FMO DATABASE

FMODB ID: QVN2Y

Calculation Name: 1WOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RZ04

Base Structure: X-ray

Registration Date: 2023-09-22

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4322529.419897
FMO2-HF: Nuclear repulsion	4209573.749111
FMO2-HF: Total energy	-112955.670786
FMO2-MP2: Total energy	-113288.546445

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-0.123	1.152	-0.003	-0.741	-0.532	0.004

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.025

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ALA	0	0.036	0.011	3.870	-0.492	0.783	-0.003	-0.741	-0.532	0.004
4	A	6	HIS	0	-0.023	-0.011	6.657	0.437	0.437	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.036	0.019	10.166	0.019	0.019	0.000	0.000	0.000	0.000
6	A	8	PRO	0	-0.005	-0.015	12.965	0.073	0.073	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.014	0.018	15.676	0.032	0.032	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.011	0.013	14.467	0.063	0.063	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.019	0.009	13.434	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.013	-0.004	14.258	0.035	0.035	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.014	0.014	16.327	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.007	-0.016	16.565	0.030	0.030	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.017	-0.017	18.212	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.035	0.002	16.679	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.798	0.899	11.269	0.816	0.816	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.002	0.026	13.668	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.013	0.001	14.601	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.003	0.000	16.634	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.038	-0.016	20.032	0.028	0.028	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.029	-0.011	22.802	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	PRO	0	-0.005	-0.003	26.614	0.005	0.005	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.838	-0.916	28.748	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.027	-0.002	27.153	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.961	-0.975	26.679	0.030	0.030	0.000	0.000	0.000	0.000
25	A	27	TRP	0	-0.036	-0.033	22.240	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.003	-0.009	22.472	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.011	0.001	20.032	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.787	-0.866	20.650	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.015	0.007	20.725	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.003	-0.006	21.432	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.018	0.005	22.716	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.018	0.009	24.372	0.012	0.012	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.015	0.022	27.386	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.009	-0.018	29.075	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.030	0.030	31.532	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.018	-0.030	33.722	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.769	-0.886	37.406	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.021	-0.004	39.372	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.006	0.014	42.577	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.032	-0.006	40.048	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.014	-0.010	43.928	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.045	-0.019	45.277	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.850	0.936	41.470	0.110	0.110	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.037	0.034	40.589	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.032	0.004	36.824	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.056	0.042	34.465	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.814	0.905	33.678	0.097	0.097	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.026	-0.029	31.286	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.023	0.022	29.571	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.020	0.015	28.027	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.907	0.976	24.998	0.172	0.172	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.072	0.036	24.537	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.018	0.002	24.727	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.681	0.804	21.085	0.183	0.183	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.896	-0.953	20.090	-0.324	-0.324	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.011	0.002	20.224	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.009	-0.023	19.379	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.003	0.013	15.236	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.854	0.909	15.518	0.554	0.554	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.101	-0.051	16.962	0.014	0.014	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.043	0.030	11.246	0.055	0.055	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.010	0.035	13.863	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.026	-0.019	11.156	-0.104	-0.104	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.013	-0.015	13.886	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.047	-0.019	15.245	0.034	0.034	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.022	0.023	17.215	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.023	-0.026	20.235	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.834	-0.915	22.417	-0.214	-0.214	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.019	-0.002	19.482	0.022	0.022	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.857	0.920	19.259	0.191	0.191	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.004	0.002	14.602	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.774	0.868	17.838	0.269	0.269	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.047	0.004	17.376	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.006	0.002	12.686	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.030	-0.015	14.602	0.050	0.050	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.024	0.009	15.646	0.039	0.039	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.012	-0.014	16.305	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.026	-0.010	16.303	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.001	0.000	17.532	0.009	0.009	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.760	-0.848	19.732	-0.245	-0.245	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.032	0.016	21.584	0.011	0.011	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.030	0.020	24.194	0.014	0.014	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.866	-0.920	25.694	-0.168	-0.168	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.002	-0.004	29.169	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.024	0.013	32.302	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.013	0.005	34.554	0.009	0.009	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.052	-0.009	37.427	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.004	-0.009	40.347	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.014	-0.019	42.368	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.880	-0.938	44.063	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.049	0.016	43.930	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.034	-0.015	43.846	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.026	0.016	42.626	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.014	-0.011	40.080	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.071	0.018	39.597	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.811	-0.903	40.279	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.853	0.923	37.396	0.056	0.056	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.000	0.001	35.214	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.018	-0.014	35.577	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.847	-0.891	36.703	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.022	0.007	32.205	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.024	0.007	31.999	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.864	0.925	32.573	0.042	0.042	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.080	-0.045	31.791	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.044	0.028	26.822	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.805	0.862	28.445	0.053	0.053	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.031	-0.011	30.557	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.791	0.886	26.415	0.043	0.043	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.080	-0.037	25.061	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.843	0.923	23.473	0.084	0.084	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.002	-0.003	25.528	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	PRO	0	0.003	0.012	25.746	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.013	-0.017	24.679	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.005	-0.015	27.338	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.005	-0.005	24.528	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.041	0.028	29.233	0.008	0.008	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.016	-0.010	31.562	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.773	-0.899	34.975	-0.094	-0.094	0.000	0.000	0.000	0.000
119	A	121	HIS	1	0.863	0.907	38.147	0.101	0.101	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.056	-0.054	39.537	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.006	-0.008	35.152	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.045	-0.002	37.205	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.027	0.000	38.494	0.004	0.004	0.000	0.000	0.000	0.000
124	A	126	PRO	0	-0.060	-0.019	38.392	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.049	0.032	33.884	0.003	0.003	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.038	0.026	36.773	0.004	0.004	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.758	0.860	39.159	0.058	0.058	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.057	-0.018	35.785	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.003	0.002	32.969	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.013	0.010	38.681	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.857	-0.890	38.362	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.012	0.005	37.255	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.014	0.011	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.856	-0.947	42.098	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.034	0.016	38.343	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.011	-0.023	40.767	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.020	-0.011	38.830	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.012	-0.004	36.966	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.030	-0.019	37.144	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.012	-0.005	34.212	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.730	-0.862	38.102	-0.101	-0.101	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.020	0.036	40.561	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	HIS	1	0.789	0.865	42.834	0.099	0.099	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.010	0.001	44.403	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.822	-0.910	43.467	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	148	PHE	0	0.021	-0.007	45.825	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.023	-0.033	48.485	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.766	-0.829	50.582	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.003	-0.024	52.371	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.867	0.919	46.729	0.071	0.071	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.033	-0.021	51.503	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.876	-0.931	53.560	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.007	0.006	49.621	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.845	0.910	51.182	0.043	0.043	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.012	-0.005	46.330	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.002	0.007	45.767	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.020	-0.011	42.138	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.001	-0.009	43.858	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.024	-0.015	46.305	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.043	0.007	42.059	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.075	0.019	39.574	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.733	0.843	44.824	0.053	0.053	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.711	0.788	45.989	0.053	0.053	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.003	0.001	43.270	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	CYS	0	-0.012	0.004	45.160	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.862	-0.882	47.731	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.038	-0.013	46.401	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.034	-0.006	42.398	0.002	0.002	0.000	0.000	0.000	0.000
169	A	171	PRO	0	-0.003	-0.001	46.531	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.008	-0.016	42.195	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.032	-0.003	42.714	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.022	-0.016	44.975	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.053	-0.022	45.193	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.005	-0.001	42.667	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.001	0.000	41.891	0.003	0.003	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.027	-0.021	41.654	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.012	-0.014	40.229	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.065	0.030	40.769	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.061	-0.008	42.534	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.779	0.885	40.932	0.108	0.108	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.107	0.045	47.668	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.071	-0.033	49.699	0.003	0.003	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.899	0.943	52.108	0.064	0.064	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.033	0.029	48.073	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.791	-0.871	52.562	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.001	-0.007	54.267	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.814	-0.867	55.548	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.050	0.026	51.085	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.005	-0.008	52.052	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.032	-0.010	53.514	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.008	0.000	54.083	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.011	0.000	49.956	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.954	0.967	51.696	0.058	0.058	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.047	-0.014	53.645	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.834	0.920	48.805	0.050	0.050	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.015	0.017	51.577	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.000	0.002	47.783	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.023	-0.007	45.989	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.026	-0.018	46.124	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.020	-0.009	43.750	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.010	-0.002	45.491	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	MET	0	-0.030	-0.003	41.237	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.895	-0.943	45.269	-0.079	-0.079	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.858	-0.933	47.000	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.053	-0.034	40.738	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.061	-0.042	43.092	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.054	-0.017	45.386	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.868	-0.949	46.370	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.001	0.015	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.007	-0.006	42.318	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.048	0.022	43.502	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.010	-0.003	41.665	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.029	-0.021	37.952	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.038	-0.006	41.350	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.005	-0.005	44.271	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.036	0.008	38.164	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.005	0.007	39.867	0.003	0.003	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.833	0.897	39.963	0.068	0.068	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.013	-0.001	39.439	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.026	0.005	40.030	0.005	0.005	0.000	0.000	0.000	0.000
221	A	223	ASN	0	-0.026	-0.024	37.351	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.017	-0.011	35.649	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.028	-0.032	34.836	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.000	-0.017	31.046	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.060	-0.064	34.183	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.007	-0.005	31.940	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.792	-0.891	34.115	-0.124	-0.124	0.000	0.000	0.000	0.000
228	A	230	VAL	0	-0.006	-0.017	32.305	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.829	-0.889	35.049	-0.110	-0.110	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.051	0.028	38.018	0.006	0.006	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.068	-0.043	33.033	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.798	-0.889	37.221	-0.119	-0.119	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.009	0.003	37.491	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.015	0.001	38.284	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.066	-0.022	32.963	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.031	-0.024	31.453	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.019	0.022	34.263	0.009	0.009	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.015	0.012	34.175	0.007	0.007	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.027	-0.008	34.817	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.021	-0.004	37.575	0.006	0.006	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.040	-0.030	40.779	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	PRO	0	0.003	0.014	40.691	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.849	-0.922	42.384	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	246	PRO	0	-0.039	-0.022	43.275	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.880	-0.934	43.958	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.023	-0.007	40.964	0.003	0.003	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.016	-0.014	37.319	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.013	-0.021	36.058	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.026	-0.050	26.533	0.004	0.004	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.002	-0.009	32.580	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	GLN	0	0.047	0.056	33.581	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.072	0.032	34.746	0.004	0.004	0.000	0.000	0.000	0.000
253	A	255	MET	0	0.031	0.020	27.833	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.851	0.924	31.826	0.149	0.149	0.000	0.000	0.000	0.000
255	A	257	ILE	0	0.029	0.020	34.211	0.006	0.006	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.012	0.008	30.821	0.006	0.006	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.016	0.004	30.819	0.003	0.003	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.015	0.000	31.843	0.006	0.006	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.029	0.016	34.975	0.007	0.007	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.024	0.001	30.097	0.006	0.006	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.036	-0.007	32.227	0.005	0.005	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.086	-0.049	33.090	0.013	0.013	0.000	0.000	0.000	0.000
263	A	265	ASN	0	-0.043	-0.046	34.821	0.012	0.012	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.016	0.025	33.760	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.009	-0.003	30.437	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	VAL	0	0.003	0.003	31.222	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.004	-0.005	30.257	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.032	0.002	28.239	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.773	-0.810	30.454	-0.115	-0.115	0.000	0.000	0.000	0.000
270	A	272	LEU	0	0.037	0.013	28.702	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.020	-0.006	31.660	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.745	-0.878	34.495	-0.109	-0.109	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.009	0.015	29.522	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.039	-0.031	33.787	0.004	0.004	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.051	0.021	30.278	0.003	0.003	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.056	-0.033	32.356	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.059	-0.026	35.354	0.009	0.009	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.712	-0.805	32.345	-0.193	-0.193	0.000	0.000	0.000	0.000
279	A	281	PRO	0	-0.016	-0.003	32.610	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.115	-0.082	31.617	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.028	0.024	28.431	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.825	0.891	27.516	0.160	0.160	0.000	0.000	0.000	0.000
283	A	285	SER	0	0.009	-0.026	28.662	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.831	-0.928	26.410	-0.230	-0.230	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.034	-0.018	22.506	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.019	-0.011	24.545	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	289	MET	0	0.007	0.010	26.925	0.001	0.001	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.018	0.011	22.530	0.005	0.005	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.788	0.866	22.575	0.284	0.284	0.000	0.000	0.000	0.000
290	A	292	LEU	0	0.027	0.017	23.613	0.002	0.002	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.004	0.020	23.898	0.011	0.011	0.000	0.000	0.000	0.000
292	A	294	MET	0	-0.001	0.008	17.906	0.018	0.018	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.748	-0.824	22.118	-0.266	-0.266	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.004	-0.029	24.070	0.020	0.020	0.000	0.000	0.000	0.000
295	A	297	LEU	0	-0.004	0.000	21.789	0.014	0.014	0.000	0.000	0.000	0.000
296	A	298	CYS	0	-0.080	-0.037	21.179	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.803	-0.881	23.181	-0.172	-0.172	0.000	0.000	0.000	0.000
298	A	300	VAL	0	0.002	0.009	26.299	0.016	0.016	0.000	0.000	0.000	0.000
299	A	301	PHE	0	-0.024	-0.038	22.811	0.014	0.014	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.887	-0.921	23.691	-0.179	-0.179	0.000	0.000	0.000	0.000
301	A	303	HIS	0	-0.095	-0.052	25.874	0.018	0.018	0.000	0.000	0.000	0.000
302	A	304	VAL	0	-0.012	0.013	27.480	0.012	0.012	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.068	-0.029	29.301	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)