FMO DATABASE

FMODB ID: VR7N1

Calculation Name: 3VJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VJP

Chain ID: A

ChEMBL ID:

UniProt ID: P40131

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1895835.821179
FMO2-HF: Nuclear repulsion	1821013.633371
FMO2-HF: Total energy	-74822.187807
FMO2-MP2: Total energy	-75040.047434

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:1:GLN)

Summations of interaction energy for fragment #1(A:1: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.
-13.221	-8.572	1.164	-2.283	-3.53	0.014

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.015

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	3	ILE	0	0.042	0.014	3.570	1.174	3.290	0.061	-0.763	-1.414	0.004
4	A	4	ASN	0	0.054	0.022	2.372	-5.647	-3.628	1.088	-1.391	-1.715	0.010
5	A	5	ALA	0	0.073	0.049	3.326	-1.799	-1.403	0.016	-0.122	-0.291	0.000
6	A	6	GLN	0	0.032	0.025	5.026	0.302	0.420	-0.001	-0.007	-0.110	0.000
7	A	7	LEU	0	-0.025	-0.017	7.264	-0.189	-0.189	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.020	-0.012	6.575	-0.256	-0.256	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.010	0.009	8.641	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.030	0.007	10.808	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.001	-0.031	11.863	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.004	-0.010	11.897	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.032	-0.008	14.381	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.889	0.948	16.476	-0.201	-0.201	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.103	-0.044	15.961	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.106	0.063	18.970	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.020	-0.007	20.649	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.071	-0.035	21.377	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.033	-0.057	18.108	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.798	-0.852	18.640	0.162	0.162	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.907	-0.932	14.860	0.390	0.390	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.004	-0.008	12.506	0.070	0.070	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.030	0.020	8.261	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.053	-0.024	8.713	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.016	0.005	6.790	1.015	1.015	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.017	6.566	-1.008	-1.008	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.892	0.937	8.299	-1.251	-1.251	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.005	0.011	11.035	-0.149	-0.149	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.013	0.005	10.852	0.261	0.261	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.062	0.015	7.976	-0.191	-0.191	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.016	0.013	10.010	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.025	-0.003	12.678	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.031	-0.015	8.027	0.052	0.052	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.030	-0.026	12.560	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.045	0.008	11.983	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.062	-0.004	12.195	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.834	-0.903	8.277	-3.091	-3.091	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.026	-0.022	9.161	-0.291	-0.291	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.015	-0.006	11.118	0.131	0.131	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.007	0.015	14.203	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.041	0.013	10.225	0.125	0.125	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.016	-0.010	16.231	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	43	MET	0	0.008	0.010	18.182	0.087	0.087	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.034	-0.016	20.171	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.008	-0.007	22.045	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.040	-0.016	23.857	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.024	0.025	23.022	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.839	0.913	20.102	-0.600	-0.600	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.008	0.022	20.013	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.089	0.026	17.050	0.050	0.050	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.022	0.019	16.951	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.026	-0.011	15.851	0.193	0.193	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.020	0.028	15.568	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.050	0.018	16.070	0.171	0.171	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.001	-0.002	13.044	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.039	-0.032	16.249	0.028	0.028	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.035	0.041	13.910	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.952	0.954	15.857	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.023	0.034	18.312	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.008	-0.020	21.663	0.044	0.044	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.837	-0.895	16.732	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.902	0.941	19.502	-0.163	-0.163	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.858	0.926	16.050	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.008	-0.002	17.129	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.033	0.029	11.094	0.032	0.032	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.001	-0.002	13.906	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.005	-0.004	10.630	0.279	0.279	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.068	-0.056	11.287	-0.183	-0.183	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.006	0.004	11.396	0.197	0.197	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.027	0.005	12.521	-0.269	-0.269	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.042	0.029	14.246	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.019	-0.029	16.702	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.058	0.040	19.264	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.040	-0.021	22.414	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.008	0.003	26.193	0.010	0.010	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.015	0.010	28.316	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.023	-0.008	31.756	0.012	0.012	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.001	-0.005	33.472	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.007	-0.001	36.919	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.005	-0.003	38.570	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.001	-0.002	41.839	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.042	-0.007	40.397	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.016	0.018	44.426	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.868	0.891	46.410	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.038	-0.010	46.627	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.005	0.025	46.400	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.892	0.925	44.889	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.005	0.007	38.135	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.035	-0.025	42.036	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.044	0.000	40.492	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.003	0.023	41.260	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.017	-0.005	42.092	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.002	0.011	36.919	0.010	0.010	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.030	0.014	34.269	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.003	0.013	30.063	0.012	0.012	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.923	0.962	28.040	-0.217	-0.217	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.869	0.894	21.459	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.026	-0.022	24.071	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.862	0.894	15.497	-0.726	-0.726	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.041	0.020	20.291	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.836	-0.884	17.706	0.694	0.694	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.085	-0.049	18.946	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.030	0.015	22.412	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.002	0.014	25.312	0.020	0.020	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.035	0.015	26.863	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.940	0.963	27.870	-0.245	-0.245	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.044	0.010	27.664	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.053	-0.035	28.822	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.002	0.001	24.845	0.005	0.005	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.769	-0.868	28.577	0.100	0.100	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.055	0.015	30.877	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.853	0.912	31.175	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.001	-0.010	30.894	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.036	-0.020	35.296	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.035	0.031	37.805	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.899	-0.950	40.642	0.075	0.075	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.028	0.026	40.060	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.005	-0.009	42.110	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.030	0.000	42.062	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.044	-0.025	41.016	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.912	0.949	39.347	-0.171	-0.171	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.757	-0.845	43.491	0.115	0.115	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.053	-0.025	38.373	0.009	0.009	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.044	0.027	39.751	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.016	-0.015	38.516	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.018	-0.005	34.476	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.009	-0.002	33.112	0.009	0.009	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.026	0.007	29.988	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.039	0.026	32.141	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.014	0.011	31.405	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.000	-0.017	32.099	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.033	-0.016	34.526	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.068	-0.020	35.361	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.005	0.015	36.886	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.957	0.979	40.122	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.050	-0.028	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.039	0.038	41.622	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.041	-0.042	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.878	0.958	41.000	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.035	0.025	42.985	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.953	0.964	45.332	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.009	0.005	48.586	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.005	-0.002	50.075	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.010	0.010	48.757	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.870	0.922	49.566	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.003	-0.005	44.564	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.023	0.014	42.334	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.040	-0.036	40.512	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.028	0.012	36.998	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.001	0.000	36.142	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.006	0.023	32.209	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.029	0.006	32.285	0.012	0.012	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.964	-0.984	28.558	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.012	0.010	31.038	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.044	-0.023	32.957	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.013	-0.007	34.604	0.008	0.008	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.022	-0.010	36.798	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.000	-0.010	39.506	0.009	0.009	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.003	-0.002	42.147	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.768	-0.851	44.728	0.021	0.021	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.039	0.014	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.096	-0.041	47.954	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.042	0.039	46.569	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.034	-0.032	46.814	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.036	-0.028	42.932	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.006	0.011	46.224	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.009	0.017	41.008	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.026	-0.006	39.723	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.047	0.020	35.702	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.047	-0.043	32.886	0.009	0.009	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.027	0.008	34.487	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.055	-0.037	36.888	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.022	0.007	38.213	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.935	0.962	41.089	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.035	0.013	42.822	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.954	0.978	45.345	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	178	MET	0	0.013	0.004	44.715	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.047	0.009	47.995	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.027	-0.008	48.402	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.007	0.004	50.978	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.031	-0.002	43.278	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.026	-0.027	44.805	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.006	0.009	40.002	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.039	-0.016	38.530	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.092	0.046	36.541	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.033	-0.006	33.034	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.009	0.011	36.111	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.742	-0.872	35.440	0.062	0.062	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.018	-0.036	36.178	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.897	-0.939	38.015	0.039	0.039	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.066	-0.034	40.142	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	ASN	0	0.002	0.023	39.286	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.030	-0.027	39.088	0.008	0.008	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.000	0.013	33.362	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.005	-0.022	35.166	0.011	0.011	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.000	0.006	27.786	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.035	-0.013	29.086	0.003	0.003	0.000	0.000	0.000	0.000

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