FMO DATABASE

FMODB ID: 1N31Z

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	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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4285019.220834
FMO2-HF: Nuclear repulsion	4169945.744081
FMO2-HF: Total energy	-115073.476753
FMO2-MP2: Total energy	-115415.685204

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.
-3.129	0.026	1.752	-2.265	-2.643	-0.02

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 : 0.018 / q_NPA : 0.004

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	0.026	0.023	3.856	-1.243	-0.479	-0.002	-0.372	-0.391	0.001
4	A	7	ALA	0	0.006	0.007	6.603	0.441	0.441	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.011	-0.003	9.299	-0.084	-0.084	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.007	-0.014	10.151	0.069	0.069	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.043	0.030	14.302	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.011	0.004	16.875	0.027	0.027	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.052	0.016	19.839	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.006	-0.014	23.522	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.014	0.004	23.633	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.003	0.003	21.058	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.046	-0.029	21.778	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.003	-0.006	25.308	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.043	0.036	28.587	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.015	-0.031	31.215	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.005	0.006	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.067	-0.032	32.632	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.763	-0.847	33.718	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.003	0.006	32.354	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.017	-0.033	33.190	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	VAL	0	0.043	0.005	31.245	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.923	-0.938	30.970	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.038	-0.032	31.044	0.001	0.001	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.031	0.017	28.017	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.037	-0.036	26.530	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.013	0.013	26.052	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.078	-0.040	26.075	0.005	0.005	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.036	0.018	21.318	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.862	0.940	21.238	0.020	0.020	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.912	0.970	21.198	0.003	0.003	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.043	0.016	18.998	0.008	0.008	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.017	-0.007	17.145	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.020	0.015	16.274	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.021	-0.001	15.682	0.009	0.009	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.008	-0.011	12.094	0.021	0.021	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.017	0.003	11.501	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.831	-0.892	11.778	0.103	0.103	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.022	-0.008	8.669	0.063	0.063	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.014	-0.017	7.190	0.071	0.071	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.054	-0.016	7.231	0.017	0.017	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.859	-0.893	8.206	0.422	0.422	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.023	-0.010	4.504	0.478	0.537	-0.001	-0.029	-0.029	0.000
44	A	47	TRP	0	-0.069	-0.036	2.404	-3.315	-1.429	1.669	-1.733	-1.822	-0.020
45	A	48	ARG	1	0.860	0.936	3.137	1.036	1.508	0.087	-0.130	-0.429	-0.001
46	A	49	SER	0	-0.044	-0.042	5.166	0.329	0.303	-0.001	-0.001	0.028	0.000
47	A	50	VAL	0	0.011	0.007	8.832	0.010	0.010	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.001	0.005	12.287	0.057	0.057	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.002	-0.006	14.759	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	HIS	0	0.021	0.005	18.300	0.008	0.008	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.035	0.016	21.588	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.014	-0.001	25.276	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.027	0.026	28.170	0.002	0.002	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.047	0.014	30.339	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.050	0.032	29.060	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.031	0.003	31.574	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.022	0.011	33.388	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	TYR	0	0.094	0.042	35.316	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.030	-0.016	32.732	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.032	-0.028	36.931	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.955	-0.995	39.180	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.019	-0.001	39.764	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.017	-0.034	37.240	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.807	-0.885	42.661	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.026	-0.002	44.808	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.052	-0.008	44.156	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.032	0.014	47.925	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.028	0.010	50.534	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.874	-0.936	51.638	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.874	0.950	47.629	0.026	0.026	0.000	0.000	0.000	0.000
71	A	74	PRO	0	-0.006	0.003	45.358	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.845	0.899	43.124	0.024	0.024	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.051	-0.014	38.507	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.013	0.023	38.163	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.049	0.001	34.618	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.059	0.025	33.047	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.006	0.006	32.361	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.038	0.020	33.051	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.017	-0.015	28.529	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.045	0.031	28.475	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.028	-0.006	28.544	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.049	-0.033	28.356	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.043	-0.020	24.468	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.027	0.015	24.409	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.059	-0.028	25.983	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.002	-0.013	23.039	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.057	0.027	21.454	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.007	-0.004	21.407	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.030	-0.008	23.256	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.004	-0.010	18.590	0.003	0.003	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.839	0.908	18.432	0.141	0.141	0.000	0.000	0.000	0.000
92	A	95	HIS	0	0.007	0.009	19.195	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	96	SER	0	-0.016	-0.027	20.949	0.008	0.008	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.010	0.009	13.331	0.009	0.009	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.782	-0.875	16.736	-0.140	-0.140	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.871	-0.912	18.089	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.801	-0.889	17.137	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.010	-0.010	12.157	0.013	0.013	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.956	0.991	15.728	0.090	0.090	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.767	0.864	18.675	0.027	0.027	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.764	0.861	14.771	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.018	0.018	16.344	0.008	0.008	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.017	-0.008	10.610	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.051	-0.034	14.597	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.004	0.009	11.611	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.016	-0.010	14.853	0.023	0.023	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.010	0.009	14.049	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.003	0.007	14.651	0.034	0.034	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.002	-0.008	17.290	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.003	0.005	17.513	0.011	0.011	0.000	0.000	0.000	0.000
111	A	114	ILE	0	0.001	0.013	20.452	0.006	0.006	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.019	-0.021	21.279	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.851	0.898	23.657	0.122	0.122	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.035	-0.022	24.394	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.006	0.027	26.888	0.007	0.007	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.015	-0.020	28.924	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.779	-0.868	31.626	-0.041	-0.041	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.005	-0.016	34.508	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.079	-0.055	37.880	0.003	0.003	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.822	-0.900	34.464	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.054	0.005	37.399	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.015	0.003	36.709	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	PHE	0	0.008	-0.019	35.796	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.066	-0.021	40.332	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.016	-0.008	42.023	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.051	0.047	40.029	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.029	-0.036	39.268	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.909	0.981	31.294	0.033	0.033	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.004	-0.013	37.628	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.024	-0.008	36.307	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.052	0.032	38.874	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.058	0.046	40.846	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.058	-0.030	43.945	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.039	-0.041	44.153	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.027	-0.001	49.249	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.736	0.825	52.668	0.011	0.011	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.828	-0.921	54.644	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.874	-0.929	50.795	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.017	0.010	50.388	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.802	-0.881	51.343	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.785	-0.840	53.775	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.013	-0.012	47.823	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.052	-0.042	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.808	0.883	51.023	0.017	0.017	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.812	0.885	51.274	0.021	0.021	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.012	-0.006	47.064	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.027	0.027	47.292	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	TRP	0	-0.041	-0.018	44.160	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.048	0.033	44.693	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.033	0.011	45.161	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.845	0.921	43.652	0.016	0.016	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.912	0.968	47.204	0.009	0.009	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.749	-0.844	45.618	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.041	-0.029	47.048	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.826	0.881	44.021	0.009	0.009	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.020	0.018	50.578	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.017	0.016	50.447	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	PHE	0	0.000	-0.017	48.863	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.853	0.930	40.385	0.016	0.016	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.913	0.949	40.937	0.031	0.031	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.072	-0.038	40.938	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.000	0.006	36.501	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.016	0.004	36.666	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.046	-0.039	32.299	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.001	0.014	32.760	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.828	0.873	29.990	0.020	0.020	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.038	-0.007	25.672	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.011	-0.006	27.687	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.028	-0.026	24.637	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.001	-0.005	20.306	0.005	0.005	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.007	-0.005	22.997	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.738	-0.835	22.032	-0.132	-0.132	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.816	0.885	15.880	0.244	0.244	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.817	-0.910	17.356	-0.256	-0.256	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.042	0.038	17.169	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.046	-0.026	14.615	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.014	-0.010	13.067	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.917	-0.958	12.396	-0.323	-0.323	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.007	-0.004	13.304	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.004	-0.008	9.479	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.024	0.001	8.497	-0.217	-0.217	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.927	-0.956	9.342	-0.374	-0.374	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.060	-0.048	10.509	0.007	0.007	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.025	-0.011	6.356	-0.122	-0.122	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.031	0.012	7.810	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.030	0.027	10.927	0.047	0.047	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.021	0.000	13.756	0.010	0.010	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.018	0.005	16.948	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.041	-0.037	18.651	0.014	0.014	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.044	0.024	21.243	0.013	0.013	0.000	0.000	0.000	0.000
191	A	194	GLY	0	-0.040	-0.038	23.217	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.016	0.001	24.042	0.007	0.007	0.000	0.000	0.000	0.000
193	A	196	GLY	0	-0.005	-0.007	24.970	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.027	-0.025	25.622	0.010	0.010	0.000	0.000	0.000	0.000
195	A	198	PRO	0	-0.012	0.011	28.898	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.023	-0.024	30.057	0.003	0.003	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.006	0.006	32.457	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.857	-0.934	33.281	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.772	0.856	35.741	0.048	0.048	0.000	0.000	0.000	0.000
200	A	203	PRO	0	0.002	-0.007	38.840	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	GLY	0	0.010	-0.002	40.402	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.002	0.008	36.142	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	206	VAL	0	-0.022	-0.003	34.921	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.007	0.002	30.265	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.813	-0.876	34.489	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.019	-0.013	33.506	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.024	0.020	34.773	0.004	0.004	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.813	-0.887	35.429	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.000	0.002	34.495	0.003	0.003	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.013	-0.011	31.043	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.055	0.026	26.830	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.842	-0.927	26.125	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.859	0.909	21.254	0.032	0.032	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.786	-0.859	21.678	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.005	-0.018	21.811	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.023	0.019	23.032	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.014	-0.009	17.923	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.029	-0.021	17.969	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.012	0.022	19.167	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.034	0.011	16.164	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.010	-0.001	14.614	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.029	-0.036	15.014	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.031	0.017	17.213	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.008	0.005	12.745	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.051	-0.016	12.862	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.023	0.021	10.411	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.802	-0.907	6.867	-0.071	-0.071	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.052	-0.023	9.835	0.157	0.157	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.017	0.022	12.082	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	233	VAL	0	0.010	-0.007	12.224	0.052	0.052	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.047	-0.014	15.279	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.018	-0.008	15.445	0.020	0.020	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.040	-0.050	19.565	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.885	-0.924	23.293	0.020	0.020	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.003	0.007	25.469	0.003	0.003	0.000	0.000	0.000	0.000
236	A	239	PRO	0	0.021	0.009	23.811	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.029	-0.014	23.488	0.014	0.014	0.000	0.000	0.000	0.000
238	A	241	VAL	0	-0.015	-0.010	24.457	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.031	0.012	27.066	0.007	0.007	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.008	0.007	30.587	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.047	-0.046	33.598	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.004	0.007	32.145	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.008	0.009	34.852	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	247	ARG	1	0.868	0.932	37.466	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.900	-0.954	39.213	0.026	0.026	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.013	0.000	39.658	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.847	-0.898	33.894	0.041	0.041	0.000	0.000	0.000	0.000
248	A	251	ARG	1	0.914	0.942	32.017	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	252	TRP	0	0.021	-0.005	27.556	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.029	-0.006	27.314	0.006	0.006	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.859	0.944	19.511	-0.186	-0.186	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.945	0.956	19.314	-0.201	-0.201	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.019	0.012	23.955	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	257	ALA	0	0.038	0.033	24.287	0.006	0.006	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.061	0.017	24.139	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	259	SER	0	0.021	-0.001	26.072	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.825	-0.878	29.346	0.039	0.039	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.018	0.007	25.379	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.875	0.910	28.868	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.813	0.901	31.036	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	264	TYR	0	0.013	-0.004	31.770	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.019	-0.003	29.459	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.803	0.902	32.953	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.860	-0.916	36.051	0.011	0.011	0.000	0.000	0.000	0.000
265	A	268	GLY	0	0.010	0.008	36.685	0.001	0.001	0.000	0.000	0.000	0.000
266	A	269	HIS	0	-0.017	-0.018	34.428	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	PHE	0	-0.019	-0.010	30.477	0.002	0.002	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.047	0.021	32.782	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	272	PRO	0	0.048	0.010	32.479	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	GLY	0	-0.005	0.011	32.626	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	274	SER	0	-0.025	-0.015	29.964	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	MET	0	0.050	0.035	26.241	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	276	GLY	0	0.028	0.018	28.036	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	PRO	0	0.047	0.012	27.401	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.839	0.923	23.880	0.004	0.004	0.000	0.000	0.000	0.000
276	A	279	VAL	0	0.036	0.014	23.709	0.003	0.003	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.839	-0.886	25.353	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.001	0.007	21.917	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.030	0.017	20.575	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.027	-0.012	21.415	0.005	0.005	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.012	-0.004	22.525	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.007	-0.003	13.705	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.011	0.014	19.229	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.870	-0.930	20.548	0.009	0.009	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.913	0.965	21.341	0.060	0.060	0.000	0.000	0.000	0.000
286	A	289	THR	0	-0.028	-0.015	16.530	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	290	GLY	0	-0.015	0.000	17.538	0.006	0.006	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.818	0.913	11.148	0.126	0.126	0.000	0.000	0.000	0.000
289	A	292	PRO	0	-0.021	-0.023	14.738	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.019	0.024	15.592	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.047	-0.019	14.961	0.020	0.020	0.000	0.000	0.000	0.000
292	A	295	ILE	0	0.019	0.013	17.898	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.019	-0.001	20.246	0.017	0.017	0.000	0.000	0.000	0.000
294	A	297	SER	0	0.041	0.038	20.951	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	298	LEU	0	-0.004	-0.011	18.543	0.009	0.009	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.872	-0.953	18.973	0.037	0.037	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.912	-0.960	19.625	0.111	0.111	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.013	-0.001	15.249	0.032	0.032	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.817	0.881	12.064	-0.220	-0.220	0.000	0.000	0.000	0.000
300	A	303	GLN	0	0.044	0.012	13.266	0.098	0.098	0.000	0.000	0.000	0.000
301	A	304	VAL	0	-0.038	-0.005	15.770	0.029	0.029	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.037	0.006	9.057	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.024	-0.002	11.505	0.141	0.141	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.046	-0.015	12.672	0.003	0.003	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.031	-0.023	15.221	-0.079	-0.079	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.009	-0.005	17.747	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.046	0.026	18.827	0.012	0.012	0.000	0.000	0.000	0.000
308	A	311	THR	0	-0.050	-0.031	20.897	0.007	0.007	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.016	-0.008	17.798	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	313	VAL	0	-0.017	-0.010	19.907	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	314	MET	0	-0.019	-0.011	19.938	0.018	0.018	0.000	0.000	0.000	0.000
312	A	315	LEU	0	0.088	0.031	20.469	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	316	GLY	0	-0.042	-0.018	22.829	0.005	0.005	0.000	0.000	0.000	0.000

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