FMO DATABASE

FMODB ID: VQ631

Calculation Name: 2E9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E9Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YAH1

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4272086.012291
FMO2-HF: Nuclear repulsion	4157013.00366
FMO2-HF: Total energy	-115073.008631
FMO2-MP2: Total energy	-115415.203389

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-1.689	1.166	1.403	-2.004	-2.256	-0.013

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.005

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	6	LEU	0	0.025	0.016	3.797	-0.933	-0.136	-0.002	-0.427	-0.369	0.002
4	A	7	ALA	0	0.001	-0.006	6.594	0.379	0.379	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.007	0.009	9.360	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.004	-0.012	10.545	0.061	0.061	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.027	0.015	14.299	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.006	0.004	16.983	0.022	0.022	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.042	0.004	19.902	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.009	-0.018	23.606	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.012	0.004	23.608	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.001	0.004	21.225	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.044	-0.025	22.071	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.012	0.002	25.440	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.036	0.037	29.000	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.014	-0.033	31.426	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.009	0.011	33.370	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.074	-0.036	32.974	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.740	-0.834	34.057	0.000	0.000	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.024	-0.008	32.212	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.000	-0.024	33.454	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	25	VAL	0	0.035	-0.005	31.435	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.938	-0.952	31.325	0.007	0.007	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.035	-0.027	31.368	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.040	0.022	28.077	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.029	-0.021	26.942	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.013	0.017	26.381	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.062	-0.036	26.197	0.006	0.006	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.047	0.021	21.615	0.005	0.005	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.905	0.980	21.532	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.939	0.977	21.510	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.030	0.012	19.572	0.012	0.012	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.009	-0.014	17.316	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.007	0.009	16.479	0.002	0.002	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.008	-0.001	16.056	0.016	0.016	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.021	-0.014	12.399	0.032	0.032	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.015	0.003	11.846	0.011	0.011	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.866	-0.922	11.894	0.186	0.186	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.019	-0.007	8.928	0.072	0.072	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.018	-0.017	7.351	0.157	0.157	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.043	-0.009	7.227	0.015	0.015	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.872	-0.902	8.173	0.513	0.513	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.016	-0.007	4.172	0.434	0.505	-0.001	-0.023	-0.047	0.000
44	A	47	TRP	0	-0.076	-0.033	2.490	-1.539	0.062	1.318	-1.428	-1.492	-0.015
45	A	48	ARG	1	0.901	0.954	2.951	0.432	0.851	0.089	-0.125	-0.384	0.000
46	A	49	SER	0	-0.044	-0.046	5.181	0.249	0.216	-0.001	-0.001	0.036	0.000
47	A	50	VAL	0	0.022	0.018	8.819	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.025	-0.021	12.278	0.044	0.044	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.027	0.001	14.862	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	HIS	0	0.003	-0.005	18.316	0.010	0.010	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.044	0.025	21.542	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.002	0.001	25.220	0.001	0.001	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.010	0.015	28.206	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.051	0.009	30.284	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.050	0.030	28.698	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.040	0.010	31.656	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.025	0.003	33.365	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	TYR	0	0.083	0.037	35.305	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.034	-0.018	33.005	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.042	-0.032	37.108	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.951	-0.988	39.342	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.012	0.000	39.974	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.014	-0.033	37.419	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.787	-0.875	42.863	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.026	0.006	44.978	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.065	-0.017	44.243	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.035	0.024	48.041	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.025	0.011	50.619	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.886	-0.942	51.701	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.881	0.955	47.343	0.016	0.016	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.009	0.009	45.389	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.819	0.888	43.181	0.014	0.014	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.045	-0.021	38.569	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.028	0.028	37.975	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.066	0.007	34.742	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.053	0.017	33.192	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.010	0.007	32.482	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.029	0.017	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.020	-0.022	28.672	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.038	0.030	28.644	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.022	-0.005	28.617	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.060	-0.037	28.545	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.023	-0.003	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.026	0.019	24.413	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.064	-0.031	26.190	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.000	-0.014	23.147	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.054	0.027	21.624	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.002	-0.002	21.528	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.027	-0.004	23.284	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.008	-0.007	18.918	0.005	0.005	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.822	0.899	18.510	0.094	0.094	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.006	-0.007	19.371	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.028	-0.027	20.846	0.006	0.006	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.012	0.005	13.308	0.008	0.008	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.788	-0.865	16.906	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.877	-0.924	18.037	0.006	0.006	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.808	-0.881	17.250	0.049	0.049	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.006	-0.008	12.395	0.011	0.011	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.984	1.013	15.921	0.038	0.038	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.736	0.852	18.765	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.774	0.863	14.921	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.010	-0.002	16.764	0.006	0.006	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.041	-0.017	11.076	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.035	-0.026	15.124	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.014	0.005	11.642	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.000	0.007	14.995	0.016	0.016	0.000	0.000	0.000	0.000
107	A	110	VAL	0	0.003	-0.009	14.084	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.009	0.007	14.568	0.023	0.023	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.012	0.001	17.202	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.006	-0.009	17.649	0.004	0.004	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.016	0.005	20.511	0.007	0.007	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.003	-0.011	21.397	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.832	0.886	23.706	0.097	0.097	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.036	-0.029	24.214	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.012	0.011	26.645	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.027	-0.020	28.949	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.765	-0.869	31.610	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.003	-0.011	34.693	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.079	-0.056	37.785	0.003	0.003	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.841	-0.909	34.319	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.053	0.000	37.302	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.018	-0.004	36.587	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	PHE	0	-0.003	-0.022	35.769	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.048	-0.012	40.301	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.038	-0.010	41.885	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.041	0.045	39.901	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.004	-0.023	39.171	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.956	0.999	31.594	0.012	0.012	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.011	-0.008	37.683	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.031	-0.016	36.108	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.042	0.032	38.703	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.059	0.046	40.627	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.059	-0.034	43.862	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.023	-0.030	44.252	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.036	0.006	49.334	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.777	0.849	52.916	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.837	-0.920	54.973	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.898	-0.946	50.887	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.006	-0.001	50.579	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.835	-0.906	51.519	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.786	-0.846	53.783	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.001	-0.002	47.858	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.045	-0.040	49.708	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.814	0.896	50.965	0.010	0.010	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.824	0.894	51.020	0.013	0.013	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.023	-0.017	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.033	0.032	47.333	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	TRP	0	-0.057	-0.026	44.183	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.058	0.041	44.631	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.018	0.005	45.197	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.863	0.931	43.514	0.006	0.006	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.974	0.992	47.169	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.776	-0.858	45.814	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.024	-0.019	47.467	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.817	0.877	44.053	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.005	0.008	50.745	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.000	0.003	50.279	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.025	-0.017	48.770	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.888	0.950	39.996	0.003	0.003	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.905	0.946	40.805	0.018	0.018	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.069	-0.045	40.814	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.002	0.000	36.556	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.010	-0.001	36.885	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.046	-0.030	32.259	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.023	-0.002	32.546	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.843	0.884	29.828	0.009	0.009	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.045	-0.009	25.447	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.007	0.005	27.428	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.041	-0.032	24.456	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.003	-0.003	20.299	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.026	0.010	22.836	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.745	-0.838	22.174	-0.106	-0.106	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.853	0.913	15.807	0.229	0.229	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.822	-0.915	17.677	-0.221	-0.221	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.031	0.029	17.692	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.047	-0.026	14.624	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.017	-0.015	13.393	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.917	-0.957	12.833	-0.268	-0.268	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.010	-0.006	13.941	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.025	-0.018	9.529	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.024	-0.001	9.204	-0.139	-0.139	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.927	-0.955	9.973	-0.289	-0.289	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.068	-0.038	10.753	0.036	0.036	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.029	-0.010	6.634	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.034	0.018	7.952	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.021	0.026	10.996	0.027	0.027	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.007	0.014	13.610	0.012	0.012	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.007	-0.003	16.810	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.018	-0.023	18.667	0.013	0.013	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.058	0.029	21.246	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	GLY	0	-0.053	-0.051	23.136	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.012	0.000	24.031	0.004	0.004	0.000	0.000	0.000	0.000
193	A	196	GLY	0	-0.048	-0.020	25.001	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.007	-0.023	25.643	0.007	0.007	0.000	0.000	0.000	0.000
195	A	198	PRO	0	-0.026	0.012	28.906	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.012	-0.009	29.962	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.005	-0.001	32.240	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.871	-0.947	32.869	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.766	0.852	35.555	0.037	0.037	0.000	0.000	0.000	0.000
200	A	203	PRO	0	-0.007	-0.021	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	GLY	0	0.012	-0.002	40.331	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.006	0.004	36.014	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	206	VAL	0	-0.009	0.007	35.091	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.018	0.029	30.367	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.812	-0.877	34.618	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.007	-0.004	33.847	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.020	0.013	34.603	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.821	-0.887	35.219	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.007	0.001	34.516	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.024	-0.016	31.339	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.060	0.031	27.113	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.837	-0.921	26.333	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.912	0.932	21.272	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.807	-0.869	21.983	0.003	0.003	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.011	-0.011	22.018	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.027	0.016	23.056	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.020	-0.008	18.088	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.036	-0.028	17.948	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.014	0.006	18.944	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.033	0.007	16.051	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.015	0.003	14.600	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.037	-0.027	14.849	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.026	0.013	17.149	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.018	0.001	12.760	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.066	-0.019	12.557	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.025	0.022	10.322	-0.076	-0.076	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.855	-0.945	6.950	-0.407	-0.407	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.061	-0.029	9.935	0.138	0.138	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.010	0.026	11.922	-0.071	-0.071	0.000	0.000	0.000	0.000
230	A	233	VAL	0	0.010	-0.006	12.498	0.043	0.043	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.034	-0.013	15.405	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.022	-0.007	15.628	0.017	0.017	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.044	-0.040	19.678	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.929	-0.964	23.436	0.050	0.050	0.000	0.000	0.000	0.000
235	A	238	VAL	0	0.001	0.001	25.477	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	239	PRO	0	0.027	0.002	24.340	0.005	0.005	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.021	0.015	23.713	0.016	0.016	0.000	0.000	0.000	0.000
238	A	241	VAL	0	-0.029	-0.017	24.685	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.038	0.015	27.107	0.006	0.006	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.002	0.010	30.631	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.034	-0.031	33.713	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.001	0.002	32.450	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.005	0.002	35.010	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	247	ARG	1	0.852	0.926	37.342	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.864	-0.943	39.345	0.032	0.032	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.016	0.012	39.705	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.848	-0.908	34.202	0.055	0.055	0.000	0.000	0.000	0.000
248	A	251	ARG	1	0.925	0.952	31.903	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	252	TRP	0	-0.014	-0.017	27.876	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.028	-0.014	27.034	0.005	0.005	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.883	0.963	19.130	-0.205	-0.205	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.940	0.953	18.976	-0.195	-0.195	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.020	0.014	23.662	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	257	ALA	0	0.026	0.036	24.220	0.005	0.005	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.103	0.032	23.915	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	259	SER	0	-0.001	-0.012	25.840	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.803	-0.890	28.896	0.039	0.039	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.005	-0.002	25.482	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.869	0.908	28.684	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.807	0.891	30.871	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	264	TYR	0	0.016	0.005	31.828	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.016	-0.013	29.530	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.900	0.948	33.082	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.941	-0.955	36.181	0.017	0.017	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.025	0.000	36.831	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	HIS	0	-0.021	-0.017	34.436	0.003	0.003	0.000	0.000	0.000	0.000
267	A	270	PHE	0	-0.036	-0.017	30.801	0.003	0.003	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.038	0.020	33.163	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	272	PRO	0	0.048	0.008	32.764	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	GLY	0	-0.014	0.005	32.907	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	274	SER	0	-0.001	-0.013	30.167	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	MET	0	0.044	0.030	26.051	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	GLY	0	0.032	0.028	28.097	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	PRO	0	0.047	0.009	27.557	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.858	0.939	23.967	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	279	VAL	0	0.029	0.012	23.831	0.004	0.004	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.857	-0.895	25.463	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.001	0.001	22.112	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.022	0.014	20.695	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.021	-0.013	21.414	0.003	0.003	0.000	0.000	0.000	0.000
281	A	284	SER	0	0.011	0.012	22.803	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.005	0.006	13.836	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.011	0.013	19.473	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.893	-0.928	20.564	0.006	0.006	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.928	0.967	21.277	0.050	0.050	0.000	0.000	0.000	0.000
286	A	289	THR	0	-0.029	-0.014	16.438	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	290	GLY	0	-0.010	-0.001	17.827	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.822	0.916	11.212	0.147	0.147	0.000	0.000	0.000	0.000
289	A	292	PRO	0	-0.019	-0.024	14.157	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.032	0.033	15.394	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.049	-0.020	15.192	0.007	0.007	0.000	0.000	0.000	0.000
292	A	295	ILE	0	0.006	0.004	18.000	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.038	0.008	20.092	0.011	0.011	0.000	0.000	0.000	0.000
294	A	297	SER	0	0.033	0.043	20.892	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	298	LEU	0	0.007	-0.006	18.529	0.016	0.016	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.894	-0.956	19.185	0.089	0.089	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.946	-0.970	19.718	0.149	0.149	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.037	0.016	15.234	0.035	0.035	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.828	0.892	12.217	-0.299	-0.299	0.000	0.000	0.000	0.000
300	A	303	GLN	0	0.027	0.004	13.619	0.095	0.095	0.000	0.000	0.000	0.000
301	A	304	VAL	0	-0.022	-0.013	15.533	0.038	0.038	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.030	0.012	9.286	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.015	0.009	11.386	0.172	0.172	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.061	-0.023	12.523	-0.040	-0.040	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.048	-0.036	15.036	-0.091	-0.091	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.003	0.002	17.791	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.067	0.039	19.099	0.012	0.012	0.000	0.000	0.000	0.000
308	A	311	THR	0	-0.078	-0.056	21.421	0.002	0.002	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.014	-0.009	17.598	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	313	VAL	0	-0.005	-0.008	19.969	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	314	MET	0	-0.029	-0.022	19.894	0.014	0.014	0.000	0.000	0.000	0.000
312	A	315	LEU	0	0.084	0.032	19.891	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	316	GLY	0	-0.037	0.007	22.191	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)