FMO DATABASE

FMODB ID: 22Z3R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2410512.69982
FMO2-HF: Nuclear repulsion	2325902.440774
FMO2-HF: Total energy	-84610.259046
FMO2-MP2: Total energy	-84856.697028

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.
-40.629	-36.854	28.568	-14.741	-17.6	-0.027

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 : -0.048 / q_NPA : -0.015

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	0.026	0.016	2.644	-2.149	0.654	0.832	-1.494	-2.141	-0.013
4	D	5	LEU	0	-0.003	-0.001	4.738	0.377	0.447	-0.001	-0.011	-0.058	0.000
5	D	6	SER	0	-0.016	-0.023	8.095	0.044	0.044	0.000	0.000	0.000	0.000
6	D	7	LEU	0	0.000	0.007	10.951	0.082	0.082	0.000	0.000	0.000	0.000
7	D	8	PHE	0	0.018	-0.004	11.752	-0.055	-0.055	0.000	0.000	0.000	0.000
8	D	9	GLY	0	0.056	0.023	16.879	0.044	0.044	0.000	0.000	0.000	0.000
9	D	10	SER	0	-0.077	-0.028	20.343	-0.018	-0.018	0.000	0.000	0.000	0.000
10	D	11	ILE	0	0.019	0.024	22.982	0.015	0.015	0.000	0.000	0.000	0.000
11	D	12	GLY	0	0.066	0.035	26.318	-0.010	-0.010	0.000	0.000	0.000	0.000
12	D	13	ASP	-1	-0.801	-0.908	28.055	-0.222	-0.222	0.000	0.000	0.000	0.000
13	D	14	ASP	-1	-0.927	-0.961	29.861	-0.152	-0.152	0.000	0.000	0.000	0.000
14	D	15	GLY	0	-0.034	-0.013	29.987	0.008	0.008	0.000	0.000	0.000	0.000
15	D	16	TYR	0	-0.019	-0.014	24.471	-0.014	-0.014	0.000	0.000	0.000	0.000
16	D	17	ASP	-1	-0.845	-0.931	27.933	-0.178	-0.178	0.000	0.000	0.000	0.000
17	D	18	LEU	0	0.003	0.020	29.826	0.002	0.002	0.000	0.000	0.000	0.000
18	D	19	LEU	0	0.045	0.045	23.146	0.000	0.000	0.000	0.000	0.000	0.000
19	D	20	ILE	0	0.017	0.005	23.732	-0.010	-0.010	0.000	0.000	0.000	0.000
20	D	21	SER	0	-0.021	-0.011	25.924	0.002	0.002	0.000	0.000	0.000	0.000
21	D	22	THR	0	-0.038	-0.026	25.875	0.008	0.008	0.000	0.000	0.000	0.000
22	D	23	LEU	0	0.021	-0.003	20.380	0.002	0.002	0.000	0.000	0.000	0.000
23	D	24	THR	0	-0.013	-0.001	22.964	-0.006	-0.006	0.000	0.000	0.000	0.000
24	D	25	THR	0	-0.061	-0.032	25.113	0.010	0.010	0.000	0.000	0.000	0.000
25	D	26	ILE	0	-0.050	-0.006	21.479	0.009	0.009	0.000	0.000	0.000	0.000
26	D	27	SER	0	-0.057	-0.048	20.311	0.003	0.003	0.000	0.000	0.000	0.000
27	D	28	GLY	0	-0.028	0.000	21.746	0.005	0.005	0.000	0.000	0.000	0.000
28	D	29	ASN	0	-0.079	-0.047	21.487	0.014	0.014	0.000	0.000	0.000	0.000
29	D	30	PRO	0	0.042	0.021	23.403	-0.008	-0.008	0.000	0.000	0.000	0.000
30	D	31	PRO	0	-0.011	0.006	21.858	-0.016	-0.016	0.000	0.000	0.000	0.000
31	D	32	LEU	0	-0.012	-0.012	18.066	0.013	0.013	0.000	0.000	0.000	0.000
32	D	33	LEU	0	-0.001	0.000	19.641	-0.034	-0.034	0.000	0.000	0.000	0.000
33	D	34	TYR	0	-0.086	-0.057	14.379	0.016	0.016	0.000	0.000	0.000	0.000
34	D	35	ASN	0	-0.003	-0.024	17.798	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	36	SER	0	-0.021	-0.004	14.138	-0.061	-0.061	0.000	0.000	0.000	0.000
36	D	37	LEU	0	0.036	0.030	16.168	0.020	0.020	0.000	0.000	0.000	0.000
37	D	38	CYS	0	-0.042	-0.007	13.338	-0.124	-0.124	0.000	0.000	0.000	0.000
38	D	39	THR	0	0.035	0.027	15.479	0.053	0.053	0.000	0.000	0.000	0.000
39	D	40	VAL	0	-0.013	-0.010	15.272	-0.069	-0.069	0.000	0.000	0.000	0.000
40	D	41	TRP	0	0.002	-0.012	16.035	0.086	0.086	0.000	0.000	0.000	0.000
41	D	42	LYS	1	0.887	0.927	16.658	0.153	0.153	0.000	0.000	0.000	0.000
42	D	43	PRO	0	0.071	0.030	18.369	0.009	0.009	0.000	0.000	0.000	0.000
43	D	44	ASN	0	0.023	0.015	21.116	-0.013	-0.013	0.000	0.000	0.000	0.000
44	D	45	PRO	0	0.014	0.011	24.579	0.011	0.011	0.000	0.000	0.000	0.000
45	D	46	SER	0	-0.059	-0.036	26.877	0.009	0.009	0.000	0.000	0.000	0.000
46	D	47	TYR	0	-0.106	-0.058	25.373	0.007	0.007	0.000	0.000	0.000	0.000
47	D	48	ASP	-1	-0.847	-0.917	26.075	-0.036	-0.036	0.000	0.000	0.000	0.000
48	D	49	VAL	0	-0.063	-0.034	23.397	0.009	0.009	0.000	0.000	0.000	0.000
49	D	50	GLU	-1	-0.905	-0.946	25.370	0.058	0.058	0.000	0.000	0.000	0.000
50	D	51	ASN	0	-0.015	-0.001	21.663	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	52	VAL	0	-0.029	-0.014	21.415	0.015	0.015	0.000	0.000	0.000	0.000
52	D	53	ASN	0	0.036	0.020	18.417	0.010	0.010	0.000	0.000	0.000	0.000
53	D	54	SER	0	-0.005	-0.003	21.419	-0.005	-0.005	0.000	0.000	0.000	0.000
54	D	55	ARG	1	0.879	0.931	18.250	-0.358	-0.358	0.000	0.000	0.000	0.000
55	D	56	ASN	0	0.040	0.011	22.659	0.010	0.010	0.000	0.000	0.000	0.000
56	D	57	GLN	0	-0.029	-0.005	18.236	0.007	0.007	0.000	0.000	0.000	0.000
57	D	58	LEU	0	0.048	0.021	18.881	-0.003	-0.003	0.000	0.000	0.000	0.000
58	D	59	VAL	0	-0.046	-0.037	15.751	0.051	0.051	0.000	0.000	0.000	0.000
59	D	60	GLU	-1	-0.840	-0.891	16.177	-0.060	-0.060	0.000	0.000	0.000	0.000
60	D	61	PRO	0	0.024	0.028	16.237	-0.004	-0.004	0.000	0.000	0.000	0.000
61	D	62	ASN	0	0.028	0.010	11.187	-0.069	-0.069	0.000	0.000	0.000	0.000
62	D	63	ARG	1	0.817	0.890	14.312	0.348	0.348	0.000	0.000	0.000	0.000
63	D	64	ILE	0	-0.026	-0.008	11.794	-0.053	-0.053	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.878	0.935	9.203	1.209	1.209	0.000	0.000	0.000	0.000
65	D	66	LEU	0	-0.006	0.004	11.278	-0.112	-0.112	0.000	0.000	0.000	0.000
66	D	67	SER	0	-0.076	-0.058	11.116	0.013	0.013	0.000	0.000	0.000	0.000
67	D	68	LYS	1	0.861	0.921	12.937	0.332	0.332	0.000	0.000	0.000	0.000
68	D	69	GLU	-1	-0.810	-0.889	14.641	-0.404	-0.404	0.000	0.000	0.000	0.000
69	D	70	VAL	0	0.010	0.003	17.115	0.028	0.028	0.000	0.000	0.000	0.000
70	D	71	PRO	0	-0.002	0.019	20.845	-0.003	-0.003	0.000	0.000	0.000	0.000
71	D	72	PHE	0	0.105	0.019	21.474	0.008	0.008	0.000	0.000	0.000	0.000
72	D	73	SER	0	0.000	0.020	25.375	0.002	0.002	0.000	0.000	0.000	0.000
73	D	74	TYR	0	-0.049	-0.035	25.165	0.008	0.008	0.000	0.000	0.000	0.000
74	D	75	LEU	0	-0.029	-0.002	22.641	-0.001	-0.001	0.000	0.000	0.000	0.000
75	D	76	ILE	0	-0.030	-0.004	27.351	0.008	0.008	0.000	0.000	0.000	0.000
76	D	160	SER	0	0.015	0.012	23.211	0.010	0.010	0.000	0.000	0.000	0.000
77	D	161	CYS	0	-0.140	-0.066	20.616	-0.011	-0.011	0.000	0.000	0.000	0.000
78	D	162	SER	0	0.048	0.011	19.425	0.013	0.013	0.000	0.000	0.000	0.000
79	D	163	PRO	0	0.035	0.006	15.999	-0.002	-0.002	0.000	0.000	0.000	0.000
80	D	164	TRP	0	-0.028	-0.020	14.148	-0.002	-0.002	0.000	0.000	0.000	0.000
81	D	165	SER	0	-0.043	-0.025	7.723	0.049	0.049	0.000	0.000	0.000	0.000
82	D	166	LEU	0	0.003	0.002	9.836	0.075	0.075	0.000	0.000	0.000	0.000
83	D	167	GLN	0	-0.016	-0.029	5.093	0.214	0.214	0.000	0.000	0.000	0.000
84	D	168	ILE	0	0.040	0.014	6.768	0.302	0.302	0.000	0.000	0.000	0.000
85	D	169	SER	0	-0.020	0.005	6.618	-0.393	-0.393	0.000	0.000	0.000	0.000
86	D	170	ASP	-1	-0.870	-0.923	7.435	0.257	0.257	0.000	0.000	0.000	0.000
87	D	171	ILE	0	-0.014	-0.006	9.519	-0.190	-0.190	0.000	0.000	0.000	0.000
88	D	172	PRO	0	-0.025	-0.012	10.364	0.052	0.052	0.000	0.000	0.000	0.000
89	D	173	ALA	0	0.012	0.012	11.138	0.156	0.156	0.000	0.000	0.000	0.000
90	D	174	ALA	0	-0.017	-0.019	12.858	-0.027	-0.027	0.000	0.000	0.000	0.000
91	D	175	GLY	0	0.029	0.010	16.644	0.037	0.037	0.000	0.000	0.000	0.000
92	D	176	ASN	0	-0.046	-0.018	19.076	-0.032	-0.032	0.000	0.000	0.000	0.000
93	D	177	ASN	0	0.010	-0.013	20.746	-0.003	-0.003	0.000	0.000	0.000	0.000
94	D	178	ARG	1	0.856	0.946	14.388	0.351	0.351	0.000	0.000	0.000	0.000
95	D	179	SER	0	0.004	-0.027	15.710	-0.025	-0.025	0.000	0.000	0.000	0.000
96	D	180	VAL	0	0.028	-0.001	11.616	-0.025	-0.025	0.000	0.000	0.000	0.000
97	D	181	SER	0	-0.011	-0.023	11.909	0.064	0.064	0.000	0.000	0.000	0.000
98	D	182	MET	0	0.015	0.026	7.724	-0.121	-0.121	0.000	0.000	0.000	0.000
99	D	183	GLN	0	-0.031	-0.023	6.596	0.180	0.180	0.000	0.000	0.000	0.000
100	D	184	THR	0	0.005	-0.003	4.330	-1.241	-1.105	-0.001	-0.045	-0.089	0.000
101	D	185	ILE	0	0.023	0.007	2.369	-0.504	0.577	1.821	-0.869	-2.033	0.001
102	D	186	ALA	0	-0.013	0.004	1.913	-6.942	-8.625	8.265	-3.562	-3.020	-0.043
103	D	187	GLU	-1	-0.818	-0.880	4.222	-3.314	-3.013	0.000	-0.041	-0.260	0.000
104	D	188	THR	0	-0.037	-0.013	5.598	0.519	0.519	0.000	0.000	0.000	0.000
105	D	189	ILE	0	0.016	0.007	8.261	-0.136	-0.136	0.000	0.000	0.000	0.000
106	D	190	ILE	0	0.007	0.014	11.500	0.121	0.121	0.000	0.000	0.000	0.000
107	D	191	LEU	0	0.002	-0.004	14.964	-0.037	-0.037	0.000	0.000	0.000	0.000
108	D	192	SER	0	0.037	0.018	17.433	0.005	0.005	0.000	0.000	0.000	0.000
109	D	193	SER	0	-0.058	-0.043	20.604	0.003	0.003	0.000	0.000	0.000	0.000
110	D	194	ALA	0	0.039	0.011	23.166	0.002	0.002	0.000	0.000	0.000	0.000
111	D	195	GLY	0	0.031	0.013	26.753	0.002	0.002	0.000	0.000	0.000	0.000
112	D	196	LYS	1	0.923	0.938	29.426	0.030	0.030	0.000	0.000	0.000	0.000
113	D	197	ASN	0	0.006	0.005	27.542	0.007	0.007	0.000	0.000	0.000	0.000
114	D	198	SER	0	0.052	0.047	25.200	-0.008	-0.008	0.000	0.000	0.000	0.000
115	D	199	SER	0	0.038	0.035	23.931	-0.020	-0.020	0.000	0.000	0.000	0.000
116	D	200	VAL	0	0.094	0.025	18.173	0.013	0.013	0.000	0.000	0.000	0.000
117	D	201	SER	0	0.033	0.023	20.562	-0.010	-0.010	0.000	0.000	0.000	0.000
118	D	202	SER	0	-0.039	-0.007	22.709	0.007	0.007	0.000	0.000	0.000	0.000
119	D	203	LEU	0	-0.017	-0.002	19.750	0.016	0.016	0.000	0.000	0.000	0.000
120	D	204	MET	0	0.013	0.019	15.657	0.015	0.015	0.000	0.000	0.000	0.000
121	D	205	ASN	0	-0.036	-0.030	19.969	0.015	0.015	0.000	0.000	0.000	0.000
122	D	206	GLY	0	-0.025	-0.004	23.311	0.015	0.015	0.000	0.000	0.000	0.000
123	D	207	LEU	0	-0.039	-0.023	16.272	0.020	0.020	0.000	0.000	0.000	0.000
124	D	208	GLY	0	0.006	0.019	20.196	0.007	0.007	0.000	0.000	0.000	0.000
125	D	209	TYR	0	-0.054	-0.042	16.004	0.011	0.011	0.000	0.000	0.000	0.000
126	D	210	VAL	0	-0.038	-0.021	20.886	0.011	0.011	0.000	0.000	0.000	0.000
127	D	211	PHE	0	0.030	0.019	20.788	-0.025	-0.025	0.000	0.000	0.000	0.000
128	D	212	GLU	-1	-0.829	-0.875	20.238	-0.236	-0.236	0.000	0.000	0.000	0.000
129	D	213	PHE	0	0.031	0.006	17.761	0.010	0.010	0.000	0.000	0.000	0.000
130	D	214	GLN	0	-0.020	-0.017	19.257	-0.041	-0.041	0.000	0.000	0.000	0.000
131	D	215	TYR	0	0.015	0.005	13.402	0.015	0.015	0.000	0.000	0.000	0.000
132	D	216	LEU	0	0.007	0.008	18.303	-0.032	-0.032	0.000	0.000	0.000	0.000
133	D	217	THR	0	-0.025	-0.017	14.952	0.035	0.035	0.000	0.000	0.000	0.000
134	D	218	ILE	0	0.021	-0.007	18.412	-0.005	-0.005	0.000	0.000	0.000	0.000
135	D	219	GLY	0	0.040	0.020	19.531	0.008	0.008	0.000	0.000	0.000	0.000
136	D	220	VAL	0	-0.019	0.004	20.274	0.010	0.010	0.000	0.000	0.000	0.000
137	D	221	LYS	1	0.845	0.918	11.575	0.690	0.690	0.000	0.000	0.000	0.000
138	D	222	PHE	0	0.041	0.024	16.850	0.035	0.035	0.000	0.000	0.000	0.000
139	D	223	PHE	0	0.004	0.001	12.098	-0.059	-0.059	0.000	0.000	0.000	0.000
140	D	224	MET	0	0.020	0.007	14.943	0.040	0.040	0.000	0.000	0.000	0.000
141	D	225	LYS	1	0.972	0.976	15.109	0.120	0.120	0.000	0.000	0.000	0.000
142	D	226	HIS	0	0.023	0.003	13.798	-0.018	-0.018	0.000	0.000	0.000	0.000
143	D	227	GLY	0	0.017	0.023	10.524	0.000	0.000	0.000	0.000	0.000	0.000
144	D	228	LEU	0	-0.032	-0.008	10.234	-0.119	-0.119	0.000	0.000	0.000	0.000
145	D	229	ILE	0	-0.049	-0.015	9.569	0.050	0.050	0.000	0.000	0.000	0.000
146	D	230	LEU	0	0.031	0.002	12.517	-0.035	-0.035	0.000	0.000	0.000	0.000
147	D	231	GLU	-1	-0.814	-0.866	12.482	-0.799	-0.799	0.000	0.000	0.000	0.000
148	D	232	LEU	0	0.032	0.020	16.708	0.005	0.005	0.000	0.000	0.000	0.000
149	D	233	GLN	0	-0.007	-0.001	14.321	0.002	0.002	0.000	0.000	0.000	0.000
150	D	234	LYS	1	0.782	0.878	19.735	0.260	0.260	0.000	0.000	0.000	0.000
151	D	235	ILE	0	0.007	-0.016	17.296	-0.024	-0.024	0.000	0.000	0.000	0.000
152	D	236	TRP	0	-0.028	-0.019	21.121	0.027	0.027	0.000	0.000	0.000	0.000
153	D	237	GLN	0	-0.018	-0.017	22.012	-0.050	-0.050	0.000	0.000	0.000	0.000
154	D	238	ILE	0	-0.063	-0.030	23.026	0.019	0.019	0.000	0.000	0.000	0.000
155	D	239	GLU	-1	-0.843	-0.900	25.000	-0.215	-0.215	0.000	0.000	0.000	0.000
156	D	240	GLU	-1	-0.893	-0.956	27.562	-0.157	-0.157	0.000	0.000	0.000	0.000
157	D	241	ALA	0	-0.034	-0.006	30.906	0.009	0.009	0.000	0.000	0.000	0.000
158	D	242	GLY	0	-0.015	-0.005	30.696	0.007	0.007	0.000	0.000	0.000	0.000
159	D	243	ASN	0	-0.008	-0.011	27.501	-0.015	-0.015	0.000	0.000	0.000	0.000
160	D	244	SER	0	0.028	0.007	27.140	-0.001	-0.001	0.000	0.000	0.000	0.000
161	D	245	GLN	0	0.028	0.003	25.462	-0.024	-0.024	0.000	0.000	0.000	0.000
162	D	246	ILE	0	0.034	0.016	21.249	0.011	0.011	0.000	0.000	0.000	0.000
163	D	247	THR	0	-0.031	-0.003	21.422	-0.004	-0.004	0.000	0.000	0.000	0.000
164	D	248	SER	0	-0.017	-0.007	24.466	0.010	0.010	0.000	0.000	0.000	0.000
165	D	249	GLY	0	0.013	0.016	28.303	0.005	0.005	0.000	0.000	0.000	0.000
166	D	250	GLY	0	0.025	0.009	26.749	0.011	0.011	0.000	0.000	0.000	0.000
167	D	251	PHE	0	-0.017	0.012	22.585	-0.013	-0.013	0.000	0.000	0.000	0.000
168	D	252	LEU	0	-0.006	-0.001	16.386	0.008	0.008	0.000	0.000	0.000	0.000
169	D	253	LEU	0	-0.003	0.000	18.815	-0.015	-0.015	0.000	0.000	0.000	0.000
170	D	254	LYS	1	0.846	0.927	8.697	1.215	1.215	0.000	0.000	0.000	0.000
171	D	255	ALA	0	0.050	0.030	13.913	0.016	0.016	0.000	0.000	0.000	0.000
172	D	256	TYR	0	-0.067	-0.084	7.259	-0.120	-0.120	0.000	0.000	0.000	0.000
173	D	257	ILE	0	0.072	0.052	6.956	0.096	0.096	0.000	0.000	0.000	0.000
174	D	258	ASN	0	0.002	0.011	2.625	-1.669	-1.064	0.362	-0.234	-0.732	0.001
175	D	259	VAL	0	0.030	0.010	2.890	-0.009	0.722	0.096	-0.227	-0.600	0.000
176	D	260	SER	0	0.033	0.015	2.593	-2.267	-0.691	1.963	-1.508	-2.031	-0.016
177	D	261	ARG	1	0.862	0.899	1.944	-22.771	-24.389	15.087	-7.004	-6.465	0.043
178	D	262	GLY	0	0.015	0.027	3.222	-1.552	-1.779	0.144	0.254	-0.171	0.000
179	D	263	THR	0	-0.096	-0.054	5.473	-0.462	-0.462	0.000	0.000	0.000	0.000
180	D	264	ASP	-1	-0.855	-0.939	7.710	0.321	0.321	0.000	0.000	0.000	0.000
181	D	265	ILE	0	0.069	0.024	11.330	-0.077	-0.077	0.000	0.000	0.000	0.000
182	D	266	ASP	-1	-0.831	-0.897	13.396	0.106	0.106	0.000	0.000	0.000	0.000
183	D	267	ARG	1	0.899	0.946	8.789	-0.501	-0.501	0.000	0.000	0.000	0.000
184	D	268	ILE	0	-0.013	0.010	7.831	-0.139	-0.139	0.000	0.000	0.000	0.000
185	D	269	ASN	0	0.025	-0.005	11.046	-0.067	-0.067	0.000	0.000	0.000	0.000
186	D	270	TYR	0	-0.025	-0.001	13.197	-0.039	-0.039	0.000	0.000	0.000	0.000
187	D	271	THR	0	-0.020	-0.039	8.205	-0.066	-0.066	0.000	0.000	0.000	0.000
188	D	272	GLU	-1	-0.827	-0.879	11.562	-0.180	-0.180	0.000	0.000	0.000	0.000
189	D	273	THR	0	-0.044	-0.024	13.658	-0.008	-0.008	0.000	0.000	0.000	0.000
190	D	274	VAL	0	0.009	0.008	13.539	-0.005	-0.005	0.000	0.000	0.000	0.000
191	D	275	LEU	0	-0.025	-0.012	10.907	-0.009	-0.009	0.000	0.000	0.000	0.000
192	D	276	MET	0	0.005	-0.003	14.965	0.008	0.008	0.000	0.000	0.000	0.000
193	D	277	ASN	0	-0.075	-0.033	18.203	0.021	0.021	0.000	0.000	0.000	0.000
194	D	278	LEU	0	0.071	0.042	16.610	0.007	0.007	0.000	0.000	0.000	0.000
195	D	279	LYS	1	0.800	0.885	18.948	0.249	0.249	0.000	0.000	0.000	0.000
196	D	280	LYS	1	0.802	0.885	20.610	0.149	0.149	0.000	0.000	0.000	0.000
197	D	281	GLU	-1	-0.918	-0.958	22.020	-0.177	-0.177	0.000	0.000	0.000	0.000
198	D	282	LEU	0	0.035	0.018	21.080	0.008	0.008	0.000	0.000	0.000	0.000
199	D	283	GLN	0	0.042	0.025	24.532	0.011	0.011	0.000	0.000	0.000	0.000
200	D	284	GLY	0	-0.045	-0.021	26.306	0.010	0.010	0.000	0.000	0.000	0.000
201	D	285	TYR	0	-0.076	-0.034	26.571	0.006	0.006	0.000	0.000	0.000	0.000
202	D	286	ILE	0	-0.002	-0.018	23.267	-0.004	-0.004	0.000	0.000	0.000	0.000
203	D	287	GLU	-1	-0.790	-0.860	22.876	-0.233	-0.233	0.000	0.000	0.000	0.000
204	D	288	LEU	0	0.015	0.005	17.537	-0.021	-0.021	0.000	0.000	0.000	0.000
205	D	289	SER	0	-0.013	-0.017	19.628	0.014	0.014	0.000	0.000	0.000	0.000
206	D	290	VAL	0	-0.034	-0.010	15.435	-0.058	-0.058	0.000	0.000	0.000	0.000
207	D	291	PRO	0	-0.016	0.006	14.291	0.041	0.041	0.000	0.000	0.000	0.000
208	D	292	ASP	-1	-0.749	-0.874	16.421	-0.281	-0.281	0.000	0.000	0.000	0.000
209	D	293	ARG	1	0.868	0.931	14.962	0.177	0.177	0.000	0.000	0.000	0.000
210	D	294	GLN	0	0.034	0.006	15.486	-0.047	-0.047	0.000	0.000	0.000	0.000
211	D	295	SER	0	-0.061	-0.048	17.635	-0.007	-0.007	0.000	0.000	0.000	0.000
212	D	296	MET	0	-0.074	-0.018	10.439	-0.014	-0.014	0.000	0.000	0.000	0.000
213	D	297	ASP	-1	-0.781	-0.872	12.443	-0.400	-0.400	0.000	0.000	0.000	0.000
214	D	298	SER	0	-0.007	-0.009	12.189	-0.024	-0.024	0.000	0.000	0.000	0.000
215	D	299	ARG	1	0.779	0.848	14.465	0.191	0.191	0.000	0.000	0.000	0.000
216	D	300	VAL	0	-0.053	-0.030	16.614	-0.011	-0.011	0.000	0.000	0.000	0.000
217	D	301	ALA	0	0.006	0.013	19.925	0.038	0.038	0.000	0.000	0.000	0.000

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