FMO DATABASE

FMODB ID: YNQ32

Calculation Name: 2C2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C2Y

Chain ID: A

ChEMBL ID:

UniProt ID: P9WG81

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	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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3468123.188979
FMO2-HF: Nuclear repulsion	3365794.372474
FMO2-HF: Total energy	-102328.816506
FMO2-MP2: Total energy	-102630.046035

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:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-4.984	-0.397	1.346	-3.072	-2.862	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.020

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	ILE	0	-0.020	-0.018	3.859	0.532	1.880	-0.008	-0.728	-0.612	0.004
4	A	5	MET	0	-0.028	-0.002	6.738	0.440	0.440	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.002	0.002	8.831	0.212	0.212	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.737	-0.875	12.251	-0.218	-0.218	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.054	0.021	14.550	0.031	0.031	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.784	0.876	15.774	0.333	0.333	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.043	0.024	17.471	0.026	0.026	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.004	-0.009	17.862	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.799	0.873	20.481	0.197	0.197	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.827	-0.885	22.757	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.836	-0.884	21.969	-0.293	-0.293	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.010	0.003	23.956	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.034	-0.031	26.699	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.028	0.020	27.830	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.847	-0.902	28.949	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.003	-0.015	30.177	0.012	0.012	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.869	0.942	32.406	0.097	0.097	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.069	-0.035	31.754	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.746	0.832	31.716	0.155	0.155	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.007	-0.005	36.441	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.007	0.008	38.350	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.011	-0.009	39.691	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.073	-0.032	39.436	0.003	0.003	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.890	-0.916	42.540	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.004	-0.001	44.239	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.067	-0.031	45.678	0.002	0.002	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.018	-0.008	47.380	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.839	0.919	43.602	0.082	0.082	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.038	-0.011	43.307	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.009	0.016	39.351	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.048	0.007	41.370	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.040	-0.012	35.776	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.046	0.008	39.953	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.031	-0.029	38.021	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.008	0.018	40.817	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.027	-0.011	39.154	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.012	0.005	42.163	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.022	0.011	43.300	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.914	-0.957	42.497	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.752	-0.842	36.599	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	44	PRO	0	0.003	-0.009	36.060	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.004	0.007	33.258	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.010	-0.034	33.802	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.017	-0.016	35.998	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.059	-0.017	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.021	-0.009	28.863	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.033	0.018	32.808	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.893	0.936	35.152	0.053	0.053	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.015	-0.007	31.463	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.866	0.938	32.275	0.108	0.108	0.000	0.000	0.000	0.000
53	A	54	HIS	0	0.036	0.027	33.528	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.003	-0.002	33.071	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.810	-0.879	29.130	-0.122	-0.122	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.019	0.003	32.341	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.043	0.021	35.493	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.785	0.886	29.576	0.100	0.100	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.017	-0.011	31.919	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.017	0.006	34.570	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.044	-0.005	35.194	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.027	0.000	38.960	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.031	-0.033	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.007	0.014	41.499	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.840	0.905	39.533	0.057	0.057	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.832	0.880	44.136	0.059	0.059	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.802	-0.885	42.717	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.007	0.000	45.408	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.040	0.024	46.619	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.028	-0.015	46.646	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.900	-0.959	47.829	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.022	0.009	48.161	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.035	0.013	51.745	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.073	0.003	50.514	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.044	0.002	52.282	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.095	0.051	52.511	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.008	0.021	45.917	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.008	-0.021	49.481	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.873	-0.943	51.400	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.039	-0.031	47.626	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.023	-0.012	46.001	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.817	-0.865	48.290	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.799	-0.864	49.925	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.002	-0.010	44.329	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.007	0.021	47.060	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.018	-0.013	48.741	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.067	-0.034	48.722	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.012	-0.013	48.744	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.859	-0.930	47.148	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.099	-0.022	44.518	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	THR	0	0.024	0.005	41.287	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.011	0.003	40.093	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.039	-0.044	40.016	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.050	-0.004	35.539	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.048	0.014	38.757	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.067	-0.044	33.616	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.016	0.033	36.310	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.038	-0.023	35.802	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.037	0.006	38.549	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.002	-0.007	42.326	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.829	0.907	41.307	0.061	0.061	0.000	0.000	0.000	0.000
102	A	103	HIS	0	-0.042	-0.004	45.694	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.047	-0.016	46.313	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.851	-0.927	45.821	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.785	-0.906	40.811	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.073	-0.027	41.999	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.033	0.009	43.227	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.025	-0.012	44.286	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.021	-0.020	38.805	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.901	-0.958	42.470	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.762	0.869	44.637	0.057	0.057	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.027	0.001	41.595	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.785	-0.895	44.772	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.036	-0.019	42.033	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.045	-0.029	41.586	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.805	0.909	41.930	0.071	0.071	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.768	-0.874	37.481	-0.120	-0.120	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.019	0.024	36.263	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.830	-0.958	32.525	-0.138	-0.138	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.018	0.000	32.599	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.060	-0.060	31.706	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.064	0.063	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.038	0.009	38.817	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.010	-0.018	40.252	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.069	-0.056	37.468	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.002	0.003	33.780	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.021	0.012	36.737	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.879	0.930	39.221	0.100	0.100	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.029	-0.006	31.450	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.039	-0.020	35.517	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.049	-0.025	37.123	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.010	0.014	36.823	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.041	-0.024	37.886	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.032	-0.024	37.801	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.036	0.018	37.300	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.007	0.026	35.908	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.014	0.000	30.311	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.004	0.023	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.014	0.025	28.472	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.032	0.028	23.375	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.022	-0.006	23.971	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.815	0.880	24.516	0.166	0.166	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.033	0.003	23.333	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.022	-0.011	19.250	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.017	0.002	19.771	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.007	0.011	21.341	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.010	-0.012	15.564	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.012	-0.005	15.403	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.881	0.905	16.920	0.275	0.275	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.758	0.860	17.864	0.392	0.392	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.011	-0.008	12.549	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.906	-0.948	14.551	-0.618	-0.618	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.051	-0.008	12.862	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.031	-0.018	16.492	0.061	0.061	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.020	-0.016	19.495	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.015	0.010	21.755	0.014	0.014	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.034	-0.020	23.080	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.009	0.010	19.112	0.012	0.012	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.013	-0.011	19.905	0.049	0.049	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.014	-0.003	19.048	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.009	0.008	19.042	0.047	0.047	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.016	-0.009	19.843	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.007	0.011	18.384	0.037	0.037	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.076	0.034	22.220	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.892	0.933	25.139	0.124	0.124	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.037	0.022	27.910	0.013	0.013	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.015	-0.021	29.380	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.039	0.028	29.404	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.015	0.000	23.584	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.052	0.031	25.462	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.926	0.965	26.420	0.135	0.135	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.033	0.018	29.162	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.004	0.008	22.438	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.063	0.020	26.517	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.020	0.008	27.837	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.037	-0.015	26.247	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.013	-0.003	22.626	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.009	-0.014	26.711	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.861	0.934	29.654	0.219	0.219	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.980	0.975	30.277	0.138	0.138	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.038	-0.029	30.505	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.820	-0.841	25.919	-0.253	-0.253	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.026	-0.030	26.031	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.060	0.056	23.389	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.031	-0.007	24.053	0.039	0.039	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.032	-0.017	23.680	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.008	-0.013	23.368	0.023	0.023	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.021	0.000	24.435	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.034	-0.013	23.910	0.023	0.023	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.006	-0.021	25.912	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.068	0.024	27.256	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.000	0.014	29.018	0.011	0.011	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.048	-0.016	25.508	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.968	0.977	27.228	0.111	0.111	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.863	-0.944	23.805	-0.147	-0.147	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.059	0.028	21.216	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	198	PRO	0	0.041	0.023	19.536	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.022	0.000	19.609	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.038	-0.008	21.894	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.009	-0.033	16.940	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.848	0.912	15.957	0.140	0.140	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.082	-0.047	16.794	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.025	0.007	15.817	0.010	0.010	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.807	-0.882	15.265	-0.562	-0.562	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.033	-0.017	14.492	-0.115	-0.115	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.019	0.015	14.656	0.098	0.098	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.017	-0.018	15.806	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.004	0.011	17.016	0.053	0.053	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.004	-0.021	18.741	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.078	-0.052	21.595	0.024	0.024	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.034	-0.007	22.354	0.019	0.019	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.084	-0.056	21.778	0.023	0.023	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.033	0.015	19.651	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.044	-0.028	14.969	0.044	0.044	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.015	0.010	16.819	0.005	0.005	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.020	-0.019	13.583	0.010	0.010	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.064	-0.008	13.770	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.052	0.011	9.809	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.814	-0.872	11.333	-0.236	-0.236	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.082	-0.012	14.015	0.012	0.012	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.039	0.023	10.384	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.867	0.932	11.746	0.730	0.730	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.021	-0.002	8.557	-0.155	-0.155	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.013	-0.009	7.654	0.198	0.198	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.047	-0.004	8.829	0.052	0.052	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.004	0.013	9.819	-0.309	-0.309	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.002	-0.008	10.616	0.200	0.200	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.012	-0.015	12.274	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.790	-0.881	14.087	-0.303	-0.303	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.056	-0.038	15.998	0.013	0.013	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.023	-0.002	19.695	0.032	0.032	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.020	-0.014	20.111	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.035	-0.004	21.941	0.014	0.014	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.918	0.946	23.673	0.038	0.038	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.006	-0.006	22.107	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.902	-0.960	25.466	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.895	-0.929	22.018	0.028	0.028	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.065	-0.033	23.544	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.076	-0.042	22.927	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.017	0.008	17.551	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.041	0.026	17.315	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.712	-0.860	17.683	-0.203	-0.203	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.053	-0.036	11.230	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	HIS	0	0.015	0.027	12.583	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.002	-0.007	9.528	-0.131	-0.131	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.836	-0.930	7.714	0.137	0.137	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.063	-0.031	7.530	-0.088	-0.088	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.029	-0.030	4.192	-0.588	-0.514	-0.001	-0.018	-0.055	0.000
249	A	250	GLU	-1	-0.923	-0.943	2.675	-0.109	1.385	0.933	-1.174	-1.253	-0.011
250	A	251	LEU	0	-0.034	-0.021	2.643	-4.129	-2.394	0.424	-1.140	-1.020	-0.016
251	A	252	ALA	0	0.004	0.018	5.032	0.297	0.338	-0.001	-0.004	-0.036	0.000
252	A	253	GLY	0	-0.003	0.001	5.055	-1.177	-1.282	-0.001	-0.008	0.114	0.000
253	A	254	HIS	0	0.003	-0.011	7.031	-0.588	-0.588	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.038	0.016	6.987	0.220	0.220	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.023	0.004	9.340	0.079	0.079	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.012	0.009	11.424	0.041	0.041	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.070	-0.030	12.634	0.054	0.054	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.050	0.015	15.916	0.030	0.030	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.013	-0.024	15.876	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.060	0.028	15.775	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.052	0.016	16.461	0.036	0.036	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.010	0.016	19.401	0.025	0.025	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.035	-0.031	19.591	0.026	0.026	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.047	0.051	19.404	0.016	0.016	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.023	-0.021	23.059	0.008	0.008	0.000	0.000	0.000	0.000
266	A	267	ARG	1	0.838	0.911	25.517	0.148	0.148	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.052	0.020	25.372	0.013	0.013	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.011	0.005	24.032	0.011	0.011	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.010	0.009	28.670	0.010	0.010	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.004	-0.009	30.954	0.009	0.009	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.012	-0.016	29.654	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	ASN	0	-0.044	-0.030	32.149	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.024	-0.009	34.424	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.010	0.012	34.981	0.007	0.007	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.739	-0.839	32.905	-0.159	-0.159	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.060	-0.016	37.160	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.077	0.049	40.195	0.005	0.005	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.831	-0.895	36.787	-0.122	-0.122	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.771	0.861	35.411	0.135	0.135	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.897	0.967	42.168	0.094	0.094	0.000	0.000	0.000	0.000

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