FMO DATABASE

FMODB ID: 498RN

Calculation Name: 5WKF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WKF

Chain ID: D

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2023-06-26

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1926689.500396
FMO2-HF: Nuclear repulsion	1848484.948384
FMO2-HF: Total energy	-78204.552012
FMO2-MP2: Total energy	-78427.738011

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:3:GLN)

Summations of interaction energy for fragment #1(D:3:GLN)

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.
-4.489	-1.715	2.228	-1.74	-3.259	-0.003

Interaction energy analysis for fragmet #1(D:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.020

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	5	VAL	0	-0.012	-0.010	3.943	-1.738	-0.315	-0.010	-0.761	-0.651	0.003
4	D	6	GLN	0	-0.038	-0.050	6.313	0.645	0.645	0.000	0.000	0.000	0.000
5	D	7	SER	0	-0.022	0.007	8.605	0.065	0.065	0.000	0.000	0.000	0.000
6	D	8	PRO	0	0.043	0.022	12.022	0.091	0.091	0.000	0.000	0.000	0.000
7	D	9	GLN	0	0.061	0.018	11.027	0.023	0.023	0.000	0.000	0.000	0.000
8	D	10	ALA	0	-0.055	-0.034	13.127	0.029	0.029	0.000	0.000	0.000	0.000
9	D	11	VAL	0	0.020	0.008	16.732	0.003	0.003	0.000	0.000	0.000	0.000
10	D	12	ILE	0	-0.012	-0.007	19.898	0.013	0.013	0.000	0.000	0.000	0.000
11	D	13	LEU	0	-0.031	-0.007	22.310	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	14	ARG	1	0.863	0.926	26.136	0.141	0.141	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.845	-0.919	28.988	-0.082	-0.082	0.000	0.000	0.000	0.000
14	D	16	GLY	0	0.016	0.014	29.641	0.007	0.007	0.000	0.000	0.000	0.000
15	D	17	GLU	-1	-0.854	-0.914	27.599	-0.136	-0.136	0.000	0.000	0.000	0.000
16	D	18	ASP	-1	-0.846	-0.923	25.610	-0.093	-0.093	0.000	0.000	0.000	0.000
17	D	19	ALA	0	-0.031	-0.024	20.768	-0.019	-0.019	0.000	0.000	0.000	0.000
18	D	20	ILE	0	-0.020	-0.010	18.638	0.018	0.018	0.000	0.000	0.000	0.000
19	D	21	ILE	0	-0.023	0.000	14.523	-0.044	-0.044	0.000	0.000	0.000	0.000
20	D	22	ASN	0	-0.050	-0.017	13.637	0.005	0.005	0.000	0.000	0.000	0.000
21	D	23	CYS	0	0.014	0.025	8.191	-0.036	-0.036	0.000	0.000	0.000	0.000
22	D	24	SER	0	-0.015	-0.001	8.634	0.300	0.300	0.000	0.000	0.000	0.000
23	D	25	SER	0	0.002	-0.018	5.533	-0.378	-0.378	0.000	0.000	0.000	0.000
24	D	26	SER	0	-0.034	-0.001	5.157	0.058	0.058	0.000	0.000	0.000	0.000
25	D	27	LYS	1	0.994	0.990	5.373	-2.859	-2.859	0.000	0.000	0.000	0.000
26	D	28	ALA	0	0.062	0.035	7.960	-0.153	-0.153	0.000	0.000	0.000	0.000
27	D	29	LEU	0	-0.036	-0.008	8.551	0.510	0.510	0.000	0.000	0.000	0.000
28	D	30	TYR	0	0.009	0.017	8.928	-0.077	-0.077	0.000	0.000	0.000	0.000
29	D	31	SER	0	-0.009	-0.041	10.784	-0.179	-0.179	0.000	0.000	0.000	0.000
30	D	32	VAL	0	-0.026	-0.012	9.828	0.244	0.244	0.000	0.000	0.000	0.000
31	D	33	HIS	0	-0.007	-0.011	10.472	-0.196	-0.196	0.000	0.000	0.000	0.000
32	D	34	TRP	0	0.030	0.000	11.311	-0.197	-0.197	0.000	0.000	0.000	0.000
33	D	35	TYR	0	0.008	0.007	11.902	0.047	0.047	0.000	0.000	0.000	0.000
34	D	36	ARG	1	0.955	0.989	14.496	0.000	0.000	0.000	0.000	0.000	0.000
35	D	37	GLN	0	-0.027	-0.024	15.054	-0.012	-0.012	0.000	0.000	0.000	0.000
36	D	38	LYS	1	0.888	0.947	17.648	0.088	0.088	0.000	0.000	0.000	0.000
37	D	39	HIS	0	0.015	-0.009	20.249	-0.020	-0.020	0.000	0.000	0.000	0.000
38	D	40	GLY	0	0.011	0.015	20.687	0.016	0.016	0.000	0.000	0.000	0.000
39	D	41	GLU	-1	-0.924	-0.948	21.078	-0.059	-0.059	0.000	0.000	0.000	0.000
40	D	42	ALA	0	0.007	0.004	18.765	-0.020	-0.020	0.000	0.000	0.000	0.000
41	D	43	PRO	0	-0.034	-0.026	14.239	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	44	ILE	0	0.021	0.014	16.622	0.046	0.046	0.000	0.000	0.000	0.000
43	D	45	PHE	0	-0.017	-0.019	16.160	-0.030	-0.030	0.000	0.000	0.000	0.000
44	D	46	LEU	0	-0.061	-0.011	16.904	-0.014	-0.014	0.000	0.000	0.000	0.000
45	D	47	MET	0	-0.025	0.013	17.243	0.024	0.024	0.000	0.000	0.000	0.000
46	D	48	ILE	0	0.000	0.003	14.592	0.000	0.000	0.000	0.000	0.000	0.000
47	D	49	LEU	0	-0.090	-0.034	14.905	-0.029	-0.029	0.000	0.000	0.000	0.000
48	D	50	LEU	0	0.059	0.015	14.480	0.121	0.121	0.000	0.000	0.000	0.000
49	D	51	LYS	1	0.932	0.963	16.368	-0.480	-0.480	0.000	0.000	0.000	0.000
50	D	52	GLY	0	-0.044	-0.010	18.812	-0.050	-0.050	0.000	0.000	0.000	0.000
51	D	53	GLY	0	0.065	0.023	20.244	-0.047	-0.047	0.000	0.000	0.000	0.000
52	D	54	GLU	-1	-0.959	-0.953	18.748	0.336	0.336	0.000	0.000	0.000	0.000
53	D	55	GLN	0	0.071	0.027	19.577	-0.018	-0.018	0.000	0.000	0.000	0.000
54	D	56	LYS	1	0.895	0.961	19.859	-0.228	-0.228	0.000	0.000	0.000	0.000
55	D	57	GLY	0	0.065	-0.004	22.004	-0.026	-0.026	0.000	0.000	0.000	0.000
56	D	58	HIS	0	-0.031	-0.011	21.848	0.028	0.028	0.000	0.000	0.000	0.000
57	D	59	ASP	-1	-0.872	-0.942	23.727	-0.014	-0.014	0.000	0.000	0.000	0.000
58	D	60	LYS	1	0.939	0.966	26.408	0.026	0.026	0.000	0.000	0.000	0.000
59	D	61	ILE	0	-0.024	0.013	20.131	-0.010	-0.010	0.000	0.000	0.000	0.000
60	D	62	SER	0	0.038	0.018	22.560	0.024	0.024	0.000	0.000	0.000	0.000
61	D	63	ALA	0	0.009	0.002	17.394	-0.033	-0.033	0.000	0.000	0.000	0.000
62	D	64	SER	0	-0.009	-0.030	18.013	0.021	0.021	0.000	0.000	0.000	0.000
63	D	65	PHE	0	-0.010	0.009	12.896	-0.040	-0.040	0.000	0.000	0.000	0.000
64	D	66	ASN	0	0.005	0.002	15.209	0.030	0.030	0.000	0.000	0.000	0.000
65	D	67	GLU	-1	-0.837	-0.935	14.682	0.633	0.633	0.000	0.000	0.000	0.000
66	D	68	LYS	1	0.947	0.970	14.490	-0.275	-0.275	0.000	0.000	0.000	0.000
67	D	69	LYS	1	0.899	0.937	15.150	0.041	0.041	0.000	0.000	0.000	0.000
68	D	70	GLN	0	-0.010	0.018	9.861	0.112	0.112	0.000	0.000	0.000	0.000
69	D	71	GLN	0	0.026	0.012	10.098	-0.084	-0.084	0.000	0.000	0.000	0.000
70	D	72	SER	0	-0.039	-0.017	12.057	0.110	0.110	0.000	0.000	0.000	0.000
71	D	73	SER	0	0.009	-0.014	13.448	-0.159	-0.159	0.000	0.000	0.000	0.000
72	D	74	LEU	0	0.008	0.017	15.635	0.073	0.073	0.000	0.000	0.000	0.000
73	D	75	TYR	0	-0.015	-0.036	17.405	-0.054	-0.054	0.000	0.000	0.000	0.000
74	D	76	LEU	0	-0.016	-0.013	18.668	0.021	0.021	0.000	0.000	0.000	0.000
75	D	77	THR	0	0.037	0.028	22.789	-0.008	-0.008	0.000	0.000	0.000	0.000
76	D	78	ALA	0	-0.029	-0.023	26.418	0.007	0.007	0.000	0.000	0.000	0.000
77	D	79	SER	0	-0.049	-0.028	25.231	0.003	0.003	0.000	0.000	0.000	0.000
78	D	80	GLN	0	0.049	0.025	27.079	0.009	0.009	0.000	0.000	0.000	0.000
79	D	81	LEU	0	0.090	0.032	26.987	-0.012	-0.012	0.000	0.000	0.000	0.000
80	D	82	SER	0	-0.030	-0.008	27.060	-0.012	-0.012	0.000	0.000	0.000	0.000
81	D	83	TYR	0	-0.031	-0.013	22.897	0.001	0.001	0.000	0.000	0.000	0.000
82	D	84	SER	0	0.096	0.085	21.622	-0.027	-0.027	0.000	0.000	0.000	0.000
83	D	85	GLY	0	0.024	0.016	20.119	0.029	0.029	0.000	0.000	0.000	0.000
84	D	86	THR	0	-0.004	-0.013	13.661	-0.026	-0.026	0.000	0.000	0.000	0.000
85	D	87	TYR	0	-0.029	-0.023	14.388	0.061	0.061	0.000	0.000	0.000	0.000
86	D	88	PHE	0	-0.015	0.008	8.897	-0.111	-0.111	0.000	0.000	0.000	0.000
87	D	90	GLY	0	0.029	0.008	6.883	-0.462	-0.462	0.000	0.000	0.000	0.000
88	D	91	LEU	0	-0.018	-0.041	3.611	-0.286	-0.014	0.006	-0.045	-0.232	0.000
89	D	92	GLY	0	0.008	0.011	6.695	0.197	0.197	0.000	0.000	0.000	0.000
90	D	93	ASP	-1	-0.767	-0.871	6.773	2.492	2.492	0.000	0.000	0.000	0.000
91	D	94	ALA	0	-0.052	-0.033	8.126	-0.539	-0.539	0.000	0.000	0.000	0.000
92	D	95	GLY	0	-0.010	0.001	10.970	-0.293	-0.293	0.000	0.000	0.000	0.000
93	D	96	ASN	0	-0.063	-0.014	11.252	-0.215	-0.215	0.000	0.000	0.000	0.000
94	D	97	MET	0	-0.024	0.006	7.260	-0.402	-0.402	0.000	0.000	0.000	0.000
95	D	98	LEU	0	0.010	0.008	7.756	0.684	0.684	0.000	0.000	0.000	0.000
96	D	99	THR	0	-0.006	-0.005	2.276	-0.525	-0.019	2.228	-0.706	-2.028	-0.005
97	D	100	PHE	0	-0.012	-0.024	4.726	-0.620	-0.522	-0.001	-0.013	-0.084	0.000
98	D	101	GLY	0	0.018	0.021	3.660	-1.682	-1.275	0.006	-0.213	-0.199	-0.001
99	D	102	GLY	0	-0.015	-0.018	5.213	0.514	0.582	-0.001	-0.002	-0.065	0.000
100	D	103	GLY	0	0.024	0.019	6.982	0.338	0.338	0.000	0.000	0.000	0.000
101	D	104	THR	0	-0.059	-0.040	10.265	-0.065	-0.065	0.000	0.000	0.000	0.000
102	D	105	ARG	1	0.933	0.985	13.566	0.595	0.595	0.000	0.000	0.000	0.000
103	D	106	LEU	0	-0.023	-0.020	16.768	-0.005	-0.005	0.000	0.000	0.000	0.000
104	D	107	MET	0	-0.009	-0.019	19.662	0.024	0.024	0.000	0.000	0.000	0.000
105	D	108	VAL	0	0.000	0.005	23.193	0.000	0.000	0.000	0.000	0.000	0.000
106	D	109	LYS	1	0.894	0.963	26.253	0.169	0.169	0.000	0.000	0.000	0.000
107	D	110	PRO	0	0.061	0.020	29.380	0.003	0.003	0.000	0.000	0.000	0.000
108	D	111	HIS	0	-0.050	-0.016	32.692	-0.006	-0.006	0.000	0.000	0.000	0.000
109	D	112	ILE	0	0.010	0.012	35.724	0.004	0.004	0.000	0.000	0.000	0.000
110	D	113	GLN	0	0.018	0.011	38.787	-0.003	-0.003	0.000	0.000	0.000	0.000
111	D	114	ASN	0	-0.036	-0.028	42.087	0.001	0.001	0.000	0.000	0.000	0.000
112	D	115	PRO	0	-0.048	-0.013	41.233	0.000	0.000	0.000	0.000	0.000	0.000
113	D	116	ASP	-1	-0.845	-0.918	43.267	-0.055	-0.055	0.000	0.000	0.000	0.000
114	D	117	PRO	0	-0.058	-0.020	42.329	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	118	ALA	0	0.073	0.047	44.091	0.003	0.003	0.000	0.000	0.000	0.000
116	D	119	VAL	0	-0.056	-0.023	44.013	-0.003	-0.003	0.000	0.000	0.000	0.000
117	D	120	TYR	0	0.010	0.007	45.563	0.005	0.005	0.000	0.000	0.000	0.000
118	D	121	GLN	0	-0.020	-0.037	46.454	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	122	LEU	0	-0.029	-0.007	44.246	0.003	0.003	0.000	0.000	0.000	0.000
120	D	123	ARG	1	0.969	0.972	48.141	0.039	0.039	0.000	0.000	0.000	0.000
121	D	124	ASP	-1	-0.771	-0.856	49.009	-0.052	-0.052	0.000	0.000	0.000	0.000
122	D	125	SER	0	-0.076	-0.034	48.977	0.003	0.003	0.000	0.000	0.000	0.000
123	D	126	LYS	1	0.957	0.950	50.679	0.039	0.039	0.000	0.000	0.000	0.000
124	D	127	SER	0	-0.022	-0.004	50.258	0.001	0.001	0.000	0.000	0.000	0.000
125	D	128	SER	0	-0.039	-0.031	47.888	-0.002	-0.002	0.000	0.000	0.000	0.000
126	D	129	ASP	-1	-0.913	-0.931	48.760	-0.052	-0.052	0.000	0.000	0.000	0.000
127	D	130	LYS	1	0.815	0.908	47.746	0.059	0.059	0.000	0.000	0.000	0.000
128	D	131	SER	0	-0.013	-0.015	47.609	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	132	VAL	0	-0.052	-0.021	41.838	-0.003	-0.003	0.000	0.000	0.000	0.000
130	D	133	CYS	0	-0.045	-0.024	43.470	0.004	0.004	0.000	0.000	0.000	0.000
131	D	134	LEU	0	-0.005	-0.006	40.085	-0.004	-0.004	0.000	0.000	0.000	0.000
132	D	135	PHE	0	0.016	0.013	38.702	0.003	0.003	0.000	0.000	0.000	0.000
133	D	136	THR	0	-0.019	-0.059	39.710	-0.006	-0.006	0.000	0.000	0.000	0.000
134	D	137	ASP	-1	-0.789	-0.883	40.509	-0.064	-0.064	0.000	0.000	0.000	0.000
135	D	138	PHE	0	0.002	0.022	34.862	0.000	0.000	0.000	0.000	0.000	0.000
136	D	139	ASP	-1	-0.748	-0.884	36.944	-0.100	-0.100	0.000	0.000	0.000	0.000
137	D	140	SER	0	-0.020	-0.032	32.159	-0.005	-0.005	0.000	0.000	0.000	0.000
138	D	141	GLN	0	-0.065	-0.037	32.345	-0.021	-0.021	0.000	0.000	0.000	0.000
139	D	142	THR	0	-0.038	-0.013	33.590	-0.006	-0.006	0.000	0.000	0.000	0.000
140	D	143	ASN	0	-0.023	-0.021	30.321	-0.010	-0.010	0.000	0.000	0.000	0.000
141	D	144	VAL	0	0.036	0.014	32.969	0.005	0.005	0.000	0.000	0.000	0.000
142	D	145	SER	0	-0.039	-0.022	32.553	-0.011	-0.011	0.000	0.000	0.000	0.000
143	D	146	GLN	0	0.036	0.012	28.944	0.011	0.011	0.000	0.000	0.000	0.000
144	D	147	SER	0	0.029	0.001	34.074	0.002	0.002	0.000	0.000	0.000	0.000
145	D	148	LYS	1	0.818	0.892	34.290	0.127	0.127	0.000	0.000	0.000	0.000
146	D	149	ASP	-1	-0.847	-0.899	37.779	-0.088	-0.088	0.000	0.000	0.000	0.000
147	D	150	SER	0	0.012	-0.011	37.761	-0.003	-0.003	0.000	0.000	0.000	0.000
148	D	151	ASP	-1	-0.849	-0.890	38.802	-0.080	-0.080	0.000	0.000	0.000	0.000
149	D	152	VAL	0	-0.002	0.011	40.428	0.005	0.005	0.000	0.000	0.000	0.000
150	D	153	TYR	0	-0.026	-0.004	36.627	-0.005	-0.005	0.000	0.000	0.000	0.000
151	D	154	ILE	0	-0.001	-0.013	35.793	0.005	0.005	0.000	0.000	0.000	0.000
152	D	155	THR	0	-0.028	-0.009	33.093	-0.006	-0.006	0.000	0.000	0.000	0.000
153	D	156	ASP	-1	-0.841	-0.905	28.256	-0.163	-0.163	0.000	0.000	0.000	0.000
154	D	157	LYS	1	0.823	0.895	28.280	0.172	0.172	0.000	0.000	0.000	0.000
155	D	158	CYS	0	-0.032	-0.021	30.488	-0.010	-0.010	0.000	0.000	0.000	0.000
156	D	159	VAL	0	-0.004	-0.001	31.086	0.005	0.005	0.000	0.000	0.000	0.000
157	D	160	LEU	0	-0.024	0.004	33.046	0.001	0.001	0.000	0.000	0.000	0.000
158	D	161	ASP	-1	-0.831	-0.929	34.449	-0.060	-0.060	0.000	0.000	0.000	0.000
159	D	162	MET	0	0.023	0.022	36.511	0.003	0.003	0.000	0.000	0.000	0.000
160	D	163	ARG	1	0.838	0.922	34.134	0.054	0.054	0.000	0.000	0.000	0.000
161	D	164	SER	0	-0.036	-0.033	40.161	0.003	0.003	0.000	0.000	0.000	0.000
162	D	165	MET	0	-0.047	-0.038	43.089	0.001	0.001	0.000	0.000	0.000	0.000
163	D	166	ASP	-1	-0.971	-0.973	39.432	-0.045	-0.045	0.000	0.000	0.000	0.000
164	D	167	PHE	0	-0.013	0.013	40.903	-0.002	-0.002	0.000	0.000	0.000	0.000
165	D	168	LYS	1	0.879	0.922	34.649	0.067	0.067	0.000	0.000	0.000	0.000
166	D	169	SER	0	0.030	0.021	37.363	0.000	0.000	0.000	0.000	0.000	0.000
167	D	170	ASN	0	-0.071	-0.036	33.764	-0.008	-0.008	0.000	0.000	0.000	0.000
168	D	171	SER	0	0.002	-0.001	35.430	0.006	0.006	0.000	0.000	0.000	0.000
169	D	172	ALA	0	0.029	0.008	35.210	-0.008	-0.008	0.000	0.000	0.000	0.000
170	D	173	VAL	0	0.018	0.010	36.490	0.006	0.006	0.000	0.000	0.000	0.000
171	D	174	ALA	0	0.004	0.008	37.501	-0.006	-0.006	0.000	0.000	0.000	0.000
172	D	175	TRP	0	0.007	-0.001	35.981	0.004	0.004	0.000	0.000	0.000	0.000
173	D	176	SER	0	0.032	-0.003	41.526	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	177	ASN	0	0.012	0.011	44.058	0.001	0.001	0.000	0.000	0.000	0.000
175	D	178	LYS	1	0.808	0.904	45.214	0.081	0.081	0.000	0.000	0.000	0.000
176	D	179	SER	0	0.015	-0.009	48.271	0.000	0.000	0.000	0.000	0.000	0.000
177	D	180	ASP	-1	-0.926	-0.956	50.712	-0.059	-0.059	0.000	0.000	0.000	0.000
178	D	181	PHE	0	0.019	-0.001	43.758	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	182	ALA	0	-0.001	-0.002	48.676	0.003	0.003	0.000	0.000	0.000	0.000
180	D	183	CYS	0	0.042	0.025	47.383	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	184	ALA	0	0.012	0.018	47.120	0.001	0.001	0.000	0.000	0.000	0.000
182	D	185	ASN	0	-0.026	-0.016	46.409	-0.005	-0.005	0.000	0.000	0.000	0.000
183	D	186	ALA	0	0.010	0.022	43.331	-0.003	-0.003	0.000	0.000	0.000	0.000
184	D	187	PHE	0	0.031	-0.003	38.905	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	188	ASN	0	-0.033	-0.024	40.731	-0.006	-0.006	0.000	0.000	0.000	0.000
186	D	189	ASN	0	0.019	0.011	37.647	-0.006	-0.006	0.000	0.000	0.000	0.000
187	D	190	SER	0	-0.004	0.020	36.895	-0.007	-0.007	0.000	0.000	0.000	0.000
188	D	191	ILE	0	-0.038	-0.014	34.571	0.004	0.004	0.000	0.000	0.000	0.000
189	D	192	ILE	0	-0.019	-0.001	38.490	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	193	PRO	0	-0.020	-0.017	40.854	0.001	0.001	0.000	0.000	0.000	0.000
191	D	194	GLU	-1	-0.921	-0.964	43.279	-0.065	-0.065	0.000	0.000	0.000	0.000
192	D	195	ASP	-1	-0.945	-0.977	45.971	-0.057	-0.057	0.000	0.000	0.000	0.000
193	D	196	THR	0	-0.049	-0.013	45.122	0.000	0.000	0.000	0.000	0.000	0.000
194	D	197	PHE	0	0.023	0.016	46.763	0.003	0.003	0.000	0.000	0.000	0.000
195	D	198	PHE	0	-0.032	-0.043	45.591	-0.002	-0.002	0.000	0.000	0.000	0.000
196	D	199	PRO	0	0.008	0.010	50.163	0.002	0.002	0.000	0.000	0.000	0.000
197	D	200	SER	0	-0.027	-0.004	53.247	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:GLN)