FMO DATABASE

FMODB ID: K9M73

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	OptH
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	-1925235.821767
FMO2-HF: Nuclear repulsion	1847032.992552
FMO2-HF: Total energy	-78202.829215
FMO2-MP2: Total energy	-78426.009019

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.
4.685	7.376	2.065	-1.742	-3.015	0.007

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 : 0.024 / q_NPA : -0.009

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	-0.005	-0.009	3.943	-0.466	0.554	-0.008	-0.481	-0.531	0.002
4	D	6	GLN	0	-0.026	-0.046	6.270	0.930	0.930	0.000	0.000	0.000	0.000
5	D	7	SER	0	-0.034	0.005	8.536	-0.086	-0.086	0.000	0.000	0.000	0.000
6	D	8	PRO	0	0.048	0.025	11.967	0.085	0.085	0.000	0.000	0.000	0.000
7	D	9	GLN	0	0.059	0.020	10.992	0.094	0.094	0.000	0.000	0.000	0.000
8	D	10	ALA	0	-0.053	-0.031	13.082	0.093	0.093	0.000	0.000	0.000	0.000
9	D	11	VAL	0	0.025	0.010	16.680	-0.037	-0.037	0.000	0.000	0.000	0.000
10	D	12	ILE	0	-0.008	-0.007	19.839	0.035	0.035	0.000	0.000	0.000	0.000
11	D	13	LEU	0	-0.042	-0.011	22.312	-0.019	-0.019	0.000	0.000	0.000	0.000
12	D	14	ARG	1	0.941	0.977	26.069	0.094	0.094	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.906	-0.961	28.912	0.023	0.023	0.000	0.000	0.000	0.000
14	D	16	GLY	0	0.014	0.011	29.576	-0.003	-0.003	0.000	0.000	0.000	0.000
15	D	17	GLU	-1	-0.874	-0.921	27.605	-0.084	-0.084	0.000	0.000	0.000	0.000
16	D	18	ASP	-1	-0.846	-0.934	25.549	-0.020	-0.020	0.000	0.000	0.000	0.000
17	D	19	ALA	0	-0.025	-0.017	20.596	-0.024	-0.024	0.000	0.000	0.000	0.000
18	D	20	ILE	0	-0.025	-0.016	18.639	0.027	0.027	0.000	0.000	0.000	0.000
19	D	21	ILE	0	-0.018	0.003	14.487	-0.057	-0.057	0.000	0.000	0.000	0.000
20	D	22	ASN	0	-0.027	-0.007	13.621	-0.020	-0.020	0.000	0.000	0.000	0.000
21	D	23	CYS	0	-0.002	0.027	8.370	-0.107	-0.107	0.000	0.000	0.000	0.000
22	D	24	SER	0	-0.003	-0.004	8.634	0.110	0.110	0.000	0.000	0.000	0.000
23	D	25	SER	0	-0.013	-0.020	5.429	-0.673	-0.673	0.000	0.000	0.000	0.000
24	D	26	SER	0	-0.033	0.000	5.171	0.116	0.116	0.000	0.000	0.000	0.000
25	D	27	LYS	1	0.998	0.994	4.892	1.607	1.607	0.000	0.000	0.000	0.000
26	D	28	ALA	0	0.047	0.021	7.974	0.063	0.063	0.000	0.000	0.000	0.000
27	D	29	LEU	0	-0.028	-0.003	8.312	0.283	0.283	0.000	0.000	0.000	0.000
28	D	30	TYR	0	0.015	0.024	9.381	-0.078	-0.078	0.000	0.000	0.000	0.000
29	D	31	SER	0	-0.005	-0.031	10.950	-0.127	-0.127	0.000	0.000	0.000	0.000
30	D	32	VAL	0	-0.014	-0.009	10.043	0.268	0.268	0.000	0.000	0.000	0.000
31	D	33	HIS	0	0.002	0.016	10.738	-0.276	-0.276	0.000	0.000	0.000	0.000
32	D	34	TRP	0	0.031	-0.001	11.823	0.017	0.017	0.000	0.000	0.000	0.000
33	D	35	TYR	0	0.000	-0.004	12.398	-0.053	-0.053	0.000	0.000	0.000	0.000
34	D	36	ARG	1	0.952	0.991	15.007	-0.332	-0.332	0.000	0.000	0.000	0.000
35	D	37	GLN	0	-0.027	-0.022	15.720	0.039	0.039	0.000	0.000	0.000	0.000
36	D	38	LYS	1	0.947	0.980	18.021	-0.265	-0.265	0.000	0.000	0.000	0.000
37	D	39	HIS	0	0.023	-0.005	20.466	0.026	0.026	0.000	0.000	0.000	0.000
38	D	40	GLY	0	0.011	0.016	20.912	0.001	0.001	0.000	0.000	0.000	0.000
39	D	41	GLU	-1	-0.938	-0.952	21.390	0.296	0.296	0.000	0.000	0.000	0.000
40	D	42	ALA	0	0.018	0.006	19.467	0.038	0.038	0.000	0.000	0.000	0.000
41	D	43	PRO	0	-0.034	-0.027	15.111	-0.043	-0.043	0.000	0.000	0.000	0.000
42	D	44	ILE	0	0.026	0.008	17.366	0.033	0.033	0.000	0.000	0.000	0.000
43	D	45	PHE	0	-0.017	-0.021	16.312	-0.005	-0.005	0.000	0.000	0.000	0.000
44	D	46	LEU	0	-0.061	-0.010	17.282	-0.078	-0.078	0.000	0.000	0.000	0.000
45	D	47	MET	0	-0.013	0.002	17.784	-0.050	-0.050	0.000	0.000	0.000	0.000
46	D	48	ILE	0	-0.008	-0.002	14.850	0.078	0.078	0.000	0.000	0.000	0.000
47	D	49	LEU	0	-0.092	-0.027	15.207	-0.099	-0.099	0.000	0.000	0.000	0.000
48	D	50	LEU	0	0.044	0.006	14.671	0.129	0.129	0.000	0.000	0.000	0.000
49	D	51	LYS	1	0.998	0.985	16.402	-0.350	-0.350	0.000	0.000	0.000	0.000
50	D	52	GLY	0	-0.075	-0.014	18.608	-0.044	-0.044	0.000	0.000	0.000	0.000
51	D	53	GLY	0	0.087	0.033	20.232	-0.047	-0.047	0.000	0.000	0.000	0.000
52	D	54	GLU	-1	-0.994	-0.981	18.766	0.266	0.266	0.000	0.000	0.000	0.000
53	D	55	GLN	0	0.023	-0.019	19.458	-0.023	-0.023	0.000	0.000	0.000	0.000
54	D	56	LYS	1	0.887	0.951	19.835	-0.336	-0.336	0.000	0.000	0.000	0.000
55	D	57	GLY	0	0.050	0.003	22.245	-0.032	-0.032	0.000	0.000	0.000	0.000
56	D	58	HIS	0	-0.010	0.003	22.497	0.041	0.041	0.000	0.000	0.000	0.000
57	D	59	ASP	-1	-0.899	-0.958	24.374	0.201	0.201	0.000	0.000	0.000	0.000
58	D	60	LYS	1	0.939	0.963	26.880	-0.100	-0.100	0.000	0.000	0.000	0.000
59	D	61	ILE	0	-0.025	0.017	20.466	-0.018	-0.018	0.000	0.000	0.000	0.000
60	D	62	SER	0	0.028	0.014	23.015	0.024	0.024	0.000	0.000	0.000	0.000
61	D	63	ALA	0	0.021	0.006	17.585	-0.015	-0.015	0.000	0.000	0.000	0.000
62	D	64	SER	0	0.034	0.015	17.982	0.016	0.016	0.000	0.000	0.000	0.000
63	D	65	PHE	0	0.005	0.031	12.847	-0.008	-0.008	0.000	0.000	0.000	0.000
64	D	66	ASN	0	0.012	-0.003	14.961	-0.033	-0.033	0.000	0.000	0.000	0.000
65	D	67	GLU	-1	-0.834	-0.934	14.469	0.200	0.200	0.000	0.000	0.000	0.000
66	D	68	LYS	1	0.939	0.965	14.338	0.067	0.067	0.000	0.000	0.000	0.000
67	D	69	LYS	1	0.917	0.953	15.036	0.309	0.309	0.000	0.000	0.000	0.000
68	D	70	GLN	0	0.004	0.024	9.674	-0.226	-0.226	0.000	0.000	0.000	0.000
69	D	71	GLN	0	-0.010	-0.008	9.944	-0.230	-0.230	0.000	0.000	0.000	0.000
70	D	72	SER	0	-0.036	-0.014	11.972	0.176	0.176	0.000	0.000	0.000	0.000
71	D	73	SER	0	-0.026	-0.028	13.398	-0.131	-0.131	0.000	0.000	0.000	0.000
72	D	74	LEU	0	0.028	0.020	15.854	0.069	0.069	0.000	0.000	0.000	0.000
73	D	75	TYR	0	-0.017	-0.030	17.614	-0.059	-0.059	0.000	0.000	0.000	0.000
74	D	76	LEU	0	-0.002	-0.002	18.863	0.034	0.034	0.000	0.000	0.000	0.000
75	D	77	THR	0	0.015	0.018	22.836	-0.022	-0.022	0.000	0.000	0.000	0.000
76	D	78	ALA	0	-0.020	-0.009	26.424	0.017	0.017	0.000	0.000	0.000	0.000
77	D	79	SER	0	-0.041	-0.025	25.123	0.019	0.019	0.000	0.000	0.000	0.000
78	D	80	GLN	0	0.045	0.025	27.086	0.000	0.000	0.000	0.000	0.000	0.000
79	D	81	LEU	0	0.090	0.021	26.977	0.005	0.005	0.000	0.000	0.000	0.000
80	D	82	SER	0	-0.034	-0.004	27.179	0.002	0.002	0.000	0.000	0.000	0.000
81	D	83	TYR	0	-0.002	-0.004	22.899	0.029	0.029	0.000	0.000	0.000	0.000
82	D	84	SER	0	0.058	0.116	21.674	0.006	0.006	0.000	0.000	0.000	0.000
83	D	85	GLY	0	0.013	0.009	20.039	0.019	0.019	0.000	0.000	0.000	0.000
84	D	86	THR	0	-0.002	-0.014	13.695	-0.072	-0.072	0.000	0.000	0.000	0.000
85	D	87	TYR	0	-0.076	-0.099	14.548	0.086	0.086	0.000	0.000	0.000	0.000
86	D	88	PHE	0	-0.022	0.010	9.323	-0.083	-0.083	0.000	0.000	0.000	0.000
87	D	90	GLY	0	0.045	0.016	7.526	0.261	0.261	0.000	0.000	0.000	0.000
88	D	91	LEU	0	-0.022	-0.045	3.817	-0.956	-0.781	0.001	-0.024	-0.152	0.000
89	D	92	GLY	0	-0.007	0.008	6.958	0.423	0.423	0.000	0.000	0.000	0.000
90	D	93	ASP	-1	-0.824	-0.884	7.267	4.119	4.119	0.000	0.000	0.000	0.000
91	D	94	ALA	0	-0.030	-0.034	8.365	-0.531	-0.531	0.000	0.000	0.000	0.000
92	D	95	GLY	0	-0.010	0.004	11.019	-0.309	-0.309	0.000	0.000	0.000	0.000
93	D	96	ASN	0	-0.052	-0.031	11.445	-0.102	-0.102	0.000	0.000	0.000	0.000
94	D	97	MET	0	-0.014	0.008	6.979	-0.437	-0.437	0.000	0.000	0.000	0.000
95	D	98	LEU	0	0.026	0.006	7.541	0.998	0.998	0.000	0.000	0.000	0.000
96	D	99	THR	0	-0.019	0.000	2.194	-0.929	0.272	2.074	-1.198	-2.077	0.005
97	D	100	PHE	0	-0.013	-0.025	5.044	-0.539	-0.499	-0.001	-0.005	-0.034	0.000
98	D	101	GLY	0	0.018	0.020	4.255	1.213	1.409	0.000	-0.033	-0.164	0.000
99	D	102	GLY	0	-0.015	-0.016	5.295	0.011	0.070	-0.001	-0.001	-0.057	0.000
100	D	103	GLY	0	0.027	0.011	6.926	0.213	0.213	0.000	0.000	0.000	0.000
101	D	104	THR	0	-0.057	-0.040	10.190	-0.181	-0.181	0.000	0.000	0.000	0.000
102	D	105	ARG	1	0.948	0.990	13.493	0.256	0.256	0.000	0.000	0.000	0.000
103	D	106	LEU	0	-0.013	-0.018	16.701	-0.046	-0.046	0.000	0.000	0.000	0.000
104	D	107	MET	0	0.000	-0.014	19.588	0.033	0.033	0.000	0.000	0.000	0.000
105	D	108	VAL	0	-0.006	-0.001	23.124	-0.017	-0.017	0.000	0.000	0.000	0.000
106	D	109	LYS	1	0.887	0.951	26.177	0.085	0.085	0.000	0.000	0.000	0.000
107	D	110	PRO	0	0.060	0.012	29.310	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	111	HIS	0	-0.035	0.009	32.618	-0.016	-0.016	0.000	0.000	0.000	0.000
109	D	112	ILE	0	0.007	0.014	35.651	0.007	0.007	0.000	0.000	0.000	0.000
110	D	113	GLN	0	0.012	-0.004	38.716	-0.007	-0.007	0.000	0.000	0.000	0.000
111	D	114	ASN	0	-0.028	-0.021	42.013	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	115	PRO	0	-0.047	-0.018	41.124	0.003	0.003	0.000	0.000	0.000	0.000
113	D	116	ASP	-1	-0.849	-0.916	43.203	-0.006	-0.006	0.000	0.000	0.000	0.000
114	D	117	PRO	0	-0.045	-0.012	42.263	0.002	0.002	0.000	0.000	0.000	0.000
115	D	118	ALA	0	0.079	0.050	44.038	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	119	VAL	0	-0.061	-0.027	43.956	0.001	0.001	0.000	0.000	0.000	0.000
117	D	120	TYR	0	0.020	0.010	45.687	0.001	0.001	0.000	0.000	0.000	0.000
118	D	121	GLN	0	-0.020	-0.032	46.407	0.002	0.002	0.000	0.000	0.000	0.000
119	D	122	LEU	0	-0.026	-0.006	44.509	0.002	0.002	0.000	0.000	0.000	0.000
120	D	123	ARG	1	0.969	0.975	48.090	-0.021	-0.021	0.000	0.000	0.000	0.000
121	D	124	ASP	-1	-0.803	-0.894	48.979	0.022	0.022	0.000	0.000	0.000	0.000
122	D	125	SER	0	-0.074	-0.038	48.797	0.001	0.001	0.000	0.000	0.000	0.000
123	D	126	LYS	1	0.953	0.958	50.507	-0.044	-0.044	0.000	0.000	0.000	0.000
124	D	127	SER	0	-0.033	-0.016	50.192	-0.002	-0.002	0.000	0.000	0.000	0.000
125	D	128	SER	0	-0.030	-0.027	47.606	0.003	0.003	0.000	0.000	0.000	0.000
126	D	129	ASP	-1	-0.915	-0.928	48.829	0.016	0.016	0.000	0.000	0.000	0.000
127	D	130	LYS	1	0.878	0.949	47.629	-0.002	-0.002	0.000	0.000	0.000	0.000
128	D	131	SER	0	0.017	0.019	47.574	0.002	0.002	0.000	0.000	0.000	0.000
129	D	132	VAL	0	-0.053	-0.015	41.803	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	133	CYS	0	-0.026	-0.015	43.442	0.000	0.000	0.000	0.000	0.000	0.000
131	D	134	LEU	0	0.003	0.000	39.936	0.001	0.001	0.000	0.000	0.000	0.000
132	D	135	PHE	0	0.015	0.021	38.714	-0.001	-0.001	0.000	0.000	0.000	0.000
133	D	136	THR	0	-0.016	-0.036	39.657	0.003	0.003	0.000	0.000	0.000	0.000
134	D	137	ASP	-1	-0.818	-0.912	40.571	0.006	0.006	0.000	0.000	0.000	0.000
135	D	138	PHE	0	-0.021	0.009	34.981	-0.003	-0.003	0.000	0.000	0.000	0.000
136	D	139	ASP	-1	-0.817	-0.938	37.328	-0.037	-0.037	0.000	0.000	0.000	0.000
137	D	140	SER	0	-0.024	-0.036	32.047	-0.003	-0.003	0.000	0.000	0.000	0.000
138	D	141	GLN	0	-0.099	-0.042	32.291	-0.008	-0.008	0.000	0.000	0.000	0.000
139	D	142	THR	0	-0.039	-0.012	33.545	-0.007	-0.007	0.000	0.000	0.000	0.000
140	D	143	ASN	0	-0.028	-0.024	30.548	0.006	0.006	0.000	0.000	0.000	0.000
141	D	144	VAL	0	0.042	0.010	32.897	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	145	SER	0	-0.033	-0.020	32.521	-0.009	-0.009	0.000	0.000	0.000	0.000
143	D	146	GLN	0	0.006	-0.002	29.556	0.008	0.008	0.000	0.000	0.000	0.000
144	D	147	SER	0	0.033	0.007	34.054	-0.006	-0.006	0.000	0.000	0.000	0.000
145	D	148	LYS	1	0.891	0.939	33.582	0.087	0.087	0.000	0.000	0.000	0.000
146	D	149	ASP	-1	-0.899	-0.928	37.774	-0.038	-0.038	0.000	0.000	0.000	0.000
147	D	150	SER	0	-0.001	-0.016	37.581	0.002	0.002	0.000	0.000	0.000	0.000
148	D	151	ASP	-1	-0.838	-0.901	38.798	-0.022	-0.022	0.000	0.000	0.000	0.000
149	D	152	VAL	0	-0.030	0.002	40.408	0.006	0.006	0.000	0.000	0.000	0.000
150	D	153	TYR	0	-0.022	-0.005	36.600	-0.004	-0.004	0.000	0.000	0.000	0.000
151	D	154	ILE	0	0.002	-0.014	35.587	0.004	0.004	0.000	0.000	0.000	0.000
152	D	155	THR	0	-0.097	-0.044	33.050	-0.002	-0.002	0.000	0.000	0.000	0.000
153	D	156	ASP	-1	-0.884	-0.951	28.177	-0.041	-0.041	0.000	0.000	0.000	0.000
154	D	157	LYS	1	0.920	0.969	28.836	0.055	0.055	0.000	0.000	0.000	0.000
155	D	158	CYS	0	-0.045	-0.028	30.434	0.007	0.007	0.000	0.000	0.000	0.000
156	D	159	VAL	0	-0.012	-0.010	30.953	-0.004	-0.004	0.000	0.000	0.000	0.000
157	D	160	LEU	0	-0.006	0.015	32.973	0.012	0.012	0.000	0.000	0.000	0.000
158	D	161	ASP	-1	-0.907	-0.982	34.365	0.061	0.061	0.000	0.000	0.000	0.000
159	D	162	MET	0	0.032	0.020	36.516	0.006	0.006	0.000	0.000	0.000	0.000
160	D	163	ARG	1	0.934	0.987	33.871	-0.073	-0.073	0.000	0.000	0.000	0.000
161	D	164	SER	0	-0.025	-0.034	40.315	-0.002	-0.002	0.000	0.000	0.000	0.000
162	D	165	MET	0	-0.051	-0.036	43.200	-0.004	-0.004	0.000	0.000	0.000	0.000
163	D	166	ASP	-1	-0.994	-0.983	39.922	0.039	0.039	0.000	0.000	0.000	0.000
164	D	167	PHE	0	-0.005	0.021	40.846	-0.003	-0.003	0.000	0.000	0.000	0.000
165	D	168	LYS	1	0.913	0.952	34.351	-0.035	-0.035	0.000	0.000	0.000	0.000
166	D	169	SER	0	0.049	0.026	37.292	-0.004	-0.004	0.000	0.000	0.000	0.000
167	D	170	ASN	0	-0.052	-0.018	33.623	0.007	0.007	0.000	0.000	0.000	0.000
168	D	171	SER	0	-0.003	-0.010	35.371	0.002	0.002	0.000	0.000	0.000	0.000
169	D	172	ALA	0	0.049	0.028	35.156	0.000	0.000	0.000	0.000	0.000	0.000
170	D	173	VAL	0	0.001	0.003	36.446	0.000	0.000	0.000	0.000	0.000	0.000
171	D	174	ALA	0	0.023	0.016	37.462	-0.004	-0.004	0.000	0.000	0.000	0.000
172	D	175	TRP	0	0.017	0.007	36.015	0.003	0.003	0.000	0.000	0.000	0.000
173	D	176	SER	0	0.037	0.001	41.500	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	177	ASN	0	0.018	0.014	44.034	0.001	0.001	0.000	0.000	0.000	0.000
175	D	178	LYS	1	0.874	0.940	46.359	0.024	0.024	0.000	0.000	0.000	0.000
176	D	179	SER	0	-0.042	-0.043	48.254	0.001	0.001	0.000	0.000	0.000	0.000
177	D	180	ASP	-1	-0.944	-0.961	50.652	-0.020	-0.020	0.000	0.000	0.000	0.000
178	D	181	PHE	0	0.044	0.012	43.713	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	182	ALA	0	0.000	0.002	48.655	0.003	0.003	0.000	0.000	0.000	0.000
180	D	183	CYS	0	0.013	-0.008	47.349	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	184	ALA	0	0.010	0.021	47.090	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	185	ASN	0	-0.035	-0.021	46.378	-0.004	-0.004	0.000	0.000	0.000	0.000
183	D	186	ALA	0	0.010	0.021	43.246	-0.003	-0.003	0.000	0.000	0.000	0.000
184	D	187	PHE	0	0.035	-0.001	38.693	-0.002	-0.002	0.000	0.000	0.000	0.000
185	D	188	ASN	0	-0.036	-0.025	40.702	-0.008	-0.008	0.000	0.000	0.000	0.000
186	D	189	ASN	0	-0.011	-0.010	37.527	-0.002	-0.002	0.000	0.000	0.000	0.000
187	D	190	SER	0	-0.005	0.018	36.672	-0.007	-0.007	0.000	0.000	0.000	0.000
188	D	191	ILE	0	-0.046	-0.014	34.603	0.001	0.001	0.000	0.000	0.000	0.000
189	D	192	ILE	0	-0.028	-0.004	38.460	0.002	0.002	0.000	0.000	0.000	0.000
190	D	193	PRO	0	-0.022	-0.015	40.946	-0.003	-0.003	0.000	0.000	0.000	0.000
191	D	194	GLU	-1	-0.924	-0.971	43.238	-0.041	-0.041	0.000	0.000	0.000	0.000
192	D	195	ASP	-1	-0.951	-0.978	45.849	-0.020	-0.020	0.000	0.000	0.000	0.000
193	D	196	THR	0	-0.039	-0.007	45.004	0.004	0.004	0.000	0.000	0.000	0.000
194	D	197	PHE	0	0.024	0.015	46.717	0.000	0.000	0.000	0.000	0.000	0.000
195	D	198	PHE	0	-0.030	-0.044	45.621	0.001	0.001	0.000	0.000	0.000	0.000
196	D	199	PRO	0	0.006	0.012	49.988	0.000	0.000	0.000	0.000	0.000	0.000
197	D	200	SER	0	-0.029	-0.008	53.206	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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