FMO DATABASE

FMODB ID: YQK52

Calculation Name: 2HLY-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HLY

Chain ID: A

ChEMBL ID:

UniProt ID: A9CI22

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2329774.636993
FMO2-HF: Nuclear repulsion	2249059.222984
FMO2-HF: Total energy	-80715.414008
FMO2-MP2: Total energy	-80947.97948

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:0:GLY )

Summations of interaction energy for fragment #1(A:0: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.
-0.792	1.658	-0.015	-1.205	-1.23	-0.002

Interaction energy analysis for fragmet #1(A:0:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.001

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	2	PHE	0	0.009	0.004	3.806	-2.012	0.371	-0.015	-1.197	-1.171	-0.002
4	A	3	GLU	-1	-0.951	-0.976	4.826	1.755	1.822	0.000	-0.008	-0.059	0.000
5	A	4	GLY	0	0.002	-0.001	7.082	-0.156	-0.156	0.000	0.000	0.000	0.000
6	A	5	MET	0	-0.084	-0.032	8.692	-0.278	-0.278	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.022	0.038	11.011	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.006	0.000	13.642	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.989	0.997	9.049	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	9	GLN	0	0.078	0.031	10.365	-0.113	-0.113	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.017	-0.011	11.836	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.778	-0.901	13.699	0.120	0.120	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.023	-0.012	14.977	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	13	PHE	0	0.021	0.002	15.216	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.784	0.891	17.717	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	15	ILE	0	-0.008	0.002	18.942	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.064	0.039	20.968	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.845	0.912	20.879	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.040	0.000	24.008	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.001	-0.001	24.961	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.057	0.018	26.799	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.059	-0.047	27.674	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.067	-0.034	29.820	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.008	-0.008	30.343	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	ILE	0	0.008	0.034	32.366	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.072	-0.042	34.154	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.025	-0.019	36.836	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	ASN	0	-0.036	-0.012	37.402	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	ALA	0	-0.027	-0.004	35.227	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.715	-0.832	36.339	0.053	0.053	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.065	0.016	33.585	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.004	0.022	33.177	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.012	-0.033	34.249	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.010	0.005	31.541	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.029	-0.029	29.636	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	MET	0	-0.031	-0.006	29.891	0.007	0.007	0.000	0.000	0.000	0.000
37	A	36	TYR	0	0.031	0.021	31.320	0.003	0.003	0.000	0.000	0.000	0.000
38	A	37	PHE	0	-0.009	-0.009	25.713	0.006	0.006	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.011	-0.002	26.317	0.013	0.013	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.023	-0.035	27.268	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.006	0.000	28.057	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.036	0.020	24.140	0.003	0.003	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.002	-0.002	23.813	0.011	0.011	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.012	0.001	25.500	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.035	0.008	21.828	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.003	-0.007	19.073	0.004	0.004	0.000	0.000	0.000	0.000
47	A	46	GLN	0	-0.063	-0.035	22.238	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	GLN	0	-0.068	-0.037	25.044	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.093	-0.050	20.818	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.030	-0.035	15.161	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.893	0.973	20.093	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	51	VAL	0	0.064	0.052	19.287	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.925	0.949	22.587	-0.142	-0.142	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.020	0.014	23.402	0.017	0.017	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.010	-0.014	25.019	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	55	PRO	0	0.011	0.018	27.092	0.008	0.008	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.833	0.914	28.225	-0.137	-0.137	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.093	0.039	29.986	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	GLY	0	-0.017	-0.007	32.164	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.022	0.013	31.470	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.032	-0.020	27.827	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.015	0.015	27.961	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	62	TYR	0	0.003	-0.020	22.564	0.016	0.016	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.013	0.014	23.517	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.005	-0.014	21.960	0.015	0.015	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.008	-0.009	21.906	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.029	-0.011	22.897	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	67	THR	0	-0.031	0.003	25.849	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.017	-0.001	26.863	0.008	0.008	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.011	0.018	27.237	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.004	-0.020	29.160	0.008	0.008	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.037	-0.012	28.028	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.008	-0.022	32.935	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.808	-0.894	36.097	0.049	0.049	0.000	0.000	0.000	0.000
75	A	74	HIS	0	-0.036	-0.005	39.813	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.913	0.945	41.495	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.950	-0.967	44.147	0.041	0.041	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.871	-0.954	41.990	0.046	0.046	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.052	0.046	40.444	0.002	0.002	0.000	0.000	0.000	0.000
80	A	79	TYR	0	-0.060	-0.049	37.120	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.051	-0.022	38.895	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.017	-0.025	36.152	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.030	0.040	37.055	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.018	-0.023	38.808	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.007	-0.012	40.970	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.896	-0.968	38.423	0.049	0.049	0.000	0.000	0.000	0.000
87	A	86	ASN	0	0.000	0.007	35.979	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	PHE	0	-0.078	-0.029	34.845	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	HIS	1	0.853	0.909	26.931	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.020	-0.013	30.132	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	TRP	0	-0.007	-0.008	24.750	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.016	-0.016	23.095	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.806	-0.884	22.901	0.168	0.168	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.005	-0.028	20.642	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.901	-0.941	18.515	0.324	0.324	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.013	0.002	18.748	0.034	0.034	0.000	0.000	0.000	0.000
97	A	96	TRP	0	-0.002	-0.002	11.658	0.012	0.012	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.034	0.028	18.500	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.026	-0.028	17.866	0.027	0.027	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.685	-0.793	20.301	0.105	0.105	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.019	-0.011	19.238	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	MET	0	0.020	0.032	22.661	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.024	0.018	21.275	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.075	-0.048	20.659	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	104	ALA	0	0.056	0.023	23.216	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	105	PHE	0	-0.042	-0.026	24.447	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	SER	0	0.010	-0.009	26.785	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-1.000	-0.983	28.838	0.046	0.046	0.000	0.000	0.000	0.000
109	A	108	GLY	0	-0.026	-0.018	31.991	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.009	-0.011	30.143	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.868	-0.911	33.022	0.038	0.038	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.047	-0.047	33.508	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.055	-0.031	30.228	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.033	0.000	29.467	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.028	0.021	25.135	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.033	-0.011	22.140	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.075	0.053	22.688	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.861	0.935	17.410	-0.101	-0.101	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.017	-0.004	12.010	0.007	0.007	0.000	0.000	0.000	0.000
120	A	119	PHE	0	0.015	0.017	17.070	0.012	0.012	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.000	-0.042	13.341	0.018	0.018	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.917	0.958	14.515	-0.203	-0.203	0.000	0.000	0.000	0.000
123	A	122	PRO	0	0.022	0.016	14.273	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.065	0.017	17.015	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	124	SER	0	-0.070	-0.034	18.148	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.039	-0.022	17.404	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	MET	0	-0.091	0.002	19.567	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.041	0.031	22.839	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.012	-0.026	25.143	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	129	SER	0	-0.044	-0.029	28.681	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	130	ILE	0	0.025	-0.002	29.271	0.005	0.005	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.011	-0.010	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.918	-0.940	26.829	0.104	0.104	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.004	0.007	25.410	0.010	0.010	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.041	0.032	25.719	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	135	GLN	0	-0.052	-0.025	18.798	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.000	0.001	19.282	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.024	0.005	18.259	0.014	0.014	0.000	0.000	0.000	0.000
139	A	138	ASP	-1	-0.878	-0.917	19.298	0.161	0.161	0.000	0.000	0.000	0.000
140	A	139	PHE	0	-0.032	-0.027	19.574	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.005	0.006	23.738	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	TYR	0	-0.011	-0.040	23.468	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.904	0.947	28.365	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.001	-0.011	30.978	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.841	-0.922	32.522	0.067	0.067	0.000	0.000	0.000	0.000
146	A	145	PRO	0	0.000	0.008	35.364	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.875	-0.945	36.780	0.065	0.065	0.000	0.000	0.000	0.000
148	A	147	ALA	0	-0.014	-0.009	38.255	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.024	-0.001	33.935	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.016	-0.006	37.007	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.937	0.951	39.401	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.870	0.957	37.962	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	152	PHE	0	0.007	0.005	33.126	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.004	0.015	39.088	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.864	-0.950	42.595	0.041	0.041	0.000	0.000	0.000	0.000
156	A	155	TRP	0	0.008	-0.010	34.048	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	HIS	0	-0.039	-0.016	40.499	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.893	0.961	41.602	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.025	-0.013	41.330	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.025	0.005	40.858	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	MET	0	0.018	0.009	37.253	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	ILE	0	0.043	0.027	35.672	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.022	0.008	35.506	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.793	-0.865	35.458	0.041	0.041	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.036	-0.012	33.363	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.041	0.029	31.266	0.003	0.003	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.025	-0.009	30.580	0.004	0.004	0.000	0.000	0.000	0.000
168	A	167	VAL	0	0.009	0.006	31.208	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ALA	0	0.028	0.005	27.759	0.000	0.000	0.000	0.000	0.000	0.000
170	A	169	ALA	0	-0.028	-0.013	26.497	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.036	-0.019	26.635	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	TRP	0	-0.079	-0.035	26.999	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	PHE	0	-0.007	-0.012	18.193	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.919	0.957	21.618	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.942	0.995	16.184	-0.166	-0.166	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.023	-0.005	14.139	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	176	PRO	0	-0.004	-0.006	15.066	0.007	0.007	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.934	0.954	16.982	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.044	0.061	20.463	0.015	0.015	0.000	0.000	0.000	0.000
180	A	179	MET	0	-0.045	-0.040	22.229	0.005	0.005	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.016	0.018	24.766	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ALA	0	0.068	0.037	27.839	0.004	0.004	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.033	-0.012	29.110	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	LEU	0	0.010	0.008	30.460	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.012	0.018	33.708	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	VAL	0	-0.009	-0.013	35.121	0.002	0.002	0.000	0.000	0.000	0.000
187	A	186	THR	0	0.000	0.000	37.878	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.831	-0.913	40.849	0.028	0.028	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.831	0.853	41.201	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	189	ASP	-1	-0.867	-0.908	45.305	0.023	0.023	0.000	0.000	0.000	0.000
191	A	190	GLY	0	-0.032	-0.010	46.199	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	191	LYS	1	0.780	0.886	46.053	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.001	0.003	41.485	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.965	0.986	37.092	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	194	THR	0	-0.001	-0.002	36.203	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.019	-0.011	32.638	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.020	0.005	32.175	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.014	-0.014	25.146	0.004	0.004	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.002	0.002	27.741	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.026	-0.004	26.796	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.904	-0.925	24.309	0.050	0.050	0.000	0.000	0.000	0.000
202	A	201	MET	0	-0.012	-0.006	20.810	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	LEU	0	0.011	0.004	19.268	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.041	-0.021	16.078	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.062	0.028	14.774	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	205	ALA	0	-0.066	-0.050	12.660	0.016	0.016	0.000	0.000	0.000	0.000
207	A	206	TRP	-1	-0.859	-0.925	14.777	0.235	0.235	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY )