FMO DATABASE

FMODB ID: 7G8VK

Calculation Name: 2HZS-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZS

Chain ID: D

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2413150.862672
FMO2-HF: Nuclear repulsion	2328541.452461
FMO2-HF: Total energy	-84609.410211
FMO2-MP2: Total energy	-84855.933537

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(D:2:VAL)

Summations of interaction energy for fragment #1(D:2:VAL)

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.
-36.579	-31.346	24.93	-13.097	-17.065	-0.026

Interaction energy analysis for fragmet #1(D:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.025

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	D	4	GLN	0	0.022	0.014	3.208	-1.404	1.099	0.076	-1.119	-1.460	-0.003
4	D	5	LEU	0	0.007	0.006	5.011	0.347	0.431	-0.001	-0.007	-0.075	0.000
5	D	6	SER	0	-0.020	-0.027	8.287	-0.015	-0.015	0.000	0.000	0.000	0.000
6	D	7	LEU	0	0.007	0.007	11.081	0.094	0.094	0.000	0.000	0.000	0.000
7	D	8	PHE	0	-0.005	-0.016	12.051	-0.062	-0.062	0.000	0.000	0.000	0.000
8	D	9	GLY	0	0.088	0.043	17.042	0.047	0.047	0.000	0.000	0.000	0.000
9	D	10	SER	0	-0.072	-0.019	20.442	-0.021	-0.021	0.000	0.000	0.000	0.000
10	D	11	ILE	0	0.041	0.033	23.178	0.017	0.017	0.000	0.000	0.000	0.000
11	D	12	GLY	0	0.056	0.035	26.435	-0.012	-0.012	0.000	0.000	0.000	0.000
12	D	13	ASP	-1	-0.803	-0.910	28.546	-0.216	-0.216	0.000	0.000	0.000	0.000
13	D	14	ASP	-1	-0.908	-0.952	30.107	-0.146	-0.146	0.000	0.000	0.000	0.000
14	D	15	GLY	0	-0.064	-0.026	30.245	0.008	0.008	0.000	0.000	0.000	0.000
15	D	16	TYR	0	-0.032	-0.028	24.629	-0.017	-0.017	0.000	0.000	0.000	0.000
16	D	17	ASP	-1	-0.839	-0.923	28.020	-0.176	-0.176	0.000	0.000	0.000	0.000
17	D	18	LEU	0	0.005	0.007	29.557	-0.003	-0.003	0.000	0.000	0.000	0.000
18	D	19	LEU	0	0.038	0.037	23.229	0.000	0.000	0.000	0.000	0.000	0.000
19	D	20	ILE	0	0.037	0.016	24.025	-0.011	-0.011	0.000	0.000	0.000	0.000
20	D	21	SER	0	-0.027	-0.012	26.125	0.000	0.000	0.000	0.000	0.000	0.000
21	D	22	THR	0	-0.044	-0.029	25.800	0.008	0.008	0.000	0.000	0.000	0.000
22	D	23	LEU	0	0.047	0.012	20.599	0.004	0.004	0.000	0.000	0.000	0.000
23	D	24	THR	0	-0.018	-0.012	23.293	-0.005	-0.005	0.000	0.000	0.000	0.000
24	D	25	THR	0	-0.048	-0.010	25.246	0.007	0.007	0.000	0.000	0.000	0.000
25	D	26	ILE	0	-0.060	-0.013	21.501	0.007	0.007	0.000	0.000	0.000	0.000
26	D	27	SER	0	-0.070	-0.042	20.368	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	28	GLY	0	-0.038	-0.025	21.880	0.006	0.006	0.000	0.000	0.000	0.000
28	D	29	ASN	0	-0.096	-0.045	21.637	0.012	0.012	0.000	0.000	0.000	0.000
29	D	30	PRO	0	0.051	0.029	23.736	-0.006	-0.006	0.000	0.000	0.000	0.000
30	D	31	PRO	0	-0.008	-0.002	21.826	-0.015	-0.015	0.000	0.000	0.000	0.000
31	D	32	LEU	0	-0.016	-0.005	18.368	0.014	0.014	0.000	0.000	0.000	0.000
32	D	33	LEU	0	-0.006	0.000	20.019	-0.033	-0.033	0.000	0.000	0.000	0.000
33	D	34	TYR	0	-0.086	-0.054	14.583	0.015	0.015	0.000	0.000	0.000	0.000
34	D	35	ASN	0	0.004	-0.026	18.104	-0.004	-0.004	0.000	0.000	0.000	0.000
35	D	36	SER	0	-0.007	-0.008	13.530	-0.014	-0.014	0.000	0.000	0.000	0.000
36	D	37	LEU	0	0.003	0.015	16.450	0.022	0.022	0.000	0.000	0.000	0.000
37	D	38	CYS	0	-0.053	-0.019	13.890	-0.109	-0.109	0.000	0.000	0.000	0.000
38	D	39	THR	0	0.035	0.014	15.903	0.062	0.062	0.000	0.000	0.000	0.000
39	D	40	VAL	0	-0.010	-0.008	15.268	-0.059	-0.059	0.000	0.000	0.000	0.000
40	D	41	TRP	0	-0.008	-0.012	16.303	0.090	0.090	0.000	0.000	0.000	0.000
41	D	42	LYS	1	0.881	0.929	17.174	0.164	0.164	0.000	0.000	0.000	0.000
42	D	43	PRO	0	0.066	0.032	18.719	0.007	0.007	0.000	0.000	0.000	0.000
43	D	44	ASN	0	-0.017	-0.019	21.147	-0.002	-0.002	0.000	0.000	0.000	0.000
44	D	45	PRO	0	0.012	0.008	24.694	0.009	0.009	0.000	0.000	0.000	0.000
45	D	46	SER	0	-0.042	-0.015	27.014	0.011	0.011	0.000	0.000	0.000	0.000
46	D	47	TYR	0	-0.086	-0.045	25.534	0.006	0.006	0.000	0.000	0.000	0.000
47	D	48	ASP	-1	-0.866	-0.938	26.279	-0.041	-0.041	0.000	0.000	0.000	0.000
48	D	49	VAL	0	-0.048	-0.021	23.645	0.009	0.009	0.000	0.000	0.000	0.000
49	D	50	GLU	-1	-0.918	-0.953	24.958	0.057	0.057	0.000	0.000	0.000	0.000
50	D	51	ASN	0	0.007	0.021	21.326	0.005	0.005	0.000	0.000	0.000	0.000
51	D	52	VAL	0	-0.036	-0.035	21.701	0.021	0.021	0.000	0.000	0.000	0.000
52	D	53	ASN	0	0.033	0.021	17.796	-0.008	-0.008	0.000	0.000	0.000	0.000
53	D	54	SER	0	-0.020	-0.007	21.185	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	55	ARG	1	0.891	0.950	17.928	-0.364	-0.364	0.000	0.000	0.000	0.000
55	D	56	ASN	0	0.049	0.013	23.113	0.002	0.002	0.000	0.000	0.000	0.000
56	D	57	GLN	0	-0.035	-0.014	18.430	0.007	0.007	0.000	0.000	0.000	0.000
57	D	58	LEU	0	0.059	0.028	18.620	-0.012	-0.012	0.000	0.000	0.000	0.000
58	D	59	VAL	0	-0.027	-0.029	15.726	0.053	0.053	0.000	0.000	0.000	0.000
59	D	60	GLU	-1	-0.863	-0.910	16.354	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	61	PRO	0	0.016	0.026	16.034	-0.015	-0.015	0.000	0.000	0.000	0.000
61	D	62	ASN	0	0.043	0.022	11.587	-0.065	-0.065	0.000	0.000	0.000	0.000
62	D	63	ARG	1	0.831	0.910	14.874	0.329	0.329	0.000	0.000	0.000	0.000
63	D	64	ILE	0	-0.028	-0.001	12.089	-0.066	-0.066	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.891	0.939	9.316	1.315	1.315	0.000	0.000	0.000	0.000
65	D	66	LEU	0	0.001	0.006	11.364	-0.116	-0.116	0.000	0.000	0.000	0.000
66	D	67	SER	0	-0.074	-0.049	11.182	0.028	0.028	0.000	0.000	0.000	0.000
67	D	68	LYS	1	0.982	0.987	13.070	0.343	0.343	0.000	0.000	0.000	0.000
68	D	69	GLU	-1	-0.886	-0.920	14.895	-0.473	-0.473	0.000	0.000	0.000	0.000
69	D	70	VAL	0	-0.020	-0.016	17.342	0.031	0.031	0.000	0.000	0.000	0.000
70	D	71	PRO	0	0.006	0.021	21.071	-0.002	-0.002	0.000	0.000	0.000	0.000
71	D	72	PHE	0	0.104	0.020	21.526	0.005	0.005	0.000	0.000	0.000	0.000
72	D	73	SER	0	0.013	0.017	25.344	0.004	0.004	0.000	0.000	0.000	0.000
73	D	74	TYR	0	-0.099	-0.053	25.395	0.010	0.010	0.000	0.000	0.000	0.000
74	D	75	LEU	0	-0.027	-0.014	23.082	-0.004	-0.004	0.000	0.000	0.000	0.000
75	D	76	ILE	0	0.005	0.028	27.790	0.007	0.007	0.000	0.000	0.000	0.000
76	D	160	SER	0	0.044	0.023	23.692	0.010	0.010	0.000	0.000	0.000	0.000
77	D	161	CYS	0	-0.156	-0.073	20.532	-0.014	-0.014	0.000	0.000	0.000	0.000
78	D	162	SER	0	0.019	-0.002	19.416	0.010	0.010	0.000	0.000	0.000	0.000
79	D	163	PRO	0	0.050	0.017	16.056	-0.007	-0.007	0.000	0.000	0.000	0.000
80	D	164	TRP	0	-0.014	-0.014	14.326	0.002	0.002	0.000	0.000	0.000	0.000
81	D	165	SER	0	-0.053	-0.030	7.840	0.029	0.029	0.000	0.000	0.000	0.000
82	D	166	LEU	0	0.009	0.001	9.985	0.047	0.047	0.000	0.000	0.000	0.000
83	D	167	GLN	0	-0.020	-0.039	5.427	0.114	0.114	0.000	0.000	0.000	0.000
84	D	168	ILE	0	0.053	0.028	7.099	0.301	0.301	0.000	0.000	0.000	0.000
85	D	169	SER	0	-0.018	0.005	6.937	-0.313	-0.313	0.000	0.000	0.000	0.000
86	D	170	ASP	-1	-0.881	-0.926	7.562	0.519	0.519	0.000	0.000	0.000	0.000
87	D	171	ILE	0	-0.023	-0.001	9.560	-0.207	-0.207	0.000	0.000	0.000	0.000
88	D	172	PRO	0	-0.027	-0.014	10.615	0.089	0.089	0.000	0.000	0.000	0.000
89	D	173	ALA	0	0.034	0.026	11.282	0.133	0.133	0.000	0.000	0.000	0.000
90	D	174	ALA	0	-0.017	-0.022	12.782	-0.072	-0.072	0.000	0.000	0.000	0.000
91	D	175	GLY	0	0.027	0.005	16.545	0.041	0.041	0.000	0.000	0.000	0.000
92	D	176	ASN	0	-0.052	-0.017	18.993	-0.034	-0.034	0.000	0.000	0.000	0.000
93	D	177	ASN	0	0.020	0.000	21.402	0.004	0.004	0.000	0.000	0.000	0.000
94	D	178	ARG	1	0.911	0.969	14.671	0.247	0.247	0.000	0.000	0.000	0.000
95	D	179	SER	0	-0.011	-0.017	16.170	-0.029	-0.029	0.000	0.000	0.000	0.000
96	D	180	VAL	0	0.035	-0.007	11.697	-0.036	-0.036	0.000	0.000	0.000	0.000
97	D	181	SER	0	-0.046	-0.011	11.827	0.065	0.065	0.000	0.000	0.000	0.000
98	D	182	MET	0	0.041	0.022	8.020	-0.078	-0.078	0.000	0.000	0.000	0.000
99	D	183	GLN	0	-0.038	-0.026	6.556	0.162	0.162	0.000	0.000	0.000	0.000
100	D	184	THR	0	0.008	-0.004	3.816	-1.506	-1.258	0.002	-0.099	-0.151	0.000
101	D	185	ILE	0	-0.008	-0.014	2.434	-0.468	0.936	1.223	-0.785	-1.843	0.000
102	D	186	ALA	0	-0.035	-0.015	2.203	-8.787	-6.924	4.243	-2.925	-3.180	-0.044
103	D	187	GLU	-1	-0.810	-0.880	4.214	-2.980	-2.747	0.000	-0.026	-0.206	0.000
104	D	188	THR	0	-0.041	-0.016	5.619	0.429	0.429	0.000	0.000	0.000	0.000
105	D	189	ILE	0	0.011	0.003	8.374	-0.097	-0.097	0.000	0.000	0.000	0.000
106	D	190	ILE	0	-0.027	0.002	11.408	0.128	0.128	0.000	0.000	0.000	0.000
107	D	191	LEU	0	0.031	0.009	14.934	-0.024	-0.024	0.000	0.000	0.000	0.000
108	D	192	SER	0	0.030	0.011	17.288	0.008	0.008	0.000	0.000	0.000	0.000
109	D	193	SER	0	-0.066	-0.046	20.499	0.000	0.000	0.000	0.000	0.000	0.000
110	D	194	ALA	0	0.030	0.008	23.113	0.005	0.005	0.000	0.000	0.000	0.000
111	D	195	GLY	0	0.020	0.013	26.657	0.002	0.002	0.000	0.000	0.000	0.000
112	D	196	LYS	1	0.931	0.959	29.420	0.056	0.056	0.000	0.000	0.000	0.000
113	D	197	ASN	0	0.022	0.011	27.709	0.003	0.003	0.000	0.000	0.000	0.000
114	D	198	SER	0	0.056	0.041	25.327	-0.007	-0.007	0.000	0.000	0.000	0.000
115	D	199	SER	0	0.066	0.065	24.143	-0.019	-0.019	0.000	0.000	0.000	0.000
116	D	200	VAL	0	0.097	0.027	18.202	0.014	0.014	0.000	0.000	0.000	0.000
117	D	201	SER	0	0.031	0.011	20.835	-0.009	-0.009	0.000	0.000	0.000	0.000
118	D	202	SER	0	-0.054	-0.028	23.081	0.015	0.015	0.000	0.000	0.000	0.000
119	D	203	LEU	0	-0.008	-0.011	20.208	0.013	0.013	0.000	0.000	0.000	0.000
120	D	204	MET	0	0.016	0.030	15.891	0.005	0.005	0.000	0.000	0.000	0.000
121	D	205	ASN	0	-0.029	-0.024	20.141	0.019	0.019	0.000	0.000	0.000	0.000
122	D	206	GLY	0	-0.048	-0.016	23.479	0.017	0.017	0.000	0.000	0.000	0.000
123	D	207	LEU	0	-0.025	-0.017	16.619	0.019	0.019	0.000	0.000	0.000	0.000
124	D	208	GLY	0	-0.025	0.002	20.616	0.014	0.014	0.000	0.000	0.000	0.000
125	D	209	TYR	0	-0.068	-0.052	16.198	0.010	0.010	0.000	0.000	0.000	0.000
126	D	210	VAL	0	-0.024	-0.011	21.071	0.010	0.010	0.000	0.000	0.000	0.000
127	D	211	PHE	0	0.020	0.015	21.167	-0.025	-0.025	0.000	0.000	0.000	0.000
128	D	212	GLU	-1	-0.801	-0.863	20.363	-0.241	-0.241	0.000	0.000	0.000	0.000
129	D	213	PHE	0	0.040	0.009	17.876	0.012	0.012	0.000	0.000	0.000	0.000
130	D	214	GLN	0	0.011	0.003	19.428	-0.050	-0.050	0.000	0.000	0.000	0.000
131	D	215	TYR	0	-0.004	-0.002	13.816	0.017	0.017	0.000	0.000	0.000	0.000
132	D	216	LEU	0	0.014	0.011	18.592	-0.044	-0.044	0.000	0.000	0.000	0.000
133	D	217	THR	0	0.003	0.006	15.432	0.028	0.028	0.000	0.000	0.000	0.000
134	D	218	ILE	0	0.001	-0.002	18.629	-0.014	-0.014	0.000	0.000	0.000	0.000
135	D	219	GLY	0	0.043	0.014	19.586	0.009	0.009	0.000	0.000	0.000	0.000
136	D	220	VAL	0	-0.004	0.005	20.222	0.005	0.005	0.000	0.000	0.000	0.000
137	D	221	LYS	1	0.842	0.916	11.729	0.735	0.735	0.000	0.000	0.000	0.000
138	D	222	PHE	0	0.033	0.016	16.910	0.036	0.036	0.000	0.000	0.000	0.000
139	D	223	PHE	0	0.001	-0.002	12.453	-0.052	-0.052	0.000	0.000	0.000	0.000
140	D	224	MET	0	0.028	0.014	15.172	0.045	0.045	0.000	0.000	0.000	0.000
141	D	225	LYS	1	0.963	0.965	15.150	0.105	0.105	0.000	0.000	0.000	0.000
142	D	226	HIS	0	0.017	0.000	13.547	-0.013	-0.013	0.000	0.000	0.000	0.000
143	D	227	GLY	0	0.021	0.021	10.284	-0.003	-0.003	0.000	0.000	0.000	0.000
144	D	228	LEU	0	-0.010	0.008	10.152	-0.124	-0.124	0.000	0.000	0.000	0.000
145	D	229	ILE	0	-0.052	-0.016	10.126	0.050	0.050	0.000	0.000	0.000	0.000
146	D	230	LEU	0	0.033	-0.006	12.843	-0.027	-0.027	0.000	0.000	0.000	0.000
147	D	231	GLU	-1	-0.813	-0.873	12.475	-0.851	-0.851	0.000	0.000	0.000	0.000
148	D	232	LEU	0	0.036	0.027	16.578	0.011	0.011	0.000	0.000	0.000	0.000
149	D	233	GLN	0	-0.062	-0.046	14.165	-0.006	-0.006	0.000	0.000	0.000	0.000
150	D	234	LYS	1	0.820	0.908	19.558	0.272	0.272	0.000	0.000	0.000	0.000
151	D	235	ILE	0	0.021	-0.009	17.227	-0.028	-0.028	0.000	0.000	0.000	0.000
152	D	236	TRP	0	-0.018	-0.023	21.109	0.032	0.032	0.000	0.000	0.000	0.000
153	D	237	GLN	0	-0.051	-0.036	22.393	-0.053	-0.053	0.000	0.000	0.000	0.000
154	D	238	ILE	0	-0.059	-0.038	23.212	0.019	0.019	0.000	0.000	0.000	0.000
155	D	239	GLU	-1	-0.869	-0.923	25.331	-0.219	-0.219	0.000	0.000	0.000	0.000
156	D	240	GLU	-1	-0.889	-0.949	27.942	-0.168	-0.168	0.000	0.000	0.000	0.000
157	D	241	ALA	0	-0.060	-0.023	31.446	0.007	0.007	0.000	0.000	0.000	0.000
158	D	242	GLY	0	0.012	0.013	31.233	0.008	0.008	0.000	0.000	0.000	0.000
159	D	243	ASN	0	-0.028	-0.026	27.778	-0.018	-0.018	0.000	0.000	0.000	0.000
160	D	244	SER	0	0.033	0.024	27.439	0.007	0.007	0.000	0.000	0.000	0.000
161	D	245	GLN	0	0.023	0.004	25.525	-0.024	-0.024	0.000	0.000	0.000	0.000
162	D	246	ILE	0	0.059	0.035	21.283	0.011	0.011	0.000	0.000	0.000	0.000
163	D	247	THR	0	-0.014	0.001	21.216	-0.001	-0.001	0.000	0.000	0.000	0.000
164	D	248	SER	0	-0.036	-0.022	24.275	0.009	0.009	0.000	0.000	0.000	0.000
165	D	249	GLY	0	0.004	0.014	28.008	0.005	0.005	0.000	0.000	0.000	0.000
166	D	250	GLY	0	0.042	0.018	26.926	0.013	0.013	0.000	0.000	0.000	0.000
167	D	251	PHE	0	-0.044	-0.001	22.396	-0.014	-0.014	0.000	0.000	0.000	0.000
168	D	252	LEU	0	-0.014	-0.003	16.608	0.012	0.012	0.000	0.000	0.000	0.000
169	D	253	LEU	0	-0.026	-0.014	18.747	-0.024	-0.024	0.000	0.000	0.000	0.000
170	D	254	LYS	1	0.893	0.945	8.718	1.247	1.247	0.000	0.000	0.000	0.000
171	D	255	ALA	0	0.044	0.038	13.840	0.001	0.001	0.000	0.000	0.000	0.000
172	D	256	TYR	0	-0.073	-0.084	7.278	-0.106	-0.106	0.000	0.000	0.000	0.000
173	D	257	ILE	0	0.048	0.037	6.942	0.084	0.084	0.000	0.000	0.000	0.000
174	D	258	ASN	0	-0.004	0.015	2.638	-1.324	-0.817	0.484	-0.223	-0.768	0.002
175	D	259	VAL	0	0.034	0.013	3.179	-0.054	0.670	0.071	-0.202	-0.592	-0.001
176	D	260	SER	0	0.011	0.006	2.410	-1.772	-0.369	2.264	-1.570	-2.098	-0.011
177	D	261	ARG	1	0.923	0.939	1.939	-18.995	-22.147	16.372	-6.730	-6.490	0.031
178	D	262	GLY	0	0.002	0.017	3.054	-1.096	-1.680	0.196	0.589	-0.202	0.000
179	D	263	THR	0	-0.086	-0.055	5.529	-0.603	-0.603	0.000	0.000	0.000	0.000
180	D	264	ASP	-1	-0.845	-0.930	7.504	0.442	0.442	0.000	0.000	0.000	0.000
181	D	265	ILE	0	0.064	0.013	11.195	-0.080	-0.080	0.000	0.000	0.000	0.000
182	D	266	ASP	-1	-0.806	-0.873	12.752	0.203	0.203	0.000	0.000	0.000	0.000
183	D	267	ARG	1	0.894	0.942	8.425	-0.618	-0.618	0.000	0.000	0.000	0.000
184	D	268	ILE	0	-0.017	-0.003	7.237	-0.128	-0.128	0.000	0.000	0.000	0.000
185	D	269	ASN	0	0.025	-0.005	10.814	-0.078	-0.078	0.000	0.000	0.000	0.000
186	D	270	TYR	0	-0.043	-0.010	12.880	-0.054	-0.054	0.000	0.000	0.000	0.000
187	D	271	THR	0	-0.006	-0.034	8.260	-0.080	-0.080	0.000	0.000	0.000	0.000
188	D	272	GLU	-1	-0.830	-0.888	11.565	-0.077	-0.077	0.000	0.000	0.000	0.000
189	D	273	THR	0	-0.048	-0.018	13.530	-0.024	-0.024	0.000	0.000	0.000	0.000
190	D	274	VAL	0	0.009	0.012	13.475	-0.015	-0.015	0.000	0.000	0.000	0.000
191	D	275	LEU	0	-0.018	-0.007	10.727	-0.017	-0.017	0.000	0.000	0.000	0.000
192	D	276	MET	0	-0.003	-0.014	14.903	0.001	0.001	0.000	0.000	0.000	0.000
193	D	277	ASN	0	-0.066	-0.036	18.138	0.011	0.011	0.000	0.000	0.000	0.000
194	D	278	LEU	0	0.093	0.053	16.603	0.005	0.005	0.000	0.000	0.000	0.000
195	D	279	LYS	1	0.846	0.931	19.039	0.198	0.198	0.000	0.000	0.000	0.000
196	D	280	LYS	1	0.796	0.880	20.547	0.119	0.119	0.000	0.000	0.000	0.000
197	D	281	GLU	-1	-0.933	-0.964	22.097	-0.154	-0.154	0.000	0.000	0.000	0.000
198	D	282	LEU	0	0.018	0.011	21.035	0.007	0.007	0.000	0.000	0.000	0.000
199	D	283	GLN	0	0.034	0.016	24.570	0.008	0.008	0.000	0.000	0.000	0.000
200	D	284	GLY	0	-0.044	-0.020	26.282	0.007	0.007	0.000	0.000	0.000	0.000
201	D	285	TYR	0	-0.052	-0.022	26.591	0.005	0.005	0.000	0.000	0.000	0.000
202	D	286	ILE	0	0.013	-0.004	22.936	-0.006	-0.006	0.000	0.000	0.000	0.000
203	D	287	GLU	-1	-0.928	-0.945	23.579	-0.208	-0.208	0.000	0.000	0.000	0.000
204	D	288	LEU	0	0.040	0.034	17.659	-0.018	-0.018	0.000	0.000	0.000	0.000
205	D	289	SER	0	-0.019	-0.033	19.533	0.019	0.019	0.000	0.000	0.000	0.000
206	D	290	VAL	0	-0.036	-0.018	15.347	-0.057	-0.057	0.000	0.000	0.000	0.000
207	D	291	PRO	0	0.010	0.022	14.808	0.038	0.038	0.000	0.000	0.000	0.000
208	D	292	ASP	-1	-0.815	-0.938	16.802	-0.203	-0.203	0.000	0.000	0.000	0.000
209	D	293	ARG	1	0.883	0.945	15.096	0.070	0.070	0.000	0.000	0.000	0.000
210	D	294	GLN	0	0.028	0.002	15.780	-0.052	-0.052	0.000	0.000	0.000	0.000
211	D	295	SER	0	-0.057	-0.019	17.688	0.003	0.003	0.000	0.000	0.000	0.000
212	D	296	MET	0	-0.090	-0.038	10.608	-0.017	-0.017	0.000	0.000	0.000	0.000
213	D	297	ASP	-1	-0.769	-0.877	12.639	-0.320	-0.320	0.000	0.000	0.000	0.000
214	D	298	SER	0	-0.020	-0.019	12.737	-0.017	-0.017	0.000	0.000	0.000	0.000
215	D	299	ARG	1	0.821	0.865	14.451	0.115	0.115	0.000	0.000	0.000	0.000
216	D	300	VAL	0	-0.075	-0.039	16.474	-0.009	-0.009	0.000	0.000	0.000	0.000
217	D	301	ALA	0	0.016	0.018	19.947	0.036	0.036	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:2:VAL)