FMO DATABASE

FMODB ID: MMGYZ

Calculation Name: 1F6F-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F6F

Chain ID: A

ChEMBL ID:

UniProt ID: P16038

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2023734.426946
FMO2-HF: Nuclear repulsion	1948038.140344
FMO2-HF: Total energy	-75696.286602
FMO2-MP2: Total energy	-75916.459854

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:ALA )

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

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.
-0.87	0.755	-0.003	-0.894	-0.729	0.001

Interaction energy analysis for fragmet #1(A:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	3	HIS	0	0.017	0.009	3.511	-1.990	-0.365	-0.003	-0.894	-0.729	0.001
4	A	4	PRO	0	-0.001	-0.005	6.250	0.417	0.417	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.043	0.011	9.830	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.098	0.017	12.663	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	14	CYS	0	-0.011	0.008	9.703	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.959	1.001	9.906	0.317	0.317	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.066	-0.064	12.588	0.112	0.112	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.047	0.013	14.360	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.014	0.013	14.992	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.067	0.029	13.047	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.912	0.971	11.695	0.233	0.233	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.022	0.003	11.915	0.032	0.032	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.027	-0.001	14.566	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.043	0.021	16.010	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.075	0.026	19.038	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.046	0.024	22.472	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.015	0.001	18.309	0.013	0.013	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.034	-0.013	19.557	0.016	0.016	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.088	0.032	22.189	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.888	-0.936	23.402	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.956	0.957	16.232	0.074	0.074	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.041	0.038	24.223	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.021	-0.025	27.019	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.057	-0.024	26.230	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.054	0.036	26.081	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.026	0.000	28.922	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.033	-0.019	31.825	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.037	-0.013	31.058	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.051	0.013	32.052	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.013	0.003	34.803	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.896	0.959	35.809	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.051	0.025	34.060	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.023	0.011	38.211	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.026	0.014	40.668	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.929	-0.962	39.180	0.023	0.023	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.083	-0.044	39.153	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.007	0.001	44.131	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.020	0.018	45.813	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.891	0.950	44.786	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.021	-0.006	48.318	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.774	-0.923	50.054	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.989	-0.976	51.784	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.057	-0.057	51.046	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.105	-0.029	51.596	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	NME	0	-0.024	0.021	54.280	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	ACE	0	0.029	0.006	58.359	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	VAL	0	-0.025	-0.024	56.346	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	ILE	0	-0.013	0.006	50.344	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	ASN	0	-0.026	-0.024	52.489	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	175	CYS	0	-0.109	-0.053	46.224	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.084	0.044	43.464	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.058	-0.038	42.793	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.079	-0.031	45.895	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	64	SER	0	0.019	0.013	47.903	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	65	ILE	0	0.004	0.017	41.852	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.006	-0.012	45.773	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.034	-0.016	43.051	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	68	PRO	0	0.014	0.038	42.855	0.001	0.001	0.000	0.000	0.000	0.000
61	A	69	ASN	0	0.061	0.015	44.954	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.025	0.018	47.455	0.001	0.001	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.996	0.977	44.441	0.022	0.022	0.000	0.000	0.000	0.000
64	A	72	ALA	0	-0.002	0.000	45.245	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.864	-0.935	46.349	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	74	ALA	0	-0.002	0.011	42.063	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	75	ILE	0	-0.058	-0.042	41.241	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	76	ASN	0	0.024	0.002	41.669	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.053	-0.005	40.652	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.851	-0.931	38.778	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.834	-0.928	33.618	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.951	0.990	35.004	0.063	0.063	0.000	0.000	0.000	0.000
73	A	81	ILE	0	0.027	0.007	36.347	0.001	0.001	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.017	-0.002	36.365	0.003	0.003	0.000	0.000	0.000	0.000
75	A	83	PHE	0	0.023	-0.002	29.737	0.002	0.002	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.916	0.973	34.321	0.048	0.048	0.000	0.000	0.000	0.000
77	A	85	LEU	0	0.013	0.010	36.718	0.003	0.003	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.032	-0.014	32.955	0.003	0.003	0.000	0.000	0.000	0.000
79	A	87	ILE	0	0.007	0.001	31.109	0.003	0.003	0.000	0.000	0.000	0.000
80	A	88	SER	0	0.022	0.013	34.485	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.020	0.000	37.930	0.003	0.003	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.027	-0.020	31.927	0.003	0.003	0.000	0.000	0.000	0.000
83	A	91	HIS	0	0.013	0.012	32.204	0.006	0.006	0.000	0.000	0.000	0.000
84	A	92	SER	0	-0.026	-0.022	36.536	0.002	0.002	0.000	0.000	0.000	0.000
85	A	93	TRP	0	-0.070	-0.055	38.378	0.003	0.003	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.873	-0.939	35.516	0.006	0.006	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.852	-0.945	37.965	0.001	0.001	0.000	0.000	0.000	0.000
88	A	96	PRO	0	0.008	0.006	41.261	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.011	-0.005	37.683	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	HIS	0	-0.001	0.004	39.617	0.004	0.004	0.000	0.000	0.000	0.000
91	A	99	HIS	0	-0.020	-0.010	40.891	0.002	0.002	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.014	0.002	43.296	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.012	-0.017	39.250	0.002	0.002	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.026	-0.006	42.575	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	GLU	-1	-0.822	-0.886	44.637	0.014	0.014	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.021	-0.013	44.428	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.007	0.036	43.467	0.002	0.002	0.000	0.000	0.000	0.000
98	A	106	ASN	0	0.072	0.087	45.391	0.002	0.002	0.000	0.000	0.000	0.000
99	A	107	SER	0	0.027	-0.031	47.760	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.845	0.915	44.189	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.025	0.021	48.831	0.000	0.000	0.000	0.000	0.000	0.000
102	A	110	THR	0	-0.050	-0.033	49.946	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.017	-0.040	45.092	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	PRO	0	-0.003	-0.001	45.108	0.002	0.002	0.000	0.000	0.000	0.000
105	A	113	ALA	0	-0.005	-0.009	42.910	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.030	0.006	42.067	0.001	0.001	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.025	0.018	41.177	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.004	0.009	37.453	0.001	0.001	0.000	0.000	0.000	0.000
109	A	117	LYS	1	0.883	0.930	37.419	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.037	0.018	37.637	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	119	GLN	0	0.000	-0.007	35.875	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.813	-0.903	31.535	0.041	0.041	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.028	-0.011	32.973	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.887	0.966	34.218	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.959	-0.981	30.165	0.025	0.025	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.886	0.937	27.002	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.003	0.008	29.930	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.987	0.987	29.552	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.019	0.006	24.660	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.039	-0.028	26.228	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	129	VAL	0	-0.005	-0.006	28.135	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.881	-0.923	23.155	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	131	GLY	0	-0.013	-0.009	23.883	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.037	-0.039	24.890	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.904	-0.950	26.924	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.039	-0.012	20.881	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	135	ILE	0	-0.069	-0.042	24.099	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	136	GLN	0	0.037	0.016	25.444	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.936	0.967	25.422	0.067	0.067	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.818	0.917	18.404	0.178	0.178	0.000	0.000	0.000	0.000
131	A	139	ILE	0	-0.020	-0.020	24.752	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	140	HIS	0	-0.059	-0.039	27.861	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	141	PRO	0	-0.011	-0.004	26.857	0.005	0.005	0.000	0.000	0.000	0.000
134	A	142	GLY	0	-0.029	-0.012	29.007	0.004	0.004	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.859	-0.918	31.344	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.902	0.937	32.577	0.050	0.050	0.000	0.000	0.000	0.000
137	A	145	ASN	0	-0.002	-0.021	32.365	0.002	0.002	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.902	-0.948	36.103	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	147	PRO	0	-0.040	-0.006	39.328	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	TYR	0	0.008	0.001	37.744	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.031	-0.010	42.005	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	VAL	0	0.067	0.029	43.814	0.001	0.001	0.000	0.000	0.000	0.000
143	A	151	TRP	0	-0.025	-0.010	46.136	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	SER	0	0.036	-0.001	48.245	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.902	-0.957	50.884	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	GLN	0	0.023	0.030	45.869	0.002	0.002	0.000	0.000	0.000	0.000
147	A	155	SER	0	0.039	0.022	49.882	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	SER	0	-0.046	-0.045	51.979	0.001	0.001	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.034	-0.021	47.271	0.001	0.001	0.000	0.000	0.000	0.000
150	A	158	THR	0	-0.015	-0.009	50.254	0.001	0.001	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.079	-0.027	52.798	0.000	0.000	0.000	0.000	0.000	0.000
152	A	160	GLN	0	0.018	-0.003	56.458	0.001	0.001	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.902	-0.933	58.942	0.006	0.006	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.844	-0.958	58.535	0.010	0.010	0.000	0.000	0.000	0.000
155	A	163	ASN	0	-0.023	-0.007	58.192	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	VAL	0	-0.008	-0.007	57.216	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	ARG	1	0.888	0.940	51.507	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.924	0.955	53.726	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.017	0.003	54.070	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	ALA	0	0.007	0.018	51.885	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.028	-0.004	46.801	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	TYR	0	-0.003	0.021	49.269	0.000	0.000	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.877	0.933	50.194	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.012	0.016	44.588	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.034	0.004	43.863	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.037	0.021	45.350	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	LEU	0	0.044	0.039	39.983	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.002	0.003	41.401	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.951	0.966	42.425	0.006	0.006	0.000	0.000	0.000	0.000
170	A	179	ASP	-1	-0.751	-0.872	40.611	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.013	0.001	37.938	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	181	SER	0	-0.015	-0.006	37.799	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.899	0.945	39.664	0.013	0.013	0.000	0.000	0.000	0.000
174	A	183	ILE	0	0.028	0.024	34.280	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	184	TYR	0	0.025	0.009	33.250	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	185	THR	0	-0.046	-0.040	35.411	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	186	TYR	0	0.006	-0.011	36.804	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.019	0.014	30.111	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.896	0.962	32.372	0.015	0.015	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.018	0.002	34.158	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	190	LEU	0	0.013	0.009	31.943	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.911	0.983	27.924	0.038	0.038	0.000	0.000	0.000	0.000
183	A	197	CYS	0	-0.125	-0.086	29.760	0.001	0.001	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.859	0.942	33.530	0.047	0.047	0.000	0.000	0.000	0.000
185	A	194	LEU	0	-0.008	-0.005	29.713	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.091	-0.032	26.184	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	196	SER	0	0.023	0.023	27.995	0.003	0.003	0.000	0.000	0.000	0.000
188	A	0	NME	0	0.024	0.017	31.715	-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:1:ALA )