FMO DATABASE

FMODB ID: 5239Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2240030.998323
FMO2-HF: Nuclear repulsion	2160872.09107
FMO2-HF: Total energy	-79158.907253
FMO2-MP2: Total energy	-79391.012831

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.
-10.12	-5.28	2.912	-3.928	-3.824	-0.038

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 : 0.003 / 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	4	SER	0	-0.036	-0.041	3.877	0.264	1.263	-0.010	-0.491	-0.498	0.000
4	A	5	ALA	0	0.004	0.001	6.858	0.136	0.136	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.036	-0.001	10.648	0.029	0.029	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.005	-0.002	13.825	0.034	0.034	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.020	0.009	17.226	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.001	-0.020	20.342	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.755	-0.868	23.538	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.769	0.853	26.664	0.098	0.098	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.019	0.016	26.380	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.001	-0.008	28.496	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.010	-0.011	28.186	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.004	0.022	28.047	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.008	-0.007	25.459	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.008	0.006	22.414	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.003	-0.009	23.963	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.850	-0.921	26.416	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.000	-0.004	19.635	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.830	0.899	22.009	0.088	0.088	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.904	-0.959	23.064	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.063	-0.029	24.047	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.023	-0.006	18.271	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.022	0.011	21.652	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.042	-0.021	23.811	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.067	-0.054	18.872	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.043	-0.001	18.664	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.024	0.008	16.373	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.047	-0.032	17.457	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.006	-0.008	18.301	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.894	0.961	13.825	0.179	0.179	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.844	-0.935	17.787	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.022	-0.009	18.014	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.065	-0.015	16.413	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.041	-0.054	18.605	0.015	0.015	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.010	-0.001	15.988	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.793	-0.866	19.576	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.039	0.014	19.001	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.766	0.865	21.885	0.203	0.203	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.043	0.022	23.913	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.044	-0.051	25.653	0.022	0.022	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.852	0.910	28.734	0.090	0.090	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.018	0.029	31.281	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.020	-0.026	32.864	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.035	-0.025	35.101	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.968	0.977	36.944	0.058	0.058	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.003	-0.010	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.009	0.008	31.734	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.024	0.004	33.696	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.009	0.005	34.190	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.913	-0.954	30.425	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.007	0.014	28.058	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.035	-0.047	26.099	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.876	0.927	28.364	0.086	0.086	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.015	-0.007	27.068	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.006	0.000	23.712	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.047	-0.045	21.020	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.042	-0.038	21.089	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.016	0.018	16.256	0.017	0.017	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.017	0.029	17.826	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.071	0.031	13.364	0.011	0.011	0.000	0.000	0.000	0.000
62	A	63	HIS	0	-0.059	-0.045	16.724	0.008	0.008	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.030	-0.026	17.504	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.029	0.036	12.253	0.033	0.033	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.073	0.026	14.504	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.826	0.905	16.847	0.179	0.179	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.023	-0.007	14.295	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.023	-0.033	17.682	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.009	0.005	14.044	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.001	0.000	17.438	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.013	0.009	15.350	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.829	0.891	19.628	0.169	0.169	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.751	-0.837	21.364	-0.150	-0.150	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.004	0.013	18.518	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.040	0.040	17.664	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.014	-0.010	14.938	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.023	-0.007	17.083	0.022	0.022	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.031	0.025	13.126	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.063	-0.035	16.497	0.048	0.048	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.036	-0.019	18.564	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.024	0.031	20.549	0.019	0.019	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.021	-0.004	21.064	0.019	0.019	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.028	-0.006	23.040	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.040	-0.023	22.035	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.778	-0.856	18.227	-0.242	-0.242	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.073	-0.018	19.905	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.043	0.017	19.776	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.047	0.017	22.147	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.004	-0.003	25.090	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.000	-0.002	23.514	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.002	0.000	26.914	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.044	-0.019	29.334	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.014	-0.007	29.857	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.018	0.016	32.235	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.042	-0.023	28.935	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.007	-0.005	27.033	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.015	0.005	29.704	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.002	0.009	28.773	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.048	-0.035	29.147	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.004	0.016	25.273	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.902	-0.966	27.801	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.017	0.006	24.517	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.090	0.040	22.355	0.016	0.016	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.704	-0.819	24.205	-0.187	-0.187	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.011	0.019	26.976	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.055	0.051	27.343	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.026	-0.018	25.972	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.032	-0.049	30.232	0.011	0.011	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.041	-0.029	32.654	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.863	0.924	33.172	0.095	0.095	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.019	0.024	30.214	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.037	0.025	33.984	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.039	-0.014	35.157	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.047	-0.023	32.858	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	TRP	0	0.054	0.012	28.422	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	MET	0	0.009	0.013	32.451	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.050	0.015	28.701	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.873	0.936	30.653	0.106	0.106	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.005	-0.008	28.518	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.022	-0.005	25.713	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.031	-0.002	24.192	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.830	0.898	23.530	0.145	0.145	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.064	0.036	21.824	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.837	-0.886	22.027	-0.165	-0.165	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.000	-0.011	23.400	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.045	0.045	19.922	0.009	0.009	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.791	-0.890	19.658	-0.098	-0.098	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.028	-0.040	13.843	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.005	0.012	16.413	0.028	0.028	0.000	0.000	0.000	0.000
130	A	131	ILE	0	-0.014	0.004	13.127	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.041	0.010	13.981	0.013	0.013	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.899	-0.954	13.583	0.159	0.159	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.001	0.005	10.111	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.020	-0.013	9.000	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.002	0.014	9.422	0.038	0.038	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.010	-0.018	10.798	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.819	0.893	10.302	0.461	0.461	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.012	0.002	14.999	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.017	-0.009	18.481	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.011	0.006	20.829	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.025	0.014	20.721	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	PHE	0	-0.011	-0.011	24.593	0.017	0.017	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.054	0.023	27.305	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.025	-0.014	29.952	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.030	-0.019	32.902	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.034	0.028	33.131	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.018	-0.013	26.777	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.768	0.873	25.474	0.152	0.152	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.079	0.033	25.831	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.031	-0.003	21.722	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.039	-0.012	16.093	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.007	0.001	15.110	0.016	0.016	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.761	-0.863	11.104	-0.562	-0.562	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.024	-0.006	10.609	0.070	0.070	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.013	0.003	6.503	-0.112	-0.112	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.014	-0.001	5.088	0.333	0.333	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.878	-0.933	2.695	-1.214	-0.137	0.509	-0.941	-0.645	-0.006
158	A	159	GLU	-1	-0.968	-0.982	3.325	0.917	1.579	0.045	-0.355	-0.352	-0.004
159	A	160	ALA	0	-0.020	-0.015	3.446	-0.892	-0.671	0.010	-0.085	-0.146	0.000
160	A	161	GLY	0	-0.030	-0.004	4.485	-0.431	-0.435	-0.001	-0.008	0.013	0.000
161	A	162	GLU	-1	-0.864	-0.924	8.326	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.022	0.008	7.136	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.788	-0.907	9.389	-0.270	-0.270	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.034	-0.040	12.650	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.820	0.931	8.920	-0.175	-0.175	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.019	0.010	12.416	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.022	0.012	14.052	0.011	0.011	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.018	0.013	16.643	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.024	-0.014	14.887	0.009	0.009	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.785	-0.855	17.900	-0.171	-0.171	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.008	0.004	20.126	0.012	0.012	0.000	0.000	0.000	0.000
172	A	173	HIS	1	0.863	0.908	19.751	0.066	0.066	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.040	0.015	20.054	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.040	-0.023	23.632	0.007	0.007	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.834	-0.897	24.955	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.032	-0.009	24.882	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.823	0.898	28.411	0.048	0.048	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.085	0.069	25.541	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.783	0.879	27.129	0.079	0.079	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.848	-0.887	27.368	-0.097	-0.097	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.059	-0.045	20.876	0.007	0.007	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.849	0.932	20.369	0.216	0.216	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.001	-0.031	15.707	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.062	-0.049	15.176	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.038	0.006	10.956	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.843	-0.870	10.999	-0.384	-0.384	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.030	-0.036	9.271	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.046	-0.027	11.427	0.128	0.128	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.002	0.001	12.697	0.017	0.017	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.063	-0.022	10.934	0.039	0.039	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.910	-0.966	14.000	-0.231	-0.231	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.048	-0.027	10.191	0.085	0.085	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.022	-0.013	4.477	0.286	0.297	-0.001	0.000	-0.009	0.000
194	A	195	ASN	0	0.044	0.009	7.047	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.755	-0.875	2.272	-9.197	-7.323	2.360	-2.048	-2.187	-0.028
196	A	197	ILE	0	-0.030	-0.003	6.129	0.261	0.261	0.000	0.000	0.000	0.000
197	A	198	CYS	0	-0.044	-0.033	9.640	0.206	0.206	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.753	-0.847	7.953	-0.794	-0.794	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.003	0.012	8.506	0.140	0.140	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.007	-0.011	10.192	0.155	0.155	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.003	-0.016	13.033	0.107	0.107	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.009	0.013	8.882	0.048	0.048	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.025	-0.056	12.942	0.111	0.111	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.040	-0.024	16.071	0.053	0.053	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.832	0.917	16.738	0.328	0.328	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.027	-0.012	17.030	0.040	0.040	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.046	-0.021	18.957	0.033	0.033	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.939	-0.946	21.406	-0.199	-0.199	0.000	0.000	0.000	0.000

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