FMO DATABASE

FMODB ID: 14ZYZ

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1895958.940744
FMO2-HF: Nuclear repulsion	1821136.221913
FMO2-HF: Total energy	-74822.718831
FMO2-MP2: Total energy	-75040.583164

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.
-9.311	-5.252	1.088	-2.02	-3.129	0.011

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 : 0.009 / q_NPA : -0.006

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	0.029	0.014	3.393	1.499	3.437	0.067	-0.687	-1.318	0.004
4	A	4	ASN	0	0.046	0.012	2.370	-3.975	-2.207	1.019	-1.182	-1.606	0.007
5	A	5	ALA	0	0.053	0.049	3.745	-1.256	-0.903	0.002	-0.151	-0.205	0.000
6	A	6	GLN	0	0.007	0.002	5.497	0.865	0.865	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.014	-0.009	7.587	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.016	-0.005	6.834	-0.142	-0.142	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.006	0.010	9.245	-0.114	-0.114	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.026	0.007	11.418	0.066	0.066	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.002	-0.032	12.106	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.007	-0.011	12.488	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.027	-0.014	14.994	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.878	0.936	16.992	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.060	-0.022	16.194	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.076	0.047	19.367	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.027	-0.001	20.761	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.059	-0.033	21.932	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.031	-0.057	18.367	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.809	-0.863	19.004	0.101	0.101	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.867	-0.897	15.355	0.322	0.322	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.010	-0.012	12.562	0.068	0.068	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.017	0.013	8.127	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.058	-0.032	8.335	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.003	0.003	6.567	1.109	1.109	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.003	0.000	6.441	-1.099	-1.099	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.884	0.927	8.155	-1.283	-1.283	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.002	0.013	10.880	-0.202	-0.202	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.010	0.005	10.826	0.246	0.246	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.064	0.023	7.715	-0.191	-0.191	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.010	0.000	9.728	-0.189	-0.189	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	0.001	12.321	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.003	0.008	7.649	0.043	0.043	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.040	-0.027	12.259	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.010	-0.023	12.181	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.052	-0.016	12.645	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.863	-0.925	8.605	-2.864	-2.864	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.017	-0.008	8.932	-0.329	-0.329	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.019	0.001	11.087	0.173	0.173	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.015	0.007	14.087	0.040	0.040	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.016	0.003	10.209	0.158	0.158	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.004	-0.007	16.177	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.004	0.008	18.604	0.078	0.078	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.010	0.000	20.122	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.001	-0.007	21.759	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.034	-0.025	23.716	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.004	0.019	23.702	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.824	0.902	20.290	-0.538	-0.538	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.034	0.024	20.391	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.057	0.024	17.250	0.034	0.034	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.034	0.017	16.940	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.007	0.000	15.855	0.199	0.199	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.010	0.014	15.651	-0.139	-0.139	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.040	0.017	15.950	0.160	0.160	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.005	0.002	13.191	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.031	-0.021	16.223	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.014	0.032	14.037	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.954	0.961	15.993	0.031	0.031	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.026	0.011	17.758	0.015	0.015	0.000	0.000	0.000	0.000
60	A	61	ASN	0	0.005	0.007	21.480	0.050	0.050	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.782	-0.839	16.717	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.905	0.939	19.310	-0.133	-0.133	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.819	0.897	15.503	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.025	0.008	17.606	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.033	0.034	11.035	0.022	0.022	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.004	-0.009	13.949	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.027	0.008	10.530	0.284	0.284	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.072	-0.053	11.250	-0.207	-0.207	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.019	0.023	11.196	0.230	0.230	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.001	0.007	12.432	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.048	0.015	13.923	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.054	-0.042	16.659	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.048	0.038	19.425	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.046	-0.016	22.507	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.015	0.004	26.262	0.010	0.010	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.002	0.000	28.270	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.014	-0.002	31.804	0.014	0.014	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.003	0.002	33.597	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.029	-0.016	36.940	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.006	0.000	38.844	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.005	-0.012	42.087	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.040	0.001	40.656	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.031	0.025	44.476	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.857	0.885	46.419	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.023	-0.001	46.897	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.010	0.003	46.836	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.889	0.930	45.085	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.001	0.015	38.367	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.027	-0.024	42.092	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.044	0.008	40.441	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.017	0.023	41.516	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.005	-0.011	42.074	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.006	0.003	37.045	0.009	0.009	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.014	0.010	34.433	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.002	0.005	30.193	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.910	0.959	27.933	-0.197	-0.197	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.893	0.907	21.225	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.037	-0.029	24.075	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.870	0.900	15.103	-0.680	-0.680	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.050	0.015	20.215	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.835	-0.884	17.708	0.636	0.636	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.062	-0.039	18.972	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.037	0.012	22.495	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.009	0.022	25.360	0.020	0.020	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.031	0.003	27.200	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.939	0.963	28.071	-0.222	-0.222	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.028	0.010	27.778	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.053	-0.023	29.022	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.003	-0.004	25.165	0.008	0.008	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.774	-0.862	28.807	0.071	0.071	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.068	0.014	31.202	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.866	0.910	31.690	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.023	0.005	30.825	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.011	-0.011	35.391	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.014	0.011	38.046	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.897	-0.945	40.684	0.061	0.061	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.002	0.016	40.253	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.002	-0.006	42.288	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.033	-0.004	42.263	0.008	0.008	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.058	-0.033	41.161	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.906	0.945	39.188	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.746	-0.825	43.874	0.103	0.103	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.051	-0.027	38.390	0.009	0.009	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.041	0.018	39.505	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.024	-0.009	38.204	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.007	0.014	34.339	0.006	0.006	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.004	0.004	32.957	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.015	-0.002	29.877	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.026	0.022	32.071	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.002	-0.016	31.531	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.025	0.000	32.405	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.045	-0.022	34.310	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.076	-0.025	35.181	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.020	0.022	36.946	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.952	0.979	40.377	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.023	-0.020	36.936	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.047	0.038	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.027	-0.036	43.214	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.835	0.924	41.041	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.050	0.041	43.307	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.933	0.958	45.526	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.041	0.016	48.578	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.020	-0.006	50.178	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.026	0.012	48.888	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.863	0.915	49.917	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.006	-0.007	45.051	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.037	0.031	42.620	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.029	-0.022	40.988	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.019	0.006	37.437	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.001	0.007	36.549	0.007	0.007	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.001	0.014	32.678	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.047	0.011	32.172	0.013	0.013	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.968	-0.980	28.827	-0.120	-0.120	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.021	0.016	31.235	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	PHE	0	-0.039	-0.015	33.059	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.012	-0.027	34.746	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.004	0.006	37.151	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.015	-0.013	40.032	0.009	0.009	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.007	0.000	42.353	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.751	-0.841	45.163	0.011	0.011	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.045	0.013	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	GLN	0	-0.087	-0.039	48.381	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.043	0.030	46.767	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.051	-0.035	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.043	-0.028	42.912	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.008	0.010	46.451	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.004	0.013	41.148	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.032	-0.007	39.872	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.020	0.015	35.893	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.025	-0.021	33.059	0.010	0.010	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.045	-0.004	34.656	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.060	-0.039	37.273	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.039	0.019	38.513	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.948	0.969	41.377	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.011	0.003	43.238	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.950	0.984	45.790	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	178	MET	0	0.021	0.011	44.552	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.022	-0.025	48.286	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.023	-0.004	48.493	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.003	0.003	51.487	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.012	-0.003	43.723	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.024	-0.016	45.334	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.004	0.010	40.568	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.055	-0.031	39.120	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.092	0.045	36.850	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	THR	0	-0.037	-0.011	32.967	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.014	0.013	36.209	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.722	-0.846	36.164	0.039	0.039	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.040	-0.068	36.770	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.884	-0.906	38.386	0.023	0.023	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.023	-0.019	40.720	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.040	-0.015	39.376	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.038	-0.026	39.507	0.008	0.008	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.006	0.012	33.852	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.002	-0.010	35.140	0.011	0.011	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.006	0.010	28.164	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.048	-0.031	29.535	0.005	0.005	0.000	0.000	0.000	0.000

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