FMO DATABASE

FMODB ID: 94G42

Calculation Name: 2WZP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WZP

Chain ID: A

ChEMBL ID:

UniProt ID: D3WAD3

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2745683.035079
FMO2-HF: Nuclear repulsion	2644697.613111
FMO2-HF: Total energy	-100985.421968
FMO2-MP2: Total energy	-101281.50611

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.
-2.566	-0.099	-0.002	-1.028	-1.436	0.003

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 : -0.002 / q_NPA : -0.015

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	0.932	0.972	3.567	-2.301	0.146	-0.001	-1.024	-1.421	0.003
4	A	5	ASN	0	-0.016	0.000	5.401	-1.032	-1.012	-0.001	-0.004	-0.015	0.000
5	A	6	PHE	0	0.045	0.004	8.262	0.127	0.127	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.013	0.025	12.121	0.014	0.014	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.008	-0.012	12.038	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.025	0.018	15.359	0.026	0.026	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.020	0.017	15.534	0.064	0.064	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.033	-0.021	15.716	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.034	-0.024	17.336	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.043	-0.031	19.195	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.033	-0.020	16.191	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.822	-0.902	12.349	0.457	0.457	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.059	-0.037	9.086	0.205	0.205	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.001	0.018	11.259	-0.105	-0.105	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.001	-0.001	12.388	0.033	0.033	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.027	0.029	13.356	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.044	-0.001	14.877	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.019	-0.002	11.705	0.043	0.043	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.059	-0.038	10.238	0.015	0.015	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.783	-0.893	13.520	-0.100	-0.100	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.025	0.000	17.047	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.890	0.920	10.466	0.729	0.729	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.013	0.024	15.958	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.005	-0.013	17.085	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.054	-0.021	18.994	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.036	-0.019	14.904	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.033	0.000	19.745	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.031	-0.005	22.254	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.068	0.053	23.294	0.012	0.012	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.082	-0.015	23.255	0.020	0.020	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.817	-0.914	22.225	-0.259	-0.259	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.045	-0.047	16.946	0.034	0.034	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.883	0.940	23.672	0.221	0.221	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.003	0.027	26.810	0.019	0.019	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.015	0.001	27.478	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.788	0.893	27.408	0.152	0.152	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.808	0.882	30.210	0.076	0.076	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.911	0.963	33.395	0.058	0.058	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.766	-0.847	36.122	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.063	-0.055	34.199	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.027	-0.027	40.211	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.015	-0.015	42.505	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.007	0.021	41.701	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.025	-0.004	44.293	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.028	0.012	47.084	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.017	-0.012	49.100	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.037	0.026	50.587	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.033	-0.006	49.482	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.022	-0.022	46.462	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.022	0.022	42.322	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.015	0.011	43.416	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.034	-0.052	39.156	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.026	0.016	40.989	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.056	0.016	37.972	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.027	-0.018	35.431	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.000	0.014	31.985	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.019	-0.019	29.350	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.005	0.006	24.840	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.032	0.010	25.922	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.063	0.022	22.000	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.004	0.001	20.568	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.842	0.915	17.743	0.191	0.191	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.025	-0.041	23.296	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.015	0.001	26.447	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.836	-0.889	29.424	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.042	-0.012	33.193	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.008	-0.002	36.135	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.023	-0.022	38.918	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.909	-0.934	37.093	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.039	-0.036	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.002	0.015	39.136	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.021	0.012	42.067	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.045	-0.033	43.672	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.941	0.984	45.945	0.062	0.062	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.052	0.024	47.727	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.939	-0.981	51.023	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.061	-0.039	47.116	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.007	0.003	43.713	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.039	-0.013	42.886	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.001	-0.004	37.948	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.016	0.007	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.004	-0.008	32.697	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.038	0.027	30.217	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.035	-0.029	29.183	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.001	-0.006	23.721	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.815	-0.900	24.851	-0.137	-0.137	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.007	-0.020	19.011	0.014	0.014	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.069	-0.053	22.283	0.016	0.016	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.021	0.014	24.049	0.021	0.021	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.004	-0.034	24.093	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.011	0.009	25.961	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.035	-0.020	29.258	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.029	0.034	25.281	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.014	-0.004	27.217	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.021	0.016	29.421	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.023	0.005	32.451	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.042	-0.039	35.192	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.050	0.039	37.124	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.813	-0.848	35.479	-0.100	-0.100	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.034	-0.007	39.910	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.018	0.001	38.821	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.034	0.037	34.252	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.025	-0.037	33.860	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	SER	0	0.002	-0.020	29.972	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.021	-0.032	26.618	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.036	-0.010	25.071	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.012	0.002	21.636	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.739	-0.867	16.255	-0.517	-0.517	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.018	0.002	17.882	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.041	-0.020	15.086	0.059	0.059	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.068	-0.057	11.737	-0.137	-0.137	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.005	0.016	13.307	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.033	-0.003	16.044	0.035	0.035	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.043	0.010	19.240	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.009	0.011	22.665	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.025	0.012	23.138	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.803	0.876	25.317	0.133	0.133	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.006	-0.007	28.003	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.015	0.012	30.030	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.016	-0.013	33.001	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.752	-0.868	34.757	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.036	-0.003	38.590	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.016	0.007	41.524	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.001	0.000	44.555	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.021	-0.020	47.821	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.035	0.032	50.530	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.071	0.030	53.258	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.068	-0.047	55.393	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.035	0.009	52.383	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.003	0.010	47.911	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.048	-0.026	50.685	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.034	-0.015	49.078	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.062	0.021	43.217	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.919	0.971	41.967	0.078	0.078	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.036	0.031	38.449	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.064	-0.025	33.912	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.015	-0.017	34.373	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.007	0.006	31.911	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.010	-0.009	29.579	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.019	0.019	28.330	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.047	-0.031	25.078	0.014	0.014	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.013	-0.013	25.295	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.927	-0.951	23.341	-0.225	-0.225	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.010	-0.006	25.966	0.017	0.017	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.011	-0.008	28.091	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.035	-0.010	30.842	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.009	-0.020	33.067	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.039	-0.002	35.991	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.871	-0.941	39.469	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.016	-0.017	38.343	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.027	-0.012	40.932	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.010	-0.005	40.690	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.007	-0.007	42.937	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.021	0.025	43.263	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.038	-0.040	42.407	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.011	0.010	38.670	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.956	-0.960	38.100	-0.098	-0.098	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.013	-0.007	37.870	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.033	0.009	35.990	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.003	-0.016	38.643	0.007	0.007	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.014	0.015	40.104	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.030	-0.023	42.667	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.032	0.027	45.505	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.006	-0.003	48.058	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.002	0.003	51.247	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.820	-0.902	53.402	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.020	0.000	56.525	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.065	0.041	57.783	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.005	-0.017	61.006	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.064	0.036	63.141	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.048	-0.008	59.834	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.029	-0.023	56.400	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.009	-0.010	54.360	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.025	0.026	49.825	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.012	-0.005	49.371	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.005	-0.007	46.781	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.812	0.914	40.994	0.081	0.081	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.994	0.990	42.917	0.068	0.068	0.000	0.000	0.000	0.000
181	A	182	ASN	0	0.036	0.017	39.214	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.027	-0.004	38.156	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.889	-0.963	41.113	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.055	0.049	44.129	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.004	-0.009	46.801	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.022	-0.007	49.044	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.009	-0.012	51.752	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.905	0.952	53.666	0.053	0.053	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.003	0.001	56.504	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.012	-0.023	56.564	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.059	0.041	60.698	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.016	-0.032	62.980	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.001	0.026	64.546	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.012	0.001	67.076	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.031	-0.017	68.543	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.007	0.017	65.309	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	GLN	0	-0.018	-0.011	68.814	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.952	0.975	68.223	0.023	0.023	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.033	0.009	66.105	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	TRP	0	-0.054	-0.012	65.408	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.026	-0.022	58.612	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.024	-0.008	59.863	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.072	-0.044	60.398	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.013	0.015	58.542	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.049	-0.020	51.948	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.017	-0.008	52.220	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.022	0.003	48.910	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.838	-0.913	45.166	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.958	0.954	42.029	0.059	0.059	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.000	-0.004	41.009	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	PHE	0	0.053	0.015	42.937	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.826	0.939	46.247	0.055	0.055	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.013	0.027	46.758	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.021	0.010	46.919	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.022	-0.014	48.632	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.022	0.000	52.448	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.033	-0.011	52.611	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.018	-0.007	55.962	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.070	-0.034	54.968	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.027	0.001	59.481	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.013	0.008	61.914	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.043	-0.035	63.857	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.026	-0.013	66.621	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.013	-0.006	67.876	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.006	-0.008	69.687	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.914	0.971	72.530	0.027	0.027	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.820	-0.901	73.179	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.075	-0.039	72.484	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.001	-0.007	68.018	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.044	-0.013	62.552	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	HIS	0	0.014	0.008	62.224	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.017	0.001	57.816	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.782	-0.886	58.873	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.017	-0.010	52.381	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.003	-0.019	54.757	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	PRO	0	0.049	0.025	50.379	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	ASN	0	0.004	0.011	49.716	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.012	-0.014	51.031	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.022	0.007	51.740	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.038	0.003	55.013	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.004	0.015	57.922	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	TRP	0	0.010	-0.011	61.368	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.007	0.003	62.985	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.046	0.031	66.261	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.025	-0.013	68.689	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.003	-0.010	71.150	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.020	0.010	69.181	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.872	-0.934	72.769	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	250	LYS	1	1.004	0.976	73.340	0.022	0.022	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.050	-0.017	73.675	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.019	-0.005	69.324	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	ILE	0	0.002	0.004	70.025	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	ALA	0	-0.003	0.000	67.259	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.009	0.004	63.229	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.836	0.912	62.460	0.036	0.036	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.054	0.029	61.515	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ASN	0	0.018	-0.001	56.775	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.054	0.039	56.811	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.032	-0.025	52.853	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.009	-0.023	49.224	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.043	0.030	47.887	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.059	-0.024	44.107	0.002	0.002	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.911	0.956	39.583	0.078	0.078	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.030	0.030	45.339	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.009	-0.008	45.598	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	267	TRP	0	0.013	0.005	41.702	-0.002	-0.002	0.000	0.000	0.000	0.000

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