FMO DATABASE

FMODB ID: 9GJR2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1972308.352873
FMO2-HF: Nuclear repulsion	1900141.402075
FMO2-HF: Total energy	-72166.950798
FMO2-MP2: Total energy	-72375.813911

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.
-28.263	-27.61	10.814	-5.609	-5.857	-0.048

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 : -0.064 / q_NPA : -0.043

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	-0.009	0.007	3.336	-4.942	-2.922	0.063	-1.113	-0.971	0.002
4	A	10	ARG	1	0.910	0.966	4.378	3.989	4.189	-0.001	-0.007	-0.191	0.000
5	A	11	VAL	0	0.001	0.014	6.445	0.254	0.254	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.026	0.012	6.237	0.269	0.269	0.000	0.000	0.000	0.000
7	A	13	CYS	0	-0.040	-0.016	11.620	0.185	0.185	0.000	0.000	0.000	0.000
8	A	14	ILE	0	0.028	0.012	13.488	0.065	0.065	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.018	-0.009	16.653	0.098	0.098	0.000	0.000	0.000	0.000
10	A	16	THR	0	-0.032	0.005	19.698	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.059	0.011	20.373	0.055	0.055	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.802	-0.869	22.367	-0.409	-0.409	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.049	-0.041	25.452	0.044	0.044	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.871	0.938	24.033	0.465	0.465	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.008	0.017	21.003	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.904	-0.955	22.949	-0.332	-0.332	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.787	-0.933	24.763	-0.404	-0.404	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.006	-0.004	18.200	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.909	0.955	19.743	0.231	0.231	0.000	0.000	0.000	0.000
20	A	26	PHE	0	-0.011	0.001	20.395	0.005	0.005	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.021	0.013	19.496	0.017	0.017	0.000	0.000	0.000	0.000
22	A	28	SER	0	0.022	-0.009	15.935	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.813	-0.895	17.006	-0.347	-0.347	0.000	0.000	0.000	0.000
24	A	30	HIS	0	-0.022	-0.018	19.120	0.044	0.044	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.008	0.016	14.651	0.018	0.018	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.796	0.878	14.031	0.335	0.335	0.000	0.000	0.000	0.000
27	A	33	SER	0	0.007	0.006	15.575	0.032	0.032	0.000	0.000	0.000	0.000
28	A	34	SER	0	0.016	-0.003	18.560	0.070	0.070	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.003	0.003	12.154	0.029	0.029	0.000	0.000	0.000	0.000
30	A	36	ASN	0	-0.113	-0.062	14.194	0.147	0.147	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.041	-0.021	16.519	0.057	0.057	0.000	0.000	0.000	0.000
32	A	38	PHE	0	-0.012	-0.019	18.723	0.035	0.035	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.072	-0.007	15.266	0.024	0.024	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.037	-0.012	17.262	0.106	0.106	0.000	0.000	0.000	0.000
35	A	41	LYS	1	0.999	0.982	13.484	-0.215	-0.215	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.053	-0.045	14.756	0.090	0.090	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.041	-0.012	11.673	0.042	0.042	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.025	-0.005	7.295	0.195	0.195	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.881	0.960	8.121	-0.195	-0.195	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.068	0.049	7.783	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	47	GLY	0	-0.011	0.007	6.782	0.445	0.445	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.022	-0.032	7.907	-0.395	-0.395	0.000	0.000	0.000	0.000
43	A	49	THR	0	-0.043	-0.050	7.898	0.021	0.021	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.036	-0.003	10.451	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.021	-0.002	11.626	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.776	-0.862	13.999	-0.583	-0.583	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.019	-0.006	16.910	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	54	SER	0	-0.105	-0.060	19.194	0.077	0.077	0.000	0.000	0.000	0.000
49	A	55	THR	0	0.033	0.010	22.258	0.009	0.009	0.000	0.000	0.000	0.000
50	A	56	SER	0	-0.118	-0.101	24.831	0.050	0.050	0.000	0.000	0.000	0.000
51	A	57	TRP	0	0.040	0.007	26.172	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.838	0.932	26.494	0.331	0.331	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.860	-0.917	23.346	-0.313	-0.313	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.049	-0.040	20.457	0.038	0.038	0.000	0.000	0.000	0.000
55	A	61	ASN	0	0.008	-0.008	18.934	-0.068	-0.068	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.016	-0.001	17.300	0.002	0.002	0.000	0.000	0.000	0.000
57	A	63	CYS	0	0.000	0.001	17.045	0.031	0.031	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.010	-0.004	17.523	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.828	-0.883	16.837	-0.161	-0.161	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.054	-0.010	13.405	0.026	0.026	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.839	-0.905	7.862	-1.825	-1.825	0.000	0.000	0.000	0.000
62	A	68	PHE	0	-0.012	-0.016	11.191	-0.140	-0.140	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.021	0.018	9.364	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	70	PRO	0	0.019	0.009	12.358	0.028	0.028	0.000	0.000	0.000	0.000
65	A	71	SER	0	0.074	0.019	15.266	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.816	0.891	14.613	0.619	0.619	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.809	-0.906	11.878	-0.815	-0.815	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.005	0.015	13.320	-0.121	-0.121	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.005	-0.017	14.390	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.082	-0.029	14.073	0.032	0.032	0.000	0.000	0.000	0.000
71	A	77	CYS	0	-0.069	-0.021	12.097	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	78	HIS	0	0.026	0.027	14.100	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	79	THR	0	-0.037	-0.009	17.371	0.088	0.088	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.037	-0.029	20.510	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.046	0.015	23.714	0.014	0.014	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.949	-0.982	25.682	-0.401	-0.401	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.816	-0.906	23.470	-0.559	-0.559	0.000	0.000	0.000	0.000
78	A	84	THR	0	-0.022	-0.023	27.086	0.026	0.026	0.000	0.000	0.000	0.000
79	A	85	MET	0	-0.069	-0.029	29.232	0.033	0.033	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.010	0.005	31.194	0.014	0.014	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.026	-0.027	32.539	0.009	0.009	0.000	0.000	0.000	0.000
82	A	88	PHE	0	-0.027	-0.003	29.429	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.007	0.009	34.585	0.015	0.015	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.847	-0.918	33.612	-0.303	-0.303	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.055	0.008	31.203	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.897	0.962	28.790	0.332	0.332	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.015	-0.005	28.916	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.029	0.027	28.996	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.003	-0.004	26.080	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	96	ILE	0	-0.039	-0.027	24.474	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.014	0.014	24.086	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.027	0.012	22.341	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.034	0.012	19.158	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.069	-0.034	19.206	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.874	0.914	19.481	0.670	0.670	0.000	0.000	0.000	0.000
96	A	102	ALA	0	0.002	0.010	17.266	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.037	-0.027	14.107	-0.167	-0.167	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.839	-0.914	14.440	-1.072	-1.072	0.000	0.000	0.000	0.000
99	A	105	THR	0	0.001	-0.001	13.970	-0.130	-0.130	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.049	0.021	8.719	-0.288	-0.288	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.044	-0.026	9.870	-0.538	-0.538	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.012	0.015	10.577	-0.312	-0.312	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.005	0.006	7.810	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.004	0.005	6.297	-0.569	-0.569	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.074	-0.071	7.112	-0.688	-0.688	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.901	-0.938	9.795	-1.526	-1.526	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-1.020	-1.003	5.323	-4.925	-4.925	0.000	0.000	0.000	0.000
108	A	114	GLN	0	-0.070	-0.041	5.266	-1.617	-1.617	0.000	0.000	0.000	0.000
109	A	115	ASN	0	0.026	0.027	1.888	-15.807	-17.425	10.753	-4.482	-4.653	-0.050
110	A	116	LEU	0	-0.056	-0.013	4.594	1.045	1.096	-0.001	-0.007	-0.042	0.000
111	A	117	ALA	0	0.010	-0.022	8.129	0.687	0.687	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.012	-0.005	10.208	0.476	0.476	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.037	-0.012	12.122	-0.282	-0.282	0.000	0.000	0.000	0.000
114	A	120	ILE	0	0.028	0.023	14.525	0.196	0.196	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.078	0.024	16.869	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.050	0.003	19.513	0.085	0.085	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.025	-0.001	22.829	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.016	0.022	25.493	0.025	0.025	0.000	0.000	0.000	0.000
119	A	125	SER	0	0.038	0.020	28.295	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.027	0.012	28.460	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	127	GLY	0	0.057	0.020	24.355	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	128	THR	0	0.026	0.017	23.861	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.010	0.001	25.050	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.025	0.013	20.148	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.022	0.004	18.598	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.020	-0.019	20.342	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.023	-0.011	21.923	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.035	0.034	17.370	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	PHE	0	0.010	-0.007	16.715	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.844	0.905	18.614	0.600	0.600	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.066	-0.018	17.817	0.008	0.008	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.008	0.003	13.748	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.029	0.012	15.641	0.130	0.130	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.010	0.000	18.237	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.025	-0.014	18.889	0.008	0.008	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.008	-0.001	13.425	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	143	PRO	0	0.003	0.002	14.648	0.103	0.103	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.786	0.879	16.130	0.926	0.926	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.015	0.007	18.591	0.120	0.120	0.000	0.000	0.000	0.000
140	A	146	ILE	0	0.035	0.004	20.248	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.043	-0.014	22.768	0.071	0.071	0.000	0.000	0.000	0.000
142	A	148	SER	0	0.038	-0.008	25.121	0.010	0.010	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.030	-0.032	27.792	0.017	0.017	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.012	-0.019	30.434	0.028	0.028	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.017	0.009	29.594	0.008	0.008	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.034	-0.005	31.286	0.013	0.013	0.000	0.000	0.000	0.000
147	A	153	GLY	0	0.030	-0.002	35.063	0.012	0.012	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.033	-0.003	35.569	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	155	THR	0	0.034	0.005	30.779	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.888	-0.931	30.853	-0.364	-0.364	0.000	0.000	0.000	0.000
151	A	157	SER	0	-0.016	-0.009	31.183	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	158	TYR	0	0.009	0.003	27.040	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.060	0.032	26.100	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.004	0.026	27.048	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.013	-0.016	27.343	0.035	0.035	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.091	-0.047	23.197	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.738	-0.858	20.885	-0.846	-0.846	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.034	-0.011	21.398	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	165	VAL	0	-0.009	0.004	23.082	0.070	0.070	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.004	-0.006	24.224	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.009	-0.006	24.934	0.036	0.036	0.000	0.000	0.000	0.000
162	A	168	PRO	0	0.042	0.021	27.655	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.018	-0.028	28.659	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.033	-0.021	30.796	0.014	0.014	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.024	0.000	32.511	0.011	0.011	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.847	-0.929	34.645	-0.201	-0.201	0.000	0.000	0.000	0.000
167	A	173	ILE	0	-0.060	-0.011	34.719	0.012	0.012	0.000	0.000	0.000	0.000
168	A	174	CYS	0	-0.009	-0.009	30.540	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.019	0.029	29.580	0.018	0.018	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.012	0.003	26.634	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.017	-0.034	30.504	0.009	0.009	0.000	0.000	0.000	0.000
172	A	178	ASN	0	0.007	-0.003	32.878	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.067	0.025	33.426	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	180	SER	0	0.050	0.032	30.439	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.951	0.980	28.716	0.224	0.224	0.000	0.000	0.000	0.000
176	A	182	VAL	0	0.012	0.022	28.238	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	183	VAL	0	-0.001	0.010	28.810	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	184	LEU	0	-0.013	0.002	24.402	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	185	SER	0	-0.005	-0.014	24.009	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	186	ASN	0	-0.015	0.002	24.089	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	187	ALA	0	0.000	0.006	23.376	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.030	0.004	20.202	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.010	0.006	19.722	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.009	-0.015	21.298	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	191	PHE	0	-0.020	-0.014	14.204	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	192	ALA	0	0.001	-0.003	16.527	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	193	GLY	0	0.023	0.003	17.229	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	194	MET	0	-0.054	-0.020	18.814	0.011	0.011	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.010	-0.002	12.353	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	196	ILE	0	-0.020	-0.013	13.869	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.015	0.021	15.976	0.042	0.042	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.918	0.969	11.707	1.712	1.712	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.053	-0.022	10.566	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.883	-0.935	14.437	-0.255	-0.255	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.051	-0.019	17.262	0.099	0.099	0.000	0.000	0.000	0.000

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