FMO DATABASE

FMODB ID: 493NN

Calculation Name: 2HZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: A

ChEMBL ID:

UniProt ID: P32585

Base Structure: X-ray

Registration Date: 2023-06-21

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2238560.61667
FMO2-HF: Nuclear repulsion	2159402.501287
FMO2-HF: Total energy	-79158.115383
FMO2-MP2: Total energy	-79390.288433

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.
-8.767	-3.538	2.603	-3.967	-3.862	-0.032

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 : 0.007 / q_NPA : 0.008

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	SER	0	-0.044	-0.061	3.821	-0.038	1.201	-0.015	-0.661	-0.563	0.001
4	A	5	ALA	0	0.015	0.005	7.060	0.129	0.129	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.034	0.000	10.824	0.042	0.042	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.002	0.000	13.812	0.033	0.033	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.029	-0.009	17.181	0.006	0.006	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.017	-0.027	20.294	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.797	-0.895	23.456	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.783	0.871	26.284	0.078	0.078	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.033	0.012	26.924	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.022	-0.014	28.954	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.000	-0.015	28.509	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.002	0.012	28.405	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.049	0.022	25.456	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.005	0.010	22.563	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.022	-0.007	24.002	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.883	-0.939	26.082	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.009	-0.009	19.663	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.811	0.895	21.981	0.051	0.051	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.884	-0.951	23.063	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.083	-0.021	23.479	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.018	-0.003	18.009	0.008	0.008	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.028	0.003	21.487	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.074	-0.033	23.946	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.080	-0.044	18.589	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.032	-0.006	18.430	0.011	0.011	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.008	0.027	16.436	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.050	-0.029	17.515	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.003	-0.008	18.183	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.894	0.961	14.041	0.112	0.112	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.861	-0.941	18.259	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.022	-0.004	17.976	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.051	-0.006	15.763	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.012	-0.023	18.020	0.012	0.012	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.017	-0.003	15.708	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.803	-0.876	19.183	-0.154	-0.154	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.028	0.007	18.607	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.794	0.894	21.651	0.203	0.203	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.037	0.020	23.544	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.030	-0.040	25.133	0.024	0.024	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.875	0.918	28.324	0.097	0.097	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.052	-0.004	30.948	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.016	-0.019	32.512	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.017	-0.007	35.045	0.007	0.007	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.947	0.960	37.085	0.066	0.066	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.003	0.003	39.126	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.030	-0.023	32.721	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.011	0.016	33.805	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.006	-0.012	33.930	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.930	-0.964	30.597	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.042	0.045	29.048	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.026	-0.035	26.582	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.901	0.930	28.944	0.101	0.101	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.011	-0.002	26.503	0.007	0.007	0.000	0.000	0.000	0.000
56	A	57	MET	0	0.005	0.020	23.531	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.036	-0.041	20.501	0.022	0.022	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.064	-0.045	20.640	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.019	0.020	15.615	0.022	0.022	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.012	0.014	17.289	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.052	0.020	12.871	0.010	0.010	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.051	-0.037	16.284	0.015	0.015	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.038	-0.032	16.872	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.040	0.032	12.233	0.035	0.035	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.075	0.027	13.617	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.868	0.939	16.276	0.186	0.186	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.047	-0.010	13.825	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.023	-0.024	17.340	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.005	0.015	13.487	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.024	-0.015	16.969	0.027	0.027	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.017	0.014	15.051	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.837	0.895	19.521	0.195	0.195	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.779	-0.853	21.867	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.005	0.010	18.666	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.050	0.049	17.903	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.027	-0.006	15.057	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.023	0.000	17.197	0.011	0.011	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.030	0.024	13.277	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.054	-0.033	16.568	0.044	0.044	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.035	-0.011	18.330	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.013	0.024	20.082	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.030	-0.016	20.649	0.022	0.022	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.045	0.007	22.655	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.054	-0.032	22.031	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.794	-0.879	17.894	-0.255	-0.255	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.089	-0.021	20.036	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.026	0.015	20.260	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.069	0.017	22.382	0.011	0.011	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.008	-0.006	24.962	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.008	-0.004	23.844	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.002	-0.004	26.728	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.045	-0.017	29.312	0.007	0.007	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.005	-0.013	30.277	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.018	0.019	32.268	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.043	-0.008	29.173	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.006	0.007	27.174	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.023	0.005	29.778	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.002	-0.003	28.829	0.006	0.006	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.053	-0.037	29.139	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.025	0.007	25.096	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.885	-0.957	27.184	-0.116	-0.116	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.019	0.000	24.218	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.083	0.037	22.046	0.016	0.016	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.705	-0.814	23.917	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.004	0.010	26.479	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.038	0.037	27.443	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.034	-0.016	25.760	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.038	-0.033	29.926	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.042	-0.033	32.319	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.904	0.949	33.315	0.098	0.098	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.004	0.010	30.193	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.052	0.028	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.057	-0.017	35.021	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.039	-0.022	32.762	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.034	0.001	28.418	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	MET	0	0.002	0.009	32.250	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.042	0.012	28.542	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.870	0.932	29.984	0.110	0.110	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.003	-0.010	27.968	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.007	-0.012	25.592	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.031	0.000	23.737	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.852	0.918	23.559	0.126	0.126	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.064	0.038	21.592	0.010	0.010	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.876	-0.934	21.673	-0.146	-0.146	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.015	-0.019	23.297	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.056	0.040	19.578	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.832	-0.924	19.513	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.027	-0.028	13.903	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.013	-0.007	16.006	0.027	0.027	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.004	0.010	13.043	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.014	0.000	13.551	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.918	-0.955	13.623	0.288	0.288	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.018	0.012	9.927	0.024	0.024	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.045	-0.030	8.410	0.068	0.068	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.009	0.000	9.021	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.004	-0.012	10.605	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.816	0.895	10.095	0.356	0.356	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.013	0.028	14.987	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.008	0.014	18.436	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.029	0.013	20.712	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.006	0.013	20.311	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.008	-0.008	24.198	0.015	0.015	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.048	0.031	27.311	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.040	-0.020	29.554	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.026	-0.032	32.462	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.024	0.024	33.208	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.016	-0.019	26.916	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.805	0.905	25.432	0.134	0.134	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.070	0.029	25.412	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.029	-0.001	21.543	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.029	0.002	15.720	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.005	-0.010	15.121	0.016	0.016	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.802	-0.894	10.862	-0.512	-0.512	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.016	-0.003	10.353	0.071	0.071	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.037	0.032	6.395	-0.104	-0.104	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.016	-0.007	4.934	0.264	0.264	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.912	-0.946	2.710	-0.581	0.426	0.305	-0.721	-0.590	-0.005
158	A	159	GLU	-1	-0.963	-0.992	3.472	2.398	2.896	0.020	-0.236	-0.281	-0.002
159	A	160	ALA	0	-0.009	-0.002	4.553	-0.518	-0.439	-0.001	-0.026	-0.052	0.000
160	A	161	GLY	0	-0.043	-0.011	5.388	-0.743	-0.765	-0.001	0.000	0.024	0.000
161	A	162	GLU	-1	-0.891	-0.957	8.930	0.163	0.163	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.034	0.020	7.075	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.794	-0.924	9.680	-0.131	-0.131	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.021	-0.004	12.749	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.870	0.952	8.774	-0.544	-0.544	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.005	0.003	12.115	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.026	0.013	13.726	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.004	0.000	16.325	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.024	-0.020	14.519	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.777	-0.854	17.546	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.002	0.013	19.654	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	HIS	1	0.845	0.898	19.599	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.070	0.039	20.067	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.032	-0.019	23.479	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.849	-0.908	25.235	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.035	-0.010	24.896	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.804	0.888	28.144	0.016	0.016	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.061	0.042	25.258	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.843	0.933	25.923	0.036	0.036	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.839	-0.892	27.456	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.065	-0.046	20.513	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.879	0.945	20.149	0.199	0.199	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.001	-0.030	15.609	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.065	-0.052	15.183	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.054	0.015	10.839	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.866	-0.883	11.217	-0.355	-0.355	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.025	-0.040	9.554	-0.080	-0.080	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.044	-0.023	11.612	0.143	0.143	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.002	0.001	12.341	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.064	-0.019	11.712	0.059	0.059	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.918	-0.973	14.560	-0.358	-0.358	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.046	-0.025	10.690	0.048	0.048	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.010	0.011	4.929	0.138	0.138	0.000	0.000	0.000	0.000
194	A	195	ASN	0	0.016	-0.009	7.454	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.780	-0.903	2.375	-9.518	-7.090	2.295	-2.323	-2.400	-0.026
196	A	197	ILE	0	-0.048	-0.019	6.154	0.290	0.290	0.000	0.000	0.000	0.000
197	A	198	CYS	0	-0.024	-0.012	9.214	0.229	0.229	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.727	-0.828	8.002	-0.940	-0.940	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.014	0.014	8.069	0.185	0.185	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.008	-0.016	9.805	0.172	0.172	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.010	-0.021	12.761	0.122	0.122	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.006	0.008	8.763	0.081	0.081	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.033	-0.051	12.578	0.114	0.114	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.021	-0.011	15.969	0.054	0.054	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.817	0.915	16.667	0.329	0.329	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.036	-0.023	17.155	0.043	0.043	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.042	-0.013	19.047	0.030	0.030	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.952	-0.946	21.507	-0.200	-0.200	0.000	0.000	0.000	0.000

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