FMO DATABASE

FMODB ID: 528ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1933306.470895
FMO2-HF: Nuclear repulsion	1855101.175994
FMO2-HF: Total energy	-78205.294901
FMO2-MP2: Total energy	-78428.559356

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.
-9.919	-6.207	2.095	-2.027	-3.782	-0.008

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 : 0.029 / q_NPA : 0.011

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	0.001	0.009	3.908	-1.566	-0.185	-0.010	-0.640	-0.731	0.003
4	D	6	GLN	0	-0.004	-0.011	6.298	0.582	0.582	0.000	0.000	0.000	0.000
5	D	7	SER	0	-0.047	-0.015	8.524	0.084	0.084	0.000	0.000	0.000	0.000
6	D	8	PRO	0	0.067	0.034	11.987	0.080	0.080	0.000	0.000	0.000	0.000
7	D	9	GLN	0	0.057	0.022	11.198	-0.017	-0.017	0.000	0.000	0.000	0.000
8	D	10	ALA	0	-0.050	-0.025	13.181	-0.012	-0.012	0.000	0.000	0.000	0.000
9	D	11	VAL	0	0.019	0.003	16.662	0.016	0.016	0.000	0.000	0.000	0.000
10	D	12	ILE	0	-0.024	-0.013	19.888	0.001	0.001	0.000	0.000	0.000	0.000
11	D	13	LEU	0	-0.027	0.004	22.483	0.007	0.007	0.000	0.000	0.000	0.000
12	D	14	ARG	1	0.803	0.879	26.282	0.142	0.142	0.000	0.000	0.000	0.000
13	D	15	GLU	-1	-0.805	-0.900	28.763	-0.128	-0.128	0.000	0.000	0.000	0.000
14	D	16	GLY	0	-0.021	-0.007	30.027	0.009	0.009	0.000	0.000	0.000	0.000
15	D	17	GLU	-1	-0.800	-0.876	27.704	-0.147	-0.147	0.000	0.000	0.000	0.000
16	D	18	ASP	-1	-0.835	-0.910	25.663	-0.118	-0.118	0.000	0.000	0.000	0.000
17	D	19	ALA	0	-0.017	-0.011	20.846	-0.014	-0.014	0.000	0.000	0.000	0.000
18	D	20	ILE	0	-0.024	-0.017	18.569	0.015	0.015	0.000	0.000	0.000	0.000
19	D	21	ILE	0	-0.033	0.005	14.005	-0.032	-0.032	0.000	0.000	0.000	0.000
20	D	22	ASN	0	-0.055	-0.031	13.279	0.048	0.048	0.000	0.000	0.000	0.000
21	D	23	CYS	0	0.012	0.010	8.037	-0.082	-0.082	0.000	0.000	0.000	0.000
22	D	24	SER	0	-0.015	0.005	8.114	0.401	0.401	0.000	0.000	0.000	0.000
23	D	25	SER	0	0.040	0.001	5.243	-0.113	-0.113	0.000	0.000	0.000	0.000
24	D	26	SER	0	-0.018	-0.007	4.969	-0.354	-0.354	0.000	0.000	0.000	0.000
25	D	27	LYS	1	0.932	0.970	5.178	-5.710	-5.629	-0.001	0.000	-0.080	0.000
26	D	28	ALA	0	0.063	0.038	8.081	-0.209	-0.209	0.000	0.000	0.000	0.000
27	D	29	LEU	0	-0.022	0.002	8.794	0.510	0.510	0.000	0.000	0.000	0.000
28	D	30	TYR	0	0.009	0.010	8.871	-0.012	-0.012	0.000	0.000	0.000	0.000
29	D	31	SER	0	-0.001	-0.013	10.790	-0.191	-0.191	0.000	0.000	0.000	0.000
30	D	32	VAL	0	-0.027	-0.015	9.285	0.249	0.249	0.000	0.000	0.000	0.000
31	D	33	HIS	0	-0.008	-0.008	10.492	-0.096	-0.096	0.000	0.000	0.000	0.000
32	D	34	TRP	0	0.002	-0.018	11.004	-0.237	-0.237	0.000	0.000	0.000	0.000
33	D	35	TYR	0	0.010	0.003	11.468	0.072	0.072	0.000	0.000	0.000	0.000
34	D	36	ARG	1	0.879	0.939	14.488	0.156	0.156	0.000	0.000	0.000	0.000
35	D	37	GLN	0	-0.037	-0.027	14.916	-0.041	-0.041	0.000	0.000	0.000	0.000
36	D	38	LYS	1	0.890	0.943	17.885	0.254	0.254	0.000	0.000	0.000	0.000
37	D	39	HIS	0	0.013	-0.004	20.108	-0.047	-0.047	0.000	0.000	0.000	0.000
38	D	40	GLY	0	0.007	0.013	20.641	0.023	0.023	0.000	0.000	0.000	0.000
39	D	41	GLU	-1	-0.903	-0.950	21.186	-0.238	-0.238	0.000	0.000	0.000	0.000
40	D	42	ALA	0	0.027	0.011	18.226	-0.042	-0.042	0.000	0.000	0.000	0.000
41	D	43	PRO	0	-0.027	-0.025	13.680	0.013	0.013	0.000	0.000	0.000	0.000
42	D	44	ILE	0	0.012	0.025	16.044	0.036	0.036	0.000	0.000	0.000	0.000
43	D	45	PHE	0	-0.003	-0.011	15.655	-0.033	-0.033	0.000	0.000	0.000	0.000
44	D	46	LEU	0	-0.061	-0.011	16.797	0.015	0.015	0.000	0.000	0.000	0.000
45	D	47	MET	0	-0.015	0.006	16.760	0.054	0.054	0.000	0.000	0.000	0.000
46	D	48	ILE	0	0.009	0.016	14.400	-0.037	-0.037	0.000	0.000	0.000	0.000
47	D	49	LEU	0	-0.074	-0.030	14.776	-0.003	-0.003	0.000	0.000	0.000	0.000
48	D	50	LEU	0	0.070	0.020	14.368	0.088	0.088	0.000	0.000	0.000	0.000
49	D	51	LYS	1	0.898	0.942	16.238	-0.448	-0.448	0.000	0.000	0.000	0.000
50	D	52	GLY	0	-0.006	0.018	19.012	-0.037	-0.037	0.000	0.000	0.000	0.000
51	D	53	GLY	0	0.025	0.007	21.026	-0.047	-0.047	0.000	0.000	0.000	0.000
52	D	54	GLU	-1	-0.891	-0.931	18.044	0.335	0.335	0.000	0.000	0.000	0.000
53	D	55	GLN	0	0.082	0.038	19.412	-0.014	-0.014	0.000	0.000	0.000	0.000
54	D	56	LYS	1	0.839	0.936	19.624	-0.131	-0.131	0.000	0.000	0.000	0.000
55	D	57	GLY	0	0.051	-0.006	21.923	-0.015	-0.015	0.000	0.000	0.000	0.000
56	D	58	HIS	0	-0.007	0.006	21.589	0.019	0.019	0.000	0.000	0.000	0.000
57	D	59	ASP	-1	-0.819	-0.912	23.572	-0.148	-0.148	0.000	0.000	0.000	0.000
58	D	60	LYS	1	0.928	0.962	25.501	0.095	0.095	0.000	0.000	0.000	0.000
59	D	61	ILE	0	-0.014	0.023	19.897	-0.004	-0.004	0.000	0.000	0.000	0.000
60	D	62	SER	0	0.019	0.002	22.145	0.023	0.023	0.000	0.000	0.000	0.000
61	D	63	ALA	0	0.010	0.001	17.183	-0.037	-0.037	0.000	0.000	0.000	0.000
62	D	64	SER	0	-0.017	-0.024	17.757	0.028	0.028	0.000	0.000	0.000	0.000
63	D	65	PHE	0	-0.021	0.006	12.471	-0.050	-0.050	0.000	0.000	0.000	0.000
64	D	66	ASN	0	0.011	-0.005	14.995	0.055	0.055	0.000	0.000	0.000	0.000
65	D	67	GLU	-1	-0.830	-0.937	14.423	0.720	0.720	0.000	0.000	0.000	0.000
66	D	68	LYS	1	0.944	0.975	14.452	-0.405	-0.405	0.000	0.000	0.000	0.000
67	D	69	LYS	1	0.903	0.940	14.883	-0.119	-0.119	0.000	0.000	0.000	0.000
68	D	70	GLN	0	-0.022	0.007	9.664	0.219	0.219	0.000	0.000	0.000	0.000
69	D	71	GLN	0	0.033	0.019	9.843	0.032	0.032	0.000	0.000	0.000	0.000
70	D	72	SER	0	-0.045	-0.026	11.754	0.060	0.060	0.000	0.000	0.000	0.000
71	D	73	SER	0	-0.002	-0.022	13.381	-0.124	-0.124	0.000	0.000	0.000	0.000
72	D	74	LEU	0	0.019	0.027	15.531	0.055	0.055	0.000	0.000	0.000	0.000
73	D	75	TYR	0	-0.005	-0.030	17.391	-0.037	-0.037	0.000	0.000	0.000	0.000
74	D	76	LEU	0	-0.022	-0.016	18.464	0.014	0.014	0.000	0.000	0.000	0.000
75	D	77	THR	0	0.042	0.021	22.741	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	78	ALA	0	-0.024	-0.020	26.360	-0.002	-0.002	0.000	0.000	0.000	0.000
77	D	79	SER	0	-0.029	-0.012	25.293	-0.006	-0.006	0.000	0.000	0.000	0.000
78	D	80	GLN	0	0.046	0.018	26.786	0.012	0.012	0.000	0.000	0.000	0.000
79	D	81	LEU	0	0.084	0.044	26.668	-0.018	-0.018	0.000	0.000	0.000	0.000
80	D	82	SER	0	-0.006	-0.004	26.333	-0.021	-0.021	0.000	0.000	0.000	0.000
81	D	83	TYR	0	-0.024	-0.013	22.746	-0.013	-0.013	0.000	0.000	0.000	0.000
82	D	84	SER	0	0.041	0.044	21.560	-0.036	-0.036	0.000	0.000	0.000	0.000
83	D	85	GLY	0	0.030	0.016	19.960	0.024	0.024	0.000	0.000	0.000	0.000
84	D	86	THR	0	-0.025	-0.010	13.598	-0.007	-0.007	0.000	0.000	0.000	0.000
85	D	87	TYR	0	-0.017	-0.025	14.325	0.054	0.054	0.000	0.000	0.000	0.000
86	D	88	PHE	0	-0.013	0.002	8.732	-0.103	-0.103	0.000	0.000	0.000	0.000
87	D	90	GLY	0	0.041	0.009	6.184	-0.539	-0.539	0.000	0.000	0.000	0.000
88	D	91	LEU	0	-0.021	-0.019	3.388	-0.029	0.333	0.015	-0.065	-0.313	0.000
89	D	92	GLY	0	0.006	0.008	6.392	0.014	0.014	0.000	0.000	0.000	0.000
90	D	93	ASP	-1	-0.786	-0.900	7.004	1.331	1.331	0.000	0.000	0.000	0.000
91	D	94	ALA	0	-0.045	-0.024	8.504	-0.392	-0.392	0.000	0.000	0.000	0.000
92	D	95	GLY	0	-0.015	-0.001	11.283	-0.187	-0.187	0.000	0.000	0.000	0.000
93	D	96	ASN	0	-0.056	-0.025	11.380	-0.121	-0.121	0.000	0.000	0.000	0.000
94	D	97	MET	0	0.004	0.014	6.587	-0.317	-0.317	0.000	0.000	0.000	0.000
95	D	98	LEU	0	-0.039	-0.013	7.800	0.198	0.198	0.000	0.000	0.000	0.000
96	D	99	THR	0	-0.012	0.005	2.164	-1.071	-0.460	2.025	-0.665	-1.971	-0.006
97	D	100	PHE	0	0.016	-0.013	4.363	-0.571	-0.433	-0.001	-0.038	-0.100	0.000
98	D	101	GLY	0	0.021	0.011	3.178	-3.069	-2.015	0.068	-0.615	-0.507	-0.005
99	D	102	GLY	0	-0.023	-0.020	4.811	0.692	0.777	-0.001	-0.004	-0.080	0.000
100	D	103	GLY	0	0.024	0.015	6.517	0.390	0.390	0.000	0.000	0.000	0.000
101	D	104	THR	0	-0.083	-0.050	9.829	-0.005	-0.005	0.000	0.000	0.000	0.000
102	D	105	ARG	1	0.905	0.957	13.273	0.707	0.707	0.000	0.000	0.000	0.000
103	D	106	LEU	0	0.005	0.007	16.537	0.022	0.022	0.000	0.000	0.000	0.000
104	D	107	MET	0	-0.019	-0.017	19.585	0.007	0.007	0.000	0.000	0.000	0.000
105	D	108	VAL	0	-0.015	0.004	23.132	0.009	0.009	0.000	0.000	0.000	0.000
106	D	109	LYS	1	0.915	0.974	26.104	0.198	0.198	0.000	0.000	0.000	0.000
107	D	110	PRO	0	0.057	0.018	29.249	0.004	0.004	0.000	0.000	0.000	0.000
108	D	111	HIS	0	-0.058	-0.025	32.620	0.000	0.000	0.000	0.000	0.000	0.000
109	D	112	ILE	0	0.007	0.003	35.600	0.001	0.001	0.000	0.000	0.000	0.000
110	D	113	GLN	0	0.007	0.002	38.879	-0.001	-0.001	0.000	0.000	0.000	0.000
111	D	114	ASN	0	-0.033	-0.026	42.158	0.004	0.004	0.000	0.000	0.000	0.000
112	D	115	PRO	0	-0.023	0.009	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	116	ASP	-1	-0.869	-0.928	42.931	-0.076	-0.076	0.000	0.000	0.000	0.000
114	D	117	PRO	0	-0.054	-0.020	42.229	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	118	ALA	0	0.049	0.042	43.798	0.004	0.004	0.000	0.000	0.000	0.000
116	D	119	VAL	0	-0.050	-0.027	43.825	-0.006	-0.006	0.000	0.000	0.000	0.000
117	D	120	TYR	0	0.003	-0.001	45.316	0.006	0.006	0.000	0.000	0.000	0.000
118	D	121	GLN	0	-0.001	-0.024	46.138	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	122	LEU	0	-0.034	-0.013	43.537	0.003	0.003	0.000	0.000	0.000	0.000
120	D	123	ARG	1	0.911	0.944	47.558	0.069	0.069	0.000	0.000	0.000	0.000
121	D	124	ASP	-1	-0.773	-0.856	49.046	-0.085	-0.085	0.000	0.000	0.000	0.000
122	D	125	SER	0	-0.044	-0.020	48.821	0.004	0.004	0.000	0.000	0.000	0.000
123	D	126	LYS	1	0.966	0.953	50.300	0.080	0.080	0.000	0.000	0.000	0.000
124	D	127	SER	0	-0.034	-0.013	49.744	0.003	0.003	0.000	0.000	0.000	0.000
125	D	128	SER	0	-0.035	-0.017	47.451	-0.004	-0.004	0.000	0.000	0.000	0.000
126	D	129	ASP	-1	-0.883	-0.927	48.268	-0.085	-0.085	0.000	0.000	0.000	0.000
127	D	130	LYS	1	0.771	0.878	47.566	0.086	0.086	0.000	0.000	0.000	0.000
128	D	131	SER	0	-0.013	-0.013	47.055	-0.003	-0.003	0.000	0.000	0.000	0.000
129	D	132	VAL	0	-0.047	-0.004	41.434	-0.002	-0.002	0.000	0.000	0.000	0.000
130	D	133	CYS	0	-0.036	-0.021	43.318	0.006	0.006	0.000	0.000	0.000	0.000
131	D	134	LEU	0	-0.010	-0.008	40.070	-0.006	-0.006	0.000	0.000	0.000	0.000
132	D	135	PHE	0	0.014	0.012	38.355	0.005	0.005	0.000	0.000	0.000	0.000
133	D	136	THR	0	-0.022	-0.069	39.621	-0.010	-0.010	0.000	0.000	0.000	0.000
134	D	137	ASP	-1	-0.754	-0.852	40.093	-0.096	-0.096	0.000	0.000	0.000	0.000
135	D	138	PHE	0	0.006	0.028	34.804	0.002	0.002	0.000	0.000	0.000	0.000
136	D	139	ASP	-1	-0.736	-0.875	36.840	-0.123	-0.123	0.000	0.000	0.000	0.000
137	D	140	SER	0	-0.019	-0.014	32.258	-0.005	-0.005	0.000	0.000	0.000	0.000
138	D	141	GLN	0	-0.057	-0.042	32.237	-0.022	-0.022	0.000	0.000	0.000	0.000
139	D	142	THR	0	-0.045	-0.017	33.706	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	143	ASN	0	-0.049	-0.045	30.195	-0.020	-0.020	0.000	0.000	0.000	0.000
141	D	144	VAL	0	0.024	0.015	32.832	0.008	0.008	0.000	0.000	0.000	0.000
142	D	145	SER	0	-0.009	-0.010	32.632	-0.014	-0.014	0.000	0.000	0.000	0.000
143	D	146	GLN	0	0.031	0.015	28.941	0.014	0.014	0.000	0.000	0.000	0.000
144	D	147	SER	0	0.028	0.011	33.970	0.007	0.007	0.000	0.000	0.000	0.000
145	D	148	LYS	1	0.804	0.883	34.188	0.142	0.142	0.000	0.000	0.000	0.000
146	D	149	ASP	-1	-0.835	-0.902	37.959	-0.106	-0.106	0.000	0.000	0.000	0.000
147	D	150	SER	0	0.003	-0.003	38.010	-0.005	-0.005	0.000	0.000	0.000	0.000
148	D	151	ASP	-1	-0.825	-0.885	39.040	-0.106	-0.106	0.000	0.000	0.000	0.000
149	D	152	VAL	0	-0.005	0.026	40.522	0.003	0.003	0.000	0.000	0.000	0.000
150	D	153	TYR	0	-0.050	-0.018	36.497	-0.007	-0.007	0.000	0.000	0.000	0.000
151	D	154	ILE	0	0.012	-0.011	35.831	0.006	0.006	0.000	0.000	0.000	0.000
152	D	155	THR	0	-0.059	-0.020	32.760	-0.006	-0.006	0.000	0.000	0.000	0.000
153	D	156	ASP	-1	-0.800	-0.890	28.256	-0.208	-0.208	0.000	0.000	0.000	0.000
154	D	157	LYS	1	0.832	0.902	28.309	0.215	0.215	0.000	0.000	0.000	0.000
155	D	158	CYS	0	-0.044	-0.020	30.400	-0.017	-0.017	0.000	0.000	0.000	0.000
156	D	159	VAL	0	-0.014	-0.002	30.593	0.009	0.009	0.000	0.000	0.000	0.000
157	D	160	LEU	0	-0.005	0.003	32.883	-0.004	-0.004	0.000	0.000	0.000	0.000
158	D	161	ASP	-1	-0.810	-0.912	34.497	-0.113	-0.113	0.000	0.000	0.000	0.000
159	D	162	MET	0	0.013	0.012	36.446	0.000	0.000	0.000	0.000	0.000	0.000
160	D	163	ARG	1	0.788	0.872	34.025	0.112	0.112	0.000	0.000	0.000	0.000
161	D	164	SER	0	-0.042	-0.023	39.942	0.003	0.003	0.000	0.000	0.000	0.000
162	D	165	MET	0	-0.036	-0.025	42.874	0.004	0.004	0.000	0.000	0.000	0.000
163	D	166	ASP	-1	-0.917	-0.951	38.966	-0.090	-0.090	0.000	0.000	0.000	0.000
164	D	167	PHE	0	0.012	0.026	40.123	-0.002	-0.002	0.000	0.000	0.000	0.000
165	D	168	LYS	1	0.844	0.911	34.569	0.106	0.106	0.000	0.000	0.000	0.000
166	D	169	SER	0	-0.031	-0.009	37.064	0.002	0.002	0.000	0.000	0.000	0.000
167	D	170	ASN	0	-0.051	-0.033	33.627	-0.017	-0.017	0.000	0.000	0.000	0.000
168	D	171	SER	0	0.008	0.007	35.290	0.008	0.008	0.000	0.000	0.000	0.000
169	D	172	ALA	0	0.027	0.001	35.086	-0.011	-0.011	0.000	0.000	0.000	0.000
170	D	173	VAL	0	0.008	0.008	36.420	0.009	0.009	0.000	0.000	0.000	0.000
171	D	174	ALA	0	0.017	0.010	37.475	-0.007	-0.007	0.000	0.000	0.000	0.000
172	D	175	TRP	0	-0.022	-0.021	35.679	0.005	0.005	0.000	0.000	0.000	0.000
173	D	176	SER	0	0.041	-0.009	41.497	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	177	ASN	0	0.008	0.005	43.876	0.000	0.000	0.000	0.000	0.000	0.000
175	D	178	LYS	1	0.789	0.899	45.057	0.104	0.104	0.000	0.000	0.000	0.000
176	D	179	SER	0	0.020	-0.007	47.979	0.000	0.000	0.000	0.000	0.000	0.000
177	D	180	ASP	-1	-0.921	-0.949	50.357	-0.077	-0.077	0.000	0.000	0.000	0.000
178	D	181	PHE	0	0.028	0.011	43.700	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	182	ALA	0	0.011	-0.002	48.365	0.003	0.003	0.000	0.000	0.000	0.000
180	D	183	CYS	0	0.036	0.021	47.235	-0.003	-0.003	0.000	0.000	0.000	0.000
181	D	184	ALA	0	0.037	0.035	46.886	0.002	0.002	0.000	0.000	0.000	0.000
182	D	185	ASN	0	-0.026	-0.016	45.944	-0.006	-0.006	0.000	0.000	0.000	0.000
183	D	186	ALA	0	0.024	0.018	43.193	-0.003	-0.003	0.000	0.000	0.000	0.000
184	D	187	PHE	0	0.052	0.017	39.001	-0.005	-0.005	0.000	0.000	0.000	0.000
185	D	188	ASN	0	-0.030	-0.019	40.831	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	189	ASN	0	-0.037	-0.019	37.895	-0.005	-0.005	0.000	0.000	0.000	0.000
187	D	190	SER	0	0.010	0.024	36.999	-0.010	-0.010	0.000	0.000	0.000	0.000
188	D	191	ILE	0	-0.053	-0.014	34.402	0.005	0.005	0.000	0.000	0.000	0.000
189	D	192	ILE	0	-0.016	-0.004	38.374	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	193	PRO	0	-0.014	-0.017	40.551	0.002	0.002	0.000	0.000	0.000	0.000
191	D	194	GLU	-1	-0.893	-0.950	43.170	-0.071	-0.071	0.000	0.000	0.000	0.000
192	D	195	ASP	-1	-0.961	-0.973	45.832	-0.071	-0.071	0.000	0.000	0.000	0.000
193	D	196	THR	0	-0.050	-0.017	45.257	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	197	PHE	0	0.023	0.007	46.872	0.004	0.004	0.000	0.000	0.000	0.000
195	D	198	PHE	0	-0.016	-0.032	45.285	-0.004	-0.004	0.000	0.000	0.000	0.000
196	D	199	PRO	0	0.010	0.009	49.920	0.003	0.003	0.000	0.000	0.000	0.000
197	D	200	SER	0	-0.034	-0.006	52.860	0.000	0.000	0.000	0.000	0.000	0.000

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