FMO DATABASE

FMODB ID: 5JVGZ

Calculation Name: 2GZQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZQ

Chain ID: A

ChEMBL ID:

UniProt ID: A5K000

Base Structure: X-ray

Registration Date: 2023-09-23

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2260460.313445
FMO2-HF: Nuclear repulsion	2183526.350214
FMO2-HF: Total energy	-76933.963231
FMO2-MP2: Total energy	-77156.467732

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-7.984	-3.925	1.244	-2.637	-2.667	-0.004

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.004

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	4	PRO	0	0.022	0.003	3.369	-2.651	-0.586	0.071	-1.330	-0.806	0.001
4	A	5	PRO	0	-0.083	-0.043	5.743	-0.329	-0.329	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.040	0.026	6.625	0.375	0.375	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.067	0.022	9.158	0.200	0.200	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.833	-0.910	11.452	-0.333	-0.333	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.777	-0.860	6.348	-1.419	-1.419	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.002	-0.008	9.964	0.173	0.173	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.838	0.910	12.496	0.466	0.466	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.766	0.881	9.257	0.332	0.332	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.867	-0.922	11.755	0.055	0.055	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.850	0.912	14.729	0.151	0.151	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.004	0.002	12.143	0.038	0.038	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.025	0.051	14.968	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.015	-0.024	17.618	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.055	-0.035	19.161	0.027	0.027	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.016	-0.006	16.752	0.032	0.032	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.025	0.010	13.234	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.009	-0.005	18.802	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.810	-0.878	20.539	-0.326	-0.326	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.808	-0.903	17.432	-0.407	-0.407	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.058	-0.024	17.351	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.022	-0.013	14.274	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.836	-0.916	14.446	-0.824	-0.824	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.080	-0.040	10.267	0.049	0.049	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.049	0.021	10.649	-0.246	-0.246	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.043	-0.012	10.156	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.870	-0.939	3.391	-6.418	-5.398	0.017	-0.685	-0.351	-0.005
30	A	31	MET	0	-0.045	-0.026	5.970	0.637	0.637	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.032	-0.020	6.672	0.051	0.051	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.019	-0.001	7.492	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.039	0.021	10.602	0.155	0.155	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.019	-0.013	13.035	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.810	0.901	15.723	-0.358	-0.358	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.048	0.033	15.600	0.069	0.069	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.060	0.034	14.763	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.769	0.886	14.651	-0.381	-0.381	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.815	-0.889	9.606	1.194	1.194	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.045	-0.011	9.392	0.080	0.080	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.023	0.003	4.235	0.533	0.703	0.000	-0.023	-0.148	0.000
42	A	43	HIS	1	0.871	0.925	2.561	3.059	3.863	1.156	-0.599	-1.362	0.000
43	A	44	GLY	0	0.012	0.015	6.159	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.015	-0.019	9.105	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.001	-0.005	10.784	-0.151	-0.151	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.005	0.004	12.876	0.052	0.052	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.808	-0.879	16.142	0.237	0.237	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.033	0.014	19.507	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.029	0.030	21.815	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.048	0.016	21.149	0.036	0.036	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.009	-0.017	18.021	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.015	0.002	20.504	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.045	-0.030	21.979	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.050	0.039	19.464	0.022	0.022	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.029	-0.012	14.953	0.022	0.022	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.947	0.987	17.129	-0.264	-0.264	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.017	-0.015	14.407	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.004	0.011	11.621	0.074	0.074	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.800	0.885	10.107	-0.217	-0.217	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.033	0.019	9.487	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.007	-0.030	8.311	0.047	0.047	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.858	-0.906	10.105	-0.797	-0.797	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.867	-0.934	13.877	-0.187	-0.187	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.054	-0.002	17.031	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.030	-0.003	18.687	0.033	0.033	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.910	-0.955	21.636	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.885	-0.940	25.223	-0.162	-0.162	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.051	-0.014	22.307	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.072	-0.013	21.359	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.011	-0.026	14.413	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.007	-0.003	18.927	0.046	0.046	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.023	-0.009	14.383	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.018	0.007	17.306	0.045	0.045	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.032	-0.005	16.617	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.010	-0.002	17.658	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.784	-0.883	18.244	0.042	0.042	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.051	0.046	17.727	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.778	-0.865	19.373	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.007	0.029	22.438	0.021	0.021	0.000	0.000	0.000	0.000
80	A	81	PRO	0	0.009	0.005	25.306	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.076	-0.067	25.818	0.017	0.017	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.900	0.952	17.503	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.921	0.954	24.005	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.967	0.995	27.385	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.032	0.040	24.724	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.833	-0.936	26.693	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.056	-0.050	28.359	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.813	0.917	22.439	0.096	0.096	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.780	-0.899	21.755	-0.140	-0.140	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.034	-0.032	23.629	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.008	0.010	22.359	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.056	-0.043	20.688	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.034	-0.023	16.358	0.021	0.021	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.026	0.014	21.023	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.034	-0.005	19.676	0.017	0.017	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.024	-0.007	20.961	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.071	0.001	22.251	0.021	0.021	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.043	-0.012	17.083	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.872	0.926	20.370	0.193	0.193	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.033	0.015	18.755	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.930	0.966	12.060	0.362	0.362	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.865	-0.909	13.962	0.123	0.123	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.003	0.031	15.709	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.018	-0.005	16.766	0.041	0.041	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.905	0.933	19.411	-0.118	-0.118	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.006	-0.002	19.048	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.025	-0.002	20.050	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.731	-0.866	22.102	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.933	0.960	24.012	0.060	0.060	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.035	-0.014	23.451	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	CYS	0	-0.078	-0.023	22.308	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.055	0.029	24.865	0.015	0.015	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.038	-0.026	24.833	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.007	0.014	25.312	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.025	0.009	25.242	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.030	0.020	24.774	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.005	-0.018	18.876	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.003	0.016	23.819	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.018	0.015	22.475	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.029	0.010	19.752	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.040	0.028	22.490	0.012	0.012	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.010	0.022	20.570	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.945	0.965	25.242	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.970	0.983	27.500	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.017	-0.001	27.791	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.052	-0.014	26.076	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.045	0.027	24.057	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.007	-0.004	17.957	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	HIS	1	0.782	0.866	19.394	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.806	0.871	15.138	0.136	0.136	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.049	-0.010	15.993	-0.048	-0.048	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.018	-0.016	13.324	0.026	0.026	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.023	-0.021	11.986	0.062	0.062	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.009	0.001	12.495	-0.099	-0.099	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.017	0.013	12.027	0.074	0.074	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.044	0.013	14.757	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.019	0.000	17.635	0.027	0.027	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.032	0.009	20.009	0.011	0.011	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.896	0.945	23.621	0.155	0.155	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.800	-0.912	26.343	-0.124	-0.124	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.834	-0.919	27.478	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.026	0.005	28.953	0.017	0.017	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.767	0.914	25.647	0.119	0.119	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.008	-0.001	27.058	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.081	-0.044	29.787	0.017	0.017	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.020	0.022	26.047	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.067	0.034	29.110	0.016	0.016	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.027	-0.007	29.479	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.076	-0.048	25.984	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.037	0.016	29.287	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.042	0.030	30.808	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.060	-0.061	30.058	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.947	0.969	32.123	0.041	0.041	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.037	0.023	33.862	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.782	-0.865	30.661	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.019	-0.003	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.051	-0.020	36.095	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.026	0.010	30.543	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.014	-0.006	31.565	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.780	0.855	25.519	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.022	-0.005	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.911	0.968	27.802	0.047	0.047	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.019	0.002	21.641	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.046	0.020	26.922	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.012	-0.001	30.196	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	CYS	0	-0.008	0.039	28.592	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.032	-0.018	28.348	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.006	-0.019	23.018	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.040	0.017	20.078	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.001	-0.025	19.636	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.029	-0.014	21.826	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.021	0.002	24.424	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.008	-0.005	19.114	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.010	-0.006	23.425	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.063	-0.021	25.570	0.009	0.009	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.078	-0.061	26.287	0.025	0.025	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.879	-0.924	26.599	-0.190	-0.190	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.096	-0.021	21.773	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.874	0.939	16.925	0.573	0.573	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.000	-0.004	14.922	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.004	0.001	14.061	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.065	0.043	10.588	-0.184	-0.184	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.008	-0.023	9.358	0.241	0.241	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.003	-0.019	6.711	-0.276	-0.276	0.000	0.000	0.000	0.000
185	A	186	TRP	0	0.004	0.018	7.216	0.163	0.163	0.000	0.000	0.000	0.000
186	A	187	CYS	0	-0.025	0.018	9.378	0.157	0.157	0.000	0.000	0.000	0.000
187	A	188	GLN	0	0.024	0.004	11.990	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	189	MET	0	-0.004	0.018	15.090	0.043	0.043	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.953	0.949	18.246	-0.215	-0.215	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.902	0.954	21.906	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.889	0.927	22.051	-0.307	-0.307	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)