FMO DATABASE

FMODB ID: M3GLZ

Calculation Name: 3WRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WRV

Chain ID: A

ChEMBL ID:

UniProt ID: A7M6E7

Base Structure: X-ray

Registration Date: 2023-06-20

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1974800.707515
FMO2-HF: Nuclear repulsion	1902633.053824
FMO2-HF: Total energy	-72167.65369
FMO2-MP2: Total energy	-72376.500353

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(A:7:ASN)

Summations of interaction energy for fragment #1(A:7:ASN)

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.
-29.214	-28.956	11.619	-5.849	-6.028	-0.054

Interaction energy analysis for fragmet #1(A:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.045

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	A	9	PRO	0	-0.012	0.005	3.004	-5.198	-3.158	0.162	-1.068	-1.135	-0.002
4	A	10	ARG	1	0.839	0.911	4.403	3.752	3.947	-0.001	-0.005	-0.189	0.000
5	A	11	VAL	0	-0.011	0.000	6.271	0.159	0.159	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.028	0.008	6.069	0.185	0.185	0.000	0.000	0.000	0.000
7	A	13	CYS	0	-0.037	-0.014	11.655	0.173	0.173	0.000	0.000	0.000	0.000
8	A	14	ILE	0	0.031	0.013	13.587	0.052	0.052	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.026	-0.007	16.702	0.089	0.089	0.000	0.000	0.000	0.000
10	A	16	THR	0	-0.034	-0.005	20.021	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.052	0.026	20.289	0.051	0.051	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.772	-0.855	22.386	-0.381	-0.381	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.072	-0.055	25.523	0.041	0.041	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.835	0.911	24.519	0.434	0.434	0.000	0.000	0.000	0.000
15	A	21	PHE	0	-0.004	0.017	21.498	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.854	-0.933	22.912	-0.302	-0.302	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.771	-0.902	24.623	-0.376	-0.376	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.015	0.012	18.249	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.897	0.950	19.698	0.175	0.175	0.000	0.000	0.000	0.000
20	A	26	PHE	0	-0.023	-0.018	20.551	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.003	0.004	19.482	0.015	0.015	0.000	0.000	0.000	0.000
22	A	28	SER	0	0.038	-0.009	16.189	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.792	-0.876	17.103	-0.293	-0.293	0.000	0.000	0.000	0.000
24	A	30	HIS	0	0.004	0.006	19.477	0.048	0.048	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.008	0.021	14.510	0.014	0.014	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.775	0.863	14.633	0.217	0.217	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.007	-0.005	15.914	0.046	0.046	0.000	0.000	0.000	0.000
28	A	34	SER	0	0.014	-0.009	18.576	0.059	0.059	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.012	0.000	11.905	0.027	0.027	0.000	0.000	0.000	0.000
30	A	36	ASN	0	-0.113	-0.068	14.842	0.152	0.152	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.049	-0.015	16.696	0.071	0.071	0.000	0.000	0.000	0.000
32	A	38	PHE	0	-0.006	-0.015	18.396	0.034	0.034	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.047	-0.013	14.868	0.026	0.026	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.051	-0.046	16.888	0.123	0.123	0.000	0.000	0.000	0.000
35	A	41	LYS	1	0.948	0.969	13.378	-0.285	-0.285	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.013	-0.013	14.363	0.098	0.098	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.010	-0.009	11.779	0.079	0.079	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.027	0.001	6.890	0.232	0.232	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.818	0.925	7.824	-0.332	-0.332	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.076	0.057	7.946	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.014	0.022	6.967	0.509	0.509	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.026	-0.031	8.085	-0.410	-0.410	0.000	0.000	0.000	0.000
43	A	49	THR	0	-0.023	-0.026	8.347	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.046	-0.019	10.664	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.017	0.002	12.326	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.784	-0.855	14.294	-0.558	-0.558	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.015	-0.006	17.195	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	54	SER	0	-0.116	-0.077	19.554	0.071	0.071	0.000	0.000	0.000	0.000
49	A	55	THR	0	0.039	0.017	22.578	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	SER	0	-0.081	-0.068	25.342	0.048	0.048	0.000	0.000	0.000	0.000
51	A	57	TRP	0	0.042	0.006	26.841	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.830	0.940	26.662	0.309	0.309	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.858	-0.935	23.360	-0.283	-0.283	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.038	-0.036	20.547	0.036	0.036	0.000	0.000	0.000	0.000
55	A	61	ASN	0	-0.009	-0.018	18.781	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.009	0.006	17.233	0.036	0.036	0.000	0.000	0.000	0.000
57	A	63	CYS	0	0.002	0.002	17.174	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.002	-0.007	18.348	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.834	-0.886	17.808	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.047	-0.021	13.709	0.040	0.040	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.834	-0.873	8.532	-1.127	-1.127	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.001	-0.009	11.790	-0.195	-0.195	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.024	0.020	9.752	0.011	0.011	0.000	0.000	0.000	0.000
64	A	70	PRO	0	0.026	0.013	12.789	0.004	0.004	0.000	0.000	0.000	0.000
65	A	71	SER	0	0.055	0.008	15.581	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.814	0.881	15.316	0.511	0.511	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.800	-0.885	12.275	-0.701	-0.701	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.027	0.027	13.556	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.011	-0.010	14.658	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.101	-0.049	13.826	0.027	0.027	0.000	0.000	0.000	0.000
71	A	77	CYS	0	-0.069	-0.017	12.096	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	78	HIS	0	0.040	0.026	14.040	-0.135	-0.135	0.000	0.000	0.000	0.000
73	A	79	THR	0	-0.043	-0.021	17.424	0.085	0.085	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.039	-0.017	20.856	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.022	-0.001	24.138	0.013	0.013	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.943	-0.974	26.340	-0.418	-0.418	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.775	-0.870	23.599	-0.550	-0.550	0.000	0.000	0.000	0.000
78	A	84	THR	0	-0.025	-0.043	26.798	0.024	0.024	0.000	0.000	0.000	0.000
79	A	85	MET	0	-0.071	-0.032	29.081	0.037	0.037	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.009	0.012	31.250	0.013	0.013	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.039	-0.035	32.631	0.008	0.008	0.000	0.000	0.000	0.000
82	A	88	PHE	0	-0.044	-0.003	29.514	0.012	0.012	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.025	0.016	34.615	0.013	0.013	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.845	-0.916	33.703	-0.299	-0.299	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.036	-0.004	31.371	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.863	0.936	28.900	0.315	0.315	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.028	0.006	29.007	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.017	0.015	29.077	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	95	ALA	0	-0.004	-0.003	26.263	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	96	ILE	0	-0.021	-0.018	24.724	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.007	0.011	24.291	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.017	0.012	22.648	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.053	0.004	19.452	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.073	-0.051	19.566	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.864	0.902	19.616	0.666	0.666	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.001	0.017	17.564	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.022	-0.015	14.516	-0.165	-0.165	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.793	-0.893	14.704	-1.047	-1.047	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.017	-0.009	14.328	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.002	-0.008	9.301	-0.281	-0.281	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.040	-0.029	10.138	-0.505	-0.505	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.033	-0.014	11.066	-0.218	-0.218	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.034	0.023	7.645	-0.187	-0.187	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.022	0.016	6.260	-0.616	-0.616	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.053	-0.046	7.050	-0.752	-0.752	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.874	-0.931	9.788	-1.830	-1.830	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.995	-0.998	5.022	-5.508	-5.508	0.000	0.000	0.000	0.000
108	A	114	GLN	0	-0.079	-0.042	5.124	-1.481	-1.402	-0.001	-0.001	-0.077	0.000
109	A	115	ASN	0	0.006	0.018	1.842	-15.979	-18.083	11.460	-4.772	-4.583	-0.052
110	A	116	LEU	0	-0.024	0.003	4.815	0.975	1.023	-0.001	-0.003	-0.044	0.000
111	A	117	ALA	0	0.040	0.027	8.274	0.763	0.763	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.013	-0.003	9.883	0.495	0.495	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.034	-0.013	11.954	-0.256	-0.256	0.000	0.000	0.000	0.000
114	A	120	ILE	0	0.019	0.008	14.460	0.202	0.202	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.085	0.029	16.941	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.046	-0.009	19.614	0.080	0.080	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.005	-0.002	23.041	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.047	0.031	25.924	0.023	0.023	0.000	0.000	0.000	0.000
119	A	125	SER	0	0.019	0.016	28.332	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.042	0.032	28.851	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	127	GLY	0	0.050	0.021	24.857	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	128	THR	0	0.019	0.012	24.003	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.024	-0.015	24.885	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.024	0.007	20.590	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.010	0.018	19.009	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.014	-0.031	20.408	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.069	-0.030	22.276	0.006	0.006	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.065	0.041	16.990	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	135	PHE	0	-0.005	-0.007	17.211	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.838	0.902	18.569	0.596	0.596	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.046	-0.021	17.549	0.014	0.014	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.001	0.006	13.753	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.041	0.015	15.686	0.133	0.133	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.008	-0.003	18.214	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.018	-0.006	19.030	0.011	0.011	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.012	0.002	13.443	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	143	PRO	0	-0.013	-0.007	14.561	0.095	0.095	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.805	0.890	15.999	0.937	0.937	0.000	0.000	0.000	0.000
139	A	145	VAL	0	-0.007	-0.002	18.522	0.125	0.125	0.000	0.000	0.000	0.000
140	A	146	ILE	0	0.020	0.007	20.231	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.023	-0.006	22.790	0.067	0.067	0.000	0.000	0.000	0.000
142	A	148	SER	0	0.039	-0.011	25.251	0.009	0.009	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.012	-0.020	27.937	0.019	0.019	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.046	-0.027	30.584	0.028	0.028	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.013	0.019	29.560	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.039	-0.011	31.329	0.012	0.012	0.000	0.000	0.000	0.000
147	A	153	GLY	0	0.022	-0.003	34.893	0.019	0.019	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.032	-0.016	35.544	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	155	THR	0	0.014	0.001	30.754	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.856	-0.903	30.581	-0.374	-0.374	0.000	0.000	0.000	0.000
151	A	157	SER	0	-0.015	-0.012	30.888	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.001	0.004	26.880	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.043	0.028	26.235	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.000	0.010	26.854	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.036	-0.020	27.262	0.044	0.044	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.041	-0.019	23.146	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.754	-0.872	20.804	-0.860	-0.860	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.030	-0.010	21.258	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.011	0.012	22.991	0.071	0.071	0.000	0.000	0.000	0.000
160	A	166	LEU	0	0.000	-0.004	24.086	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.041	0.013	24.276	0.042	0.042	0.000	0.000	0.000	0.000
162	A	168	PRO	0	0.018	0.010	27.486	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.004	-0.026	28.613	0.007	0.007	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.037	-0.006	30.535	0.013	0.013	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.045	-0.023	33.063	0.013	0.013	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.780	-0.881	34.621	-0.184	-0.184	0.000	0.000	0.000	0.000
167	A	173	ILE	0	-0.033	-0.015	34.827	0.014	0.014	0.000	0.000	0.000	0.000
168	A	174	CYS	0	-0.025	-0.006	30.342	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.013	0.019	29.497	0.020	0.020	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.016	-0.007	26.663	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.009	-0.012	30.541	0.008	0.008	0.000	0.000	0.000	0.000
172	A	178	ASN	0	-0.030	-0.021	32.860	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.040	0.003	33.672	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	180	SER	0	0.023	0.016	30.630	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.910	0.966	28.879	0.190	0.190	0.000	0.000	0.000	0.000
176	A	182	VAL	0	0.031	0.036	28.271	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	183	VAL	0	0.008	0.013	28.624	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	184	LEU	0	-0.021	-0.006	24.607	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	185	SER	0	-0.027	-0.036	23.826	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	186	ASN	0	-0.008	-0.012	24.027	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.010	0.008	23.148	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.031	0.003	19.865	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.015	0.009	19.478	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	190	ALA	0	0.006	-0.004	20.996	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	191	PHE	0	-0.038	-0.014	14.171	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.029	0.010	16.140	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	193	GLY	0	0.019	0.009	16.919	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	194	MET	0	-0.051	-0.023	18.709	0.009	0.009	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.014	-0.002	12.195	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	196	ILE	0	-0.009	-0.009	13.568	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.007	0.010	15.701	0.042	0.042	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.825	0.917	11.496	1.903	1.903	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.033	-0.018	10.353	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.835	-0.875	14.074	-0.212	-0.212	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.063	-0.032	16.941	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASN)