FMO DATABASE

FMODB ID: ZVRRN

Calculation Name: 1SGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SGM

Chain ID: A

ChEMBL ID:

UniProt ID: P42105

Base Structure: X-ray

Registration Date: 2023-09-20

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1881627.320891
FMO2-HF: Nuclear repulsion	1810669.746906
FMO2-HF: Total energy	-70957.573985
FMO2-MP2: Total energy	-71164.690783

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:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-5.582	-2.814	0.038	-1.325	-1.481	0.003

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.010

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	7	SER	0	0.006	-0.014	3.190	-1.430	0.884	0.034	-1.188	-1.160	0.003
4	A	8	ARG	1	0.856	0.929	4.337	-2.200	-1.977	-0.001	-0.051	-0.171	0.000
5	A	9	GLU	-1	-0.793	-0.876	5.973	-0.544	-0.544	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.872	0.923	7.841	0.341	0.341	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.054	-0.020	8.046	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.018	0.017	10.413	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	13	HIS	0	0.033	0.045	11.840	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.030	0.011	13.560	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.010	-0.010	14.850	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.011	-0.011	15.418	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.836	0.906	17.480	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.036	-0.017	18.915	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.022	-0.015	20.015	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.003	0.009	21.562	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.035	-0.021	23.947	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	22	GLN	0	-0.043	-0.041	23.783	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.080	0.053	25.662	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.044	-0.041	22.721	0.025	0.025	0.000	0.000	0.000	0.000
21	A	25	HIS	0	-0.012	-0.013	25.055	0.020	0.020	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.001	0.008	27.192	0.006	0.006	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.035	0.029	20.889	0.004	0.004	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.000	0.008	22.615	0.010	0.010	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.046	-0.008	17.759	0.008	0.008	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.008	-0.013	17.681	0.057	0.057	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.022	-0.008	18.924	0.016	0.016	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.056	0.032	14.569	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.037	-0.018	13.517	0.034	0.034	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.928	0.960	14.693	-0.147	-0.147	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.816	-0.897	17.192	0.121	0.121	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.035	0.005	11.828	0.022	0.022	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.000	0.011	12.338	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.028	-0.010	8.236	0.027	0.027	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.020	0.007	7.614	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.932	0.940	9.240	-0.196	-0.196	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.083	0.045	7.994	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.030	-0.012	8.922	0.086	0.086	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.052	0.001	11.584	0.021	0.021	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.045	-0.005	5.712	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	45	HIS	0	0.011	-0.020	3.684	-1.135	-0.904	0.005	-0.086	-0.150	0.000
42	A	46	PHE	0	-0.043	-0.009	8.928	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.074	0.031	10.690	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.039	-0.019	13.990	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	49	ASN	0	0.045	0.061	16.892	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.038	-0.032	17.737	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.809	0.879	18.130	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.806	-0.866	19.771	0.160	0.160	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.853	-0.933	15.136	0.394	0.394	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.023	-0.011	13.492	0.005	0.005	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.004	-0.005	16.284	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.022	0.019	18.111	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.815	-0.897	12.454	0.272	0.272	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.001	-0.005	15.673	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.015	0.013	16.785	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	60	THR	0	0.012	0.002	16.809	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.128	-0.102	11.682	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.003	-0.020	16.205	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.014	-0.009	19.329	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.945	0.986	13.512	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	65	ILE	0	0.001	0.013	16.314	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.009	-0.006	19.961	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.865	-0.926	22.581	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	68	HIS	0	0.017	-0.007	17.856	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.021	-0.001	22.880	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.001	0.027	25.420	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.033	0.009	25.706	0.003	0.003	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.019	-0.029	25.718	0.001	0.001	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.038	-0.051	27.712	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	MET	0	-0.058	-0.013	30.734	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.857	-0.920	29.001	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.888	-0.912	31.507	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.022	-0.046	34.128	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.012	0.000	37.161	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.809	-0.909	39.452	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.022	0.015	38.346	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	VAL	0	-0.004	0.010	38.662	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.880	-0.916	39.522	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.005	0.003	35.188	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.016	-0.016	35.208	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.009	-0.012	35.950	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.001	0.017	34.770	0.002	0.002	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.009	0.010	28.153	0.000	0.000	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.011	0.004	32.524	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.904	0.949	34.891	0.014	0.014	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.820	0.904	29.309	0.035	0.035	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.074	-0.028	29.573	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.050	0.014	31.476	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.088	-0.055	32.148	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	GLN	0	0.018	0.013	29.450	0.003	0.003	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.011	-0.020	31.189	0.003	0.003	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.868	-0.902	34.226	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.011	-0.007	33.014	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.026	-0.016	32.514	0.002	0.002	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.995	-0.989	28.737	0.010	0.010	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.033	-0.013	27.969	0.001	0.001	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.065	-0.006	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.892	0.969	24.777	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.030	0.005	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.005	0.012	28.098	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	105	PRO	0	-0.062	-0.051	23.875	0.007	0.007	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.028	0.017	23.256	0.012	0.012	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.064	0.039	25.571	0.007	0.007	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.037	0.012	27.825	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.085	0.037	22.782	0.004	0.004	0.000	0.000	0.000	0.000
106	A	110	ALA	0	-0.007	-0.001	26.992	0.004	0.004	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.041	-0.034	28.811	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.821	-0.899	28.459	0.101	0.101	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.080	-0.078	26.437	0.002	0.002	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.035	0.031	29.767	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.018	-0.016	31.929	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.073	-0.019	30.013	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.002	-0.042	26.139	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.716	-0.821	28.842	0.068	0.068	0.000	0.000	0.000	0.000
115	A	119	PRO	0	-0.029	-0.003	24.308	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.031	0.015	22.480	0.001	0.001	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.847	0.910	25.282	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.014	-0.027	26.231	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.046	-0.028	20.841	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	124	CYS	0	-0.003	0.005	24.169	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	MET	0	-0.031	-0.001	25.995	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.930	0.956	22.333	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.004	0.031	22.003	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	128	PHE	0	0.039	0.040	24.890	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.834	0.905	28.371	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.049	-0.040	24.788	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	TRP	0	0.004	-0.021	23.709	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.757	-0.852	28.183	0.018	0.018	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.020	0.003	29.088	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.040	-0.001	27.223	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.003	-0.009	30.222	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.012	0.006	33.599	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.848	0.920	26.579	0.021	0.021	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.890	0.957	34.045	0.026	0.026	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.029	-0.016	35.538	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.039	-0.020	35.988	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.976	-0.981	33.751	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.068	-0.049	38.612	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.026	-0.002	41.454	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.051	-0.020	41.349	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.034	0.018	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.899	-0.970	37.666	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.968	-0.987	39.756	0.007	0.007	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.865	-0.943	41.274	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.005	0.019	38.151	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	ASN	0	0.017	-0.008	35.550	0.000	0.000	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.055	-0.020	37.326	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.005	0.000	39.595	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.039	0.029	35.467	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.095	-0.061	35.125	0.002	0.002	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.010	0.015	36.263	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.019	0.011	34.957	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	ASN	0	-0.040	-0.027	31.348	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.074	-0.046	34.063	0.003	0.003	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.009	-0.014	36.347	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.016	0.012	32.334	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.797	-0.921	29.782	0.040	0.040	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.014	0.000	33.788	0.003	0.003	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.045	-0.002	37.086	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.010	0.009	30.358	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.032	0.000	33.854	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.012	0.001	35.708	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.010	-0.018	35.771	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.025	-0.010	31.709	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.112	-0.059	35.311	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.032	-0.020	38.300	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.901	0.960	34.912	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.785	-0.875	37.739	0.007	0.007	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.853	0.914	36.699	0.005	0.005	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.035	-0.044	38.513	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.025	-0.007	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.021	0.014	34.422	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.039	-0.016	38.744	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.030	0.032	40.923	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	ILE	0	-0.004	0.002	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.015	-0.010	39.367	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.945	-0.984	40.931	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.047	-0.024	43.786	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	ILE	0	0.000	-0.001	39.991	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.001	0.004	43.000	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.007	0.009	45.789	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.039	-0.015	43.112	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.024	-0.002	40.669	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.910	0.959	44.116	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)