FMO DATABASE

FMODB ID: R8NN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1885790.91477
FMO2-HF: Nuclear repulsion	1814832.788845
FMO2-HF: Total energy	-70958.125925
FMO2-MP2: Total energy	-71165.145357

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.
-1.521	0.584	0.018	-0.89	-1.234	0.002

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 : 0.021 / q_NPA : -0.002

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	0.007	-0.010	3.356	0.284	1.745	0.003	-0.663	-0.801	0.001
4	A	8	ARG	1	0.789	0.894	4.285	-0.399	-0.149	-0.001	-0.053	-0.196	0.000
5	A	9	GLU	-1	-0.792	-0.868	5.852	-0.445	-0.445	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.862	0.912	7.690	1.159	1.159	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.054	-0.029	7.982	0.091	0.091	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.020	0.020	10.042	0.004	0.004	0.000	0.000	0.000	0.000
9	A	13	HIS	0	0.033	0.042	11.674	0.047	0.047	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.033	0.022	13.576	0.031	0.031	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.000	-0.005	14.652	0.011	0.011	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.003	-0.002	15.230	0.008	0.008	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.826	0.896	17.516	0.035	0.035	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.042	-0.019	18.977	0.005	0.005	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.015	-0.022	19.722	0.007	0.007	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.020	0.020	21.529	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.046	-0.013	23.739	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	22	GLN	0	-0.049	-0.038	23.701	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.072	0.051	25.517	0.003	0.003	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.053	-0.036	21.828	0.013	0.013	0.000	0.000	0.000	0.000
21	A	25	HIS	0	-0.019	-0.016	24.580	0.014	0.014	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.004	0.000	26.710	0.008	0.008	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.022	0.019	20.484	0.003	0.003	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.021	0.014	22.502	0.011	0.011	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.028	-0.008	17.656	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	ASN	0	0.004	-0.009	17.681	0.030	0.030	0.000	0.000	0.000	0.000
27	A	31	GLN	0	0.003	0.010	19.030	0.010	0.010	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.060	0.031	14.366	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.045	-0.012	13.680	0.004	0.004	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.851	0.930	14.759	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.802	-0.895	16.963	0.001	0.001	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.025	-0.012	11.611	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.002	0.010	11.939	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.005	0.007	8.458	0.021	0.021	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.030	0.010	7.716	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.962	0.974	9.752	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.029	0.001	8.223	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.005	0.003	9.285	0.105	0.105	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.014	-0.007	11.695	0.014	0.014	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.055	-0.018	5.998	-0.185	-0.185	0.000	0.000	0.000	0.000
41	A	45	HIS	0	0.017	-0.003	3.636	-1.862	-1.468	0.016	-0.174	-0.237	0.001
42	A	46	PHE	0	0.022	0.013	8.418	-0.190	-0.190	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.030	0.026	11.031	0.028	0.028	0.000	0.000	0.000	0.000
44	A	48	PRO	0	0.001	-0.033	14.206	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	49	ASN	0	-0.042	-0.003	17.435	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.009	0.006	16.922	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.815	0.891	17.385	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.798	-0.870	19.373	0.077	0.077	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.814	-0.906	14.099	0.295	0.295	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.012	-0.012	12.851	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.025	0.016	15.520	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.007	0.006	17.527	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.817	-0.883	11.669	0.028	0.028	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.023	0.004	15.273	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.010	0.015	16.450	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.002	-0.014	16.521	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.145	-0.113	11.806	0.020	0.020	0.000	0.000	0.000	0.000
58	A	62	THR	0	0.015	-0.011	15.962	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.016	-0.003	19.193	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.946	0.984	13.624	0.153	0.153	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.004	0.009	15.913	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.001	-0.004	19.782	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.821	-0.896	22.705	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	68	HIS	0	-0.001	-0.003	17.967	0.011	0.011	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.005	0.000	22.768	0.002	0.002	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.012	0.021	25.466	0.006	0.006	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.021	-0.002	26.014	0.006	0.006	0.000	0.000	0.000	0.000
68	A	72	GLN	0	0.013	-0.005	25.962	0.003	0.003	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.040	-0.039	27.988	0.003	0.003	0.000	0.000	0.000	0.000
70	A	74	MET	0	-0.065	-0.019	30.868	0.007	0.007	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.846	-0.915	28.716	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.881	-0.906	31.610	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.018	-0.042	33.906	0.003	0.003	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.001	-0.002	37.132	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.803	-0.889	39.731	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.022	0.006	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	VAL	0	-0.013	0.006	38.642	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.876	-0.914	39.350	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.030	0.019	35.180	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.012	-0.013	35.036	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.009	-0.009	36.072	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	LEU	0	-0.041	-0.005	34.692	0.000	0.000	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.014	0.008	28.089	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.007	0.011	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.905	0.947	34.822	0.040	0.040	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.821	0.897	29.857	0.075	0.075	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.052	-0.020	29.705	0.000	0.000	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.027	0.002	31.597	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.092	-0.062	31.548	0.001	0.001	0.000	0.000	0.000	0.000
90	A	94	GLN	0	0.018	0.009	28.795	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.019	-0.001	30.922	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.848	-0.885	34.112	-0.044	-0.044	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.003	-0.009	32.967	0.003	0.003	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.004	-0.023	32.508	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.981	-0.977	28.447	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.027	-0.015	27.936	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.051	-0.008	28.230	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.845	0.942	24.324	0.059	0.059	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.040	0.005	26.286	0.003	0.003	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.032	-0.012	27.522	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	105	PRO	0	-0.047	-0.024	24.323	0.004	0.004	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.008	0.001	23.203	0.002	0.002	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.026	0.011	25.563	0.008	0.008	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.027	0.020	27.204	0.004	0.004	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.092	0.041	22.345	0.005	0.005	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.008	0.009	26.547	0.006	0.006	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.037	-0.032	28.502	0.003	0.003	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.817	-0.896	27.664	0.033	0.033	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.077	-0.074	25.952	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.015	0.006	29.336	0.003	0.003	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.019	-0.004	31.662	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.053	-0.023	29.192	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.011	-0.036	25.358	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.728	-0.824	27.783	0.029	0.029	0.000	0.000	0.000	0.000
115	A	119	PRO	0	-0.029	-0.001	23.348	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.030	0.018	21.706	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.851	0.912	24.747	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	122	THR	0	0.002	-0.019	26.164	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.062	-0.036	20.476	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	124	CYS	0	-0.008	-0.001	23.767	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	125	MET	0	-0.030	0.001	25.663	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.919	0.948	21.519	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.004	0.040	21.803	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	128	PHE	0	0.025	0.024	24.715	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.852	0.904	28.304	0.009	0.009	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.056	-0.035	24.727	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	131	TRP	0	0.003	-0.026	23.639	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.755	-0.838	28.187	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.038	0.017	29.048	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.044	-0.005	27.345	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.013	-0.004	30.313	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.007	0.008	33.725	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.774	0.872	26.293	0.063	0.063	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.890	0.955	33.811	0.052	0.052	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.034	-0.017	35.516	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.017	-0.005	35.779	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.962	-0.984	33.521	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.068	-0.048	38.312	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.021	-0.001	41.297	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.050	-0.022	41.384	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.025	0.005	42.069	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.891	-0.969	37.324	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.966	-0.978	39.545	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.883	-0.940	41.276	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.017	0.016	38.012	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.021	-0.025	35.160	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.052	-0.021	37.309	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.003	-0.006	39.646	0.000	0.000	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.052	0.028	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.084	-0.064	34.953	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.003	0.020	36.113	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.004	0.001	34.601	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	ASN	0	-0.040	-0.035	31.032	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.053	-0.034	33.677	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.014	-0.009	35.815	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.020	0.018	32.196	0.000	0.000	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.748	-0.899	28.975	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.026	0.004	33.034	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.040	0.001	36.492	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.016	0.005	29.876	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.035	-0.006	33.211	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.018	0.016	35.047	0.002	0.002	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.010	-0.014	35.281	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.002	0.006	31.000	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.078	-0.044	34.615	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.073	-0.053	37.730	0.003	0.003	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.818	0.915	35.448	0.012	0.012	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.758	-0.854	37.314	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.860	0.913	36.557	0.042	0.042	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.027	-0.041	38.313	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.038	-0.014	39.145	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.016	0.015	34.094	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.026	-0.015	38.373	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.041	0.031	40.748	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	ILE	0	-0.003	-0.002	38.427	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.025	-0.013	39.323	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.928	-0.974	40.932	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.053	-0.025	43.509	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	ILE	0	0.014	0.010	39.861	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.016	-0.003	42.712	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.017	0.010	45.603	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.063	-0.015	42.914	0.002	0.002	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.025	0.011	40.497	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.865	0.933	43.936	0.017	0.017	0.000	0.000	0.000	0.000

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