FMO DATABASE

FMODB ID: 6YLLZ

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	OptH
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	-1881143.190409
FMO2-HF: Nuclear repulsion	1810186.738684
FMO2-HF: Total energy	-70956.451725
FMO2-MP2: Total energy	-71163.677463

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.
-5.24	-2.222	0.051	-1.485	-1.586	0.004

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 : -0.001 / q_NPA : -0.008

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	-0.003	-0.016	3.344	-3.282	-0.817	0.033	-1.329	-1.170	0.004
4	A	8	ARG	1	0.965	0.997	3.770	-0.205	0.011	-0.001	-0.034	-0.182	0.000
5	A	9	GLU	-1	-0.807	-0.871	5.673	-0.549	-0.549	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.951	0.985	7.605	0.081	0.081	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.026	0.012	7.580	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.030	0.015	9.821	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	13	HIS	0	0.013	0.033	11.551	0.042	0.042	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.006	-0.008	13.144	0.018	0.018	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.015	-0.014	14.283	0.000	0.000	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.020	-0.023	15.279	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.905	0.960	17.441	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.036	-0.017	18.229	0.003	0.003	0.000	0.000	0.000	0.000
15	A	19	SER	0	-0.003	0.004	19.736	0.000	0.000	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.020	0.017	21.662	0.000	0.000	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.038	-0.023	23.464	0.001	0.001	0.000	0.000	0.000	0.000
18	A	22	GLN	0	-0.045	-0.044	23.266	0.009	0.009	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.083	0.050	25.038	0.001	0.001	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.024	-0.023	21.778	0.007	0.007	0.000	0.000	0.000	0.000
21	A	25	HIS	0	-0.022	-0.026	24.280	0.009	0.009	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.008	0.013	26.441	0.007	0.007	0.000	0.000	0.000	0.000
23	A	27	THR	0	0.017	0.011	20.184	0.012	0.012	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.013	-0.006	21.916	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.048	-0.009	16.917	0.008	0.008	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.004	-0.009	17.027	0.037	0.037	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.027	0.002	18.466	0.021	0.021	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.049	0.031	13.919	0.015	0.015	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.044	-0.018	13.241	0.032	0.032	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.925	0.955	14.534	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.850	-0.941	17.024	0.108	0.108	0.000	0.000	0.000	0.000
32	A	36	SER	0	-0.014	0.012	11.534	0.036	0.036	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.028	-0.003	12.431	0.011	0.011	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.022	-0.013	8.093	0.161	0.161	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.009	0.006	8.134	-0.205	-0.205	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.936	0.948	9.195	-0.177	-0.177	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.080	0.039	7.363	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.025	-0.015	8.261	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.049	-0.002	10.784	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.061	-0.008	5.133	0.034	0.034	0.000	0.000	0.000	0.000
41	A	45	HIS	0	0.011	-0.023	3.225	-0.721	-0.384	0.019	-0.122	-0.234	0.000
42	A	46	PHE	0	-0.065	-0.014	8.130	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	47	PHE	0	0.097	0.042	11.020	0.041	0.041	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.016	0.005	13.388	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	ASN	0	-0.013	0.026	16.095	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.026	-0.033	16.874	0.010	0.010	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.834	0.909	17.175	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.803	-0.873	18.859	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.815	-0.912	15.051	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.025	-0.013	12.717	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.007	-0.008	15.471	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.011	0.014	18.456	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.914	-0.965	13.302	-0.274	-0.274	0.000	0.000	0.000	0.000
54	A	58	ALA	0	-0.019	-0.011	15.723	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.017	0.006	16.600	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	60	THR	0	0.029	0.019	16.582	0.002	0.002	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.135	-0.116	11.719	0.020	0.020	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.001	-0.012	16.250	0.002	0.002	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.012	-0.007	19.376	0.007	0.007	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.959	0.989	13.505	0.356	0.356	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.010	0.011	16.695	0.006	0.006	0.000	0.000	0.000	0.000
62	A	66	VAL	0	-0.017	-0.009	19.997	0.010	0.010	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.923	-0.952	22.360	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	68	HIS	0	0.011	-0.012	17.636	0.019	0.019	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.039	-0.012	22.945	0.009	0.009	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.011	0.007	25.450	0.007	0.007	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.050	0.018	25.734	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.026	-0.043	25.775	0.005	0.005	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.023	-0.028	27.733	0.009	0.009	0.000	0.000	0.000	0.000
70	A	74	MET	0	-0.051	-0.014	30.758	0.008	0.008	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.885	-0.936	29.222	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.938	-0.945	31.290	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.023	-0.037	34.146	0.004	0.004	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.005	-0.001	37.180	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.831	-0.923	39.468	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.016	0.012	38.368	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.005	0.013	38.689	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.844	-0.900	39.719	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.003	0.002	35.179	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.024	-0.020	35.237	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.050	-0.032	35.983	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.008	0.021	34.785	0.002	0.002	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.000	0.009	28.163	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.029	0.014	32.560	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.944	0.978	34.930	0.035	0.035	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.873	0.948	29.097	0.072	0.072	0.000	0.000	0.000	0.000
87	A	91	THR	0	-0.109	-0.058	30.053	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.062	0.018	31.517	0.003	0.003	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.118	-0.065	32.124	0.004	0.004	0.000	0.000	0.000	0.000
90	A	94	GLN	0	0.043	0.021	29.532	0.003	0.003	0.000	0.000	0.000	0.000
91	A	95	PHE	0	-0.013	-0.029	31.189	0.004	0.004	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.977	-0.969	34.059	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	97	ASN	0	0.053	0.034	32.966	0.005	0.005	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.002	-0.041	32.514	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-1.007	-0.997	28.642	0.019	0.019	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.031	-0.011	27.969	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.057	0.003	28.377	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.870	0.962	25.246	0.062	0.062	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.025	0.000	26.279	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.000	0.012	27.850	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	105	PRO	0	-0.057	-0.040	24.136	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.022	0.013	23.447	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.059	0.028	25.599	0.004	0.004	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.011	0.025	27.390	0.003	0.003	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.049	0.018	22.181	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.022	0.001	26.562	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.036	-0.021	28.564	0.002	0.002	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.850	-0.917	27.809	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.080	-0.072	25.787	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.037	0.030	29.180	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.019	-0.015	31.546	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.074	-0.016	28.985	0.003	0.003	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.013	-0.034	25.470	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.693	-0.823	28.403	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	119	PRO	0	-0.033	0.017	24.026	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.050	0.015	21.938	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	121	ARG	1	0.828	0.907	24.962	0.039	0.039	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.030	-0.056	26.298	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.035	-0.020	20.835	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	124	CYS	0	-0.001	0.014	24.213	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	MET	0	-0.030	0.001	26.042	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.929	0.951	22.508	0.124	0.124	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.012	0.034	22.196	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	128	PHE	0	0.039	0.055	24.930	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.939	0.974	28.412	0.063	0.063	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.057	-0.058	24.914	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	TRP	0	0.007	-0.018	23.829	0.003	0.003	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.864	-0.946	28.218	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.008	0.000	29.109	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.043	-0.003	27.057	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.011	-0.005	30.249	0.003	0.003	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.023	0.012	33.628	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.913	0.950	27.124	0.105	0.105	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.884	0.957	34.078	0.065	0.065	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.018	-0.009	35.559	0.003	0.003	0.000	0.000	0.000	0.000
136	A	140	MET	0	-0.043	-0.023	36.086	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.994	-0.986	34.143	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.053	-0.039	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.026	-0.005	41.471	0.003	0.003	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.036	-0.015	41.361	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.036	0.021	42.110	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.915	-0.975	37.823	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.964	-0.985	39.782	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.876	-0.951	41.305	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.001	0.019	38.135	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ASN	0	0.040	0.000	35.867	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.051	-0.029	37.359	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.004	-0.001	39.632	0.001	0.001	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.034	0.026	35.501	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.051	-0.006	35.162	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.002	0.003	36.302	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.021	0.006	35.108	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	ASN	0	-0.043	-0.026	31.079	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	SER	0	-0.079	-0.044	34.104	0.003	0.003	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.016	-0.017	36.391	0.002	0.002	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.019	0.013	32.322	0.003	0.003	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.809	-0.920	30.083	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.003	-0.007	33.836	0.003	0.003	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.042	-0.003	37.134	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.014	-0.003	30.456	0.003	0.003	0.000	0.000	0.000	0.000
161	A	165	MET	0	-0.039	-0.004	33.963	0.005	0.005	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.013	-0.004	35.617	0.003	0.003	0.000	0.000	0.000	0.000
163	A	167	SER	0	-0.014	-0.012	35.882	0.003	0.003	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.017	-0.010	31.586	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.098	-0.044	35.112	0.004	0.004	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.035	-0.023	37.962	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.906	0.962	34.713	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.782	-0.877	37.604	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.968	0.974	36.909	0.021	0.021	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.036	-0.028	38.529	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.036	-0.015	39.658	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.021	0.014	34.572	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.041	-0.017	38.790	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.040	0.031	40.964	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	ILE	0	0.005	0.011	38.636	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.022	-0.018	39.456	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.974	-0.994	40.970	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.030	-0.018	43.826	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.005	0.008	40.180	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.001	-0.001	43.035	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	VAL	0	0.004	0.019	45.821	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.045	-0.008	43.047	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.020	-0.001	40.736	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.888	0.936	44.148	0.029	0.029	0.000	0.000	0.000	0.000

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