FMO DATABASE

FMODB ID: 98N42

Calculation Name: 1ZBP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBP

Chain ID: A

ChEMBL ID:

UniProt ID: Q87HD3

Base Structure: X-ray

Registration Date: 2023-09-20

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3514208.51328
FMO2-HF: Nuclear repulsion	3410504.256259
FMO2-HF: Total energy	-103704.257021
FMO2-MP2: Total energy	-104007.968705

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:THR)

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

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.
-19.356	-10.44	7.264	-5.838	-10.341	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / 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	4	TRP	0	0.092	0.044	2.490	-8.513	-1.946	3.138	-3.601	-6.103	-0.015
4	A	5	LYS	1	0.980	0.996	2.201	-7.131	-5.702	4.104	-2.041	-3.492	0.021
5	A	6	ASN	0	-0.044	-0.018	3.555	-1.879	-1.064	0.023	-0.180	-0.658	0.001
6	A	7	ALA	0	0.032	0.022	6.055	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.053	0.027	6.867	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.055	-0.027	7.220	-0.137	-0.137	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.929	-0.965	9.777	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.036	-0.025	12.154	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.039	-0.016	11.379	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.020	0.015	10.992	0.022	0.022	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.026	-0.040	11.586	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.017	-0.014	9.862	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.036	-0.030	7.317	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.045	0.032	7.718	-0.216	-0.216	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.878	-0.939	10.305	-0.298	-0.298	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.106	-0.057	5.877	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.044	-0.022	5.123	-0.332	-0.332	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.004	0.007	7.897	0.014	0.014	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.820	-0.891	9.876	-0.200	-0.200	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.008	0.003	6.231	0.037	0.037	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.009	-0.012	8.209	0.078	0.078	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.759	0.855	10.887	0.314	0.314	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.028	-0.001	9.899	0.056	0.056	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.010	-0.006	9.733	0.084	0.084	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.039	0.025	11.576	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.895	0.932	13.703	0.139	0.139	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.808	-0.871	8.045	-0.563	-0.563	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.046	0.019	10.857	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.013	-0.010	7.110	0.056	0.056	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.044	-0.013	4.094	-0.439	-0.334	-0.001	-0.016	-0.088	0.000
33	A	34	ARG	1	0.881	0.930	7.436	0.329	0.329	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.022	0.013	10.637	0.072	0.072	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.036	-0.026	6.546	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.016	-0.014	8.572	0.135	0.135	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.011	0.002	10.330	0.099	0.099	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.778	-0.857	10.730	-0.245	-0.245	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.014	-0.002	7.536	0.070	0.070	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.022	-0.008	11.876	0.051	0.051	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.086	-0.042	15.034	0.037	0.037	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.027	-0.012	12.372	0.021	0.021	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.864	-0.929	15.644	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.099	0.045	17.275	0.016	0.016	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.874	-0.935	18.426	-0.140	-0.140	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.004	-0.030	19.335	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.927	-0.945	21.473	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.913	0.957	17.389	0.194	0.194	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.019	0.005	17.293	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.758	-0.861	18.294	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.771	-0.890	21.185	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.060	-0.033	15.506	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.036	0.037	17.626	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.044	-0.021	19.165	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.110	-0.067	18.558	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.000	-0.018	16.124	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.011	-0.002	17.998	0.014	0.014	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.790	0.902	21.556	0.138	0.138	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.106	-0.041	16.958	0.013	0.013	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.010	0.002	14.581	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.029	0.023	19.100	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.860	-0.938	18.543	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.040	-0.023	16.186	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.018	0.000	19.842	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.001	-0.007	22.672	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.069	0.042	19.658	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.020	0.001	19.214	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.015	-0.022	20.167	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.017	0.008	21.980	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.048	0.013	16.594	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.836	0.900	20.441	0.108	0.108	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.026	-0.005	23.053	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.012	0.011	21.657	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.011	0.009	20.041	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.794	0.903	22.722	0.062	0.062	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.012	0.002	26.139	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.042	0.016	23.253	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.046	-0.047	25.133	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.004	-0.001	26.798	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.777	0.843	24.853	0.056	0.056	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.860	0.940	23.877	0.093	0.093	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.843	-0.907	28.548	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.005	-0.014	31.799	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.004	0.010	31.411	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.078	-0.038	32.266	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.002	0.005	35.848	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.018	-0.024	36.994	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.012	-0.003	33.825	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.001	-0.002	33.940	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.025	-0.006	35.326	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.800	0.906	37.156	0.025	0.025	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.000	-0.002	38.505	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.001	-0.005	40.430	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.043	0.033	42.597	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.930	-0.983	46.032	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.012	0.010	47.648	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.907	-0.972	46.686	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.796	-0.872	47.063	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.080	0.051	43.863	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.014	-0.020	42.137	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.779	0.864	42.977	0.018	0.018	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.018	-0.003	44.578	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.042	0.022	38.340	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.037	-0.013	39.329	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.006	-0.004	40.998	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.039	0.045	37.266	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.031	0.007	35.830	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.045	-0.026	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.034	-0.025	41.209	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	MET	0	0.010	0.014	36.308	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.053	-0.016	37.297	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.079	-0.046	38.953	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.011	0.006	40.063	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.833	-0.886	42.430	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.002	-0.056	39.572	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.855	-0.913	44.394	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.059	-0.040	46.549	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.022	-0.013	41.176	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.045	-0.035	43.729	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.889	-0.942	45.591	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.038	-0.016	44.421	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.007	0.006	42.185	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.002	0.006	43.585	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.049	-0.040	46.753	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.050	-0.036	41.416	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.788	-0.870	42.785	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.983	-0.985	45.005	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.094	-0.048	47.131	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.740	0.852	41.584	0.012	0.012	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.042	-0.021	45.602	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.927	-0.958	44.710	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.813	0.888	42.771	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.054	0.042	42.591	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.019	-0.021	38.664	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.043	-0.008	39.681	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.022	0.000	35.250	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.014	-0.033	31.265	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.955	-0.982	34.631	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.049	-0.005	37.585	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.040	-0.018	39.500	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.004	-0.004	37.612	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.000	-0.014	42.411	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.746	-0.849	43.030	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.025	-0.013	36.700	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.790	0.889	37.885	0.016	0.016	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.779	-0.870	31.778	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.022	0.002	33.386	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.813	-0.897	32.295	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.748	-0.878	34.409	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.735	0.849	31.775	0.036	0.036	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.080	-0.039	30.560	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.054	0.012	35.183	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.037	0.012	37.705	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.045	-0.010	36.085	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.048	0.034	32.070	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.719	-0.799	29.013	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.022	0.001	28.948	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.025	-0.016	23.246	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.038	0.011	27.716	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.103	0.030	27.107	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.040	-0.012	28.302	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.041	0.013	27.791	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.056	-0.021	28.647	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.026	-0.001	29.678	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.018	-0.014	31.148	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.010	-0.002	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.023	0.013	35.167	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.024	0.023	36.780	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.046	0.010	36.072	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.025	-0.020	38.524	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.000	0.012	40.474	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.051	-0.009	35.151	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.003	-0.014	38.973	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.047	-0.044	36.884	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.007	0.003	30.743	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.938	-0.966	28.845	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.015	-0.014	24.936	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.808	0.898	23.658	0.019	0.019	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.012	-0.004	20.198	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.042	-0.011	16.444	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.106	-0.080	16.066	0.020	0.020	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.052	-0.052	12.686	0.013	0.013	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.020	-0.019	7.123	0.024	0.024	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.004	0.015	11.722	0.031	0.031	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.797	-0.871	14.783	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.066	-0.044	14.517	0.021	0.021	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.052	0.026	16.674	0.012	0.012	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.006	-0.011	18.716	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.861	0.927	19.667	0.014	0.014	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.005	-0.001	20.500	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.023	-0.017	23.710	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.709	-0.830	27.370	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.051	-0.032	30.600	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.863	-0.931	34.014	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.018	0.001	36.240	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.818	-0.907	39.173	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.037	-0.030	41.844	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.126	-0.066	35.954	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.014	0.014	39.530	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.930	-0.980	37.196	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.050	-0.028	34.298	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.958	-0.965	28.477	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.022	-0.015	27.658	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.046	-0.030	20.860	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.023	0.016	24.708	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.080	-0.023	23.343	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.012	0.008	21.606	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	THR	0	0.013	0.006	20.720	0.006	0.006	0.000	0.000	0.000	0.000
209	A	210	TYR	0	0.024	-0.006	23.680	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.047	-0.018	25.338	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.791	-0.857	26.627	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.080	-0.041	22.644	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.874	-0.954	22.957	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.064	-0.044	21.406	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.748	-0.879	15.351	-0.074	-0.074	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.013	-0.003	16.936	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.003	-0.002	18.586	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.858	0.968	17.678	0.092	0.092	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.073	-0.046	12.407	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.005	0.004	16.320	0.008	0.008	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.793	0.882	11.343	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.837	-0.893	19.496	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.025	-0.030	22.865	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.857	-0.907	26.261	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	226	TRP	0	0.022	-0.001	28.599	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.766	0.873	29.693	0.031	0.031	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.027	0.030	34.252	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.032	-0.008	36.810	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.022	-0.023	39.111	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.909	-0.943	42.189	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.744	0.864	43.996	0.019	0.019	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.830	-0.907	43.098	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.001	0.027	38.864	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.048	-0.043	36.113	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.019	-0.001	32.761	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.020	-0.002	30.385	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.061	-0.025	26.589	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.025	0.007	23.105	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.049	-0.012	21.966	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.842	0.926	24.002	0.037	0.037	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.078	-0.022	27.414	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	TRP	0	-0.007	-0.010	30.304	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.021	0.022	33.542	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.008	-0.008	35.714	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.012	-0.012	38.423	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.948	-0.972	41.662	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.087	-0.035	35.206	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.028	0.018	33.913	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.003	-0.003	31.195	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.002	-0.008	26.673	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.034	0.000	24.980	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.079	-0.076	23.113	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.885	-0.903	24.609	0.009	0.009	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.040	-0.002	27.543	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.012	-0.008	27.166	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.006	-0.012	29.173	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.018	0.010	32.475	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.026	0.001	35.661	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.003	0.041	39.223	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.048	-0.028	41.903	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.838	0.941	42.338	0.003	0.003	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.872	-0.932	47.498	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.030	-0.030	50.093	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.049	-0.031	53.026	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.034	0.004	48.913	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.931	-0.970	46.058	-0.003	-0.003	0.000	0.000	0.000	0.000

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