FMO DATABASE

FMODB ID: XR128

Calculation Name: 1SG4-A-Xray13

Preferred Name:

Target Type:

Ligand Name: octanoyl-coenzyme a

ligand 3-letter code: CO8

PDB ID: 1SG4

Chain ID: A

ChEMBL ID:

UniProt ID: P42126

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3220696.51648
FMO2-HF: Nuclear repulsion	3124163.203461
FMO2-HF: Total energy	-96533.313019
FMO2-MP2: Total energy	-96812.837276

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:ACE)

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

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.
6.721	-2.167	22.432	-7.612	-5.933	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.026

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	GLN	0	0.008	0.005	3.725	0.584	1.733	-0.023	-0.403	-0.723	-0.002
4	A	4	ARG	1	0.778	0.886	5.126	0.165	0.165	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.020	-0.013	2.786	0.167	0.604	0.191	-0.222	-0.407	0.000
6	A	6	LEU	0	0.004	0.022	4.851	-0.857	-1.021	-0.001	-0.013	0.178	0.000
7	A	7	VAL	0	0.004	-0.004	5.577	0.266	0.266	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.907	-0.970	8.298	-0.416	-0.416	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.023	-0.005	11.474	0.083	0.083	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.839	-0.927	13.592	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.015	-0.019	16.525	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.055	-0.015	17.626	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.006	0.008	19.938	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.026	0.020	18.125	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.018	-0.020	16.227	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.037	0.015	11.279	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.022	0.000	12.460	0.066	0.066	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.011	0.001	6.722	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.908	0.942	8.882	0.414	0.414	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.038	-0.012	8.268	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.942	0.970	8.242	0.231	0.231	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.023	0.011	9.100	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.062	0.004	10.787	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.113	0.035	14.503	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.001	-0.004	15.890	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.047	0.029	11.910	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.003	0.031	12.926	0.052	0.052	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.057	0.031	11.126	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.088	0.092	10.253	0.053	0.053	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.020	-0.022	10.365	0.114	0.114	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.862	-0.910	5.996	0.442	0.442	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.037	0.022	5.573	0.671	0.671	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.013	-0.020	5.949	0.439	0.439	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.039	-0.026	5.323	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.837	-0.930	2.050	3.747	-0.183	9.158	-3.688	-1.540	-0.014
36	A	36	LEU	0	0.019	0.000	2.376	4.805	0.683	4.548	1.255	-1.682	-0.024
37	A	37	VAL	0	0.012	0.018	4.729	-0.353	-0.380	-0.001	-0.008	0.037	0.000
38	A	38	ILE	0	-0.016	-0.002	2.774	-1.017	-0.638	0.373	-0.308	-0.444	0.000
39	A	39	SER	0	-0.032	-0.011	1.822	-2.905	-5.579	8.181	-4.167	-1.340	-0.017
40	A	40	LEU	0	-0.013	-0.004	3.993	-0.532	-0.506	0.007	-0.047	0.014	0.000
41	A	41	GLU	-1	-0.887	-0.949	7.154	0.520	0.520	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.887	0.938	3.967	0.844	0.882	-0.001	-0.011	-0.026	0.000
43	A	43	LEU	0	-0.025	-0.011	8.107	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.854	-0.910	10.058	0.292	0.292	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.074	-0.045	10.906	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.872	-0.921	11.902	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.965	0.956	13.699	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.073	-0.017	15.882	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.082	-0.030	13.174	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.843	0.896	15.591	0.044	0.044	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.001	0.011	16.575	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.011	-0.022	10.545	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.004	0.012	13.814	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.007	0.000	10.695	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.019	-0.029	11.965	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.006	-0.007	11.977	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.874	-0.939	11.726	-0.302	-0.302	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.780	0.868	13.659	0.047	0.047	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.031	0.023	16.780	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.010	0.010	19.278	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.056	-0.037	17.096	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.036	0.013	14.771	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.053	-0.021	13.465	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.017	-0.018	15.354	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.040	0.001	15.935	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.024	-0.002	15.800	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.815	-0.863	14.859	0.187	0.187	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.061	0.013	16.906	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.015	-0.047	16.781	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.788	-0.863	13.196	0.365	0.365	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.033	-0.017	17.365	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	CYS	0	0.015	0.034	20.688	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.007	0.021	22.842	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.812	0.915	16.165	-0.215	-0.215	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.035	0.011	21.013	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.091	0.030	21.961	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.034	-0.022	20.603	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.047	-0.027	14.566	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.042	0.023	17.735	0.033	0.033	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	0.017	19.161	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.023	-0.024	16.100	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.013	-0.062	13.237	0.042	0.042	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.049	0.023	15.151	0.048	0.048	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.946	0.959	14.829	-0.371	-0.371	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.041	0.015	11.196	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.007	-0.006	12.388	0.063	0.063	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.065	-0.037	14.569	0.018	0.018	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.850	-0.918	11.503	0.464	0.464	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.033	0.026	8.915	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	TRP	0	-0.002	-0.006	11.833	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.037	-0.031	15.313	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.877	0.943	11.282	-0.530	-0.530	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.048	0.022	10.708	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.040	-0.003	13.852	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.081	-0.064	16.893	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.018	0.022	13.567	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.004	-0.014	15.845	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.003	0.018	12.025	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.058	-0.028	16.474	0.016	0.016	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.006	0.006	12.821	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.029	0.016	16.049	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.003	-0.035	15.949	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.012	0.006	16.434	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.023	-0.005	17.272	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.029	0.010	16.537	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.049	0.000	19.469	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.025	0.000	20.310	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.028	-0.014	19.052	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.057	0.042	19.557	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.089	0.039	20.040	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.014	-0.012	17.169	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.053	0.023	15.714	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.053	-0.029	16.714	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.035	-0.004	13.898	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.027	0.013	12.063	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.031	14.806	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.040	-0.037	17.623	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.057	-0.024	15.844	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.030	0.029	15.644	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.831	-0.918	17.798	0.088	0.088	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.048	-0.027	20.036	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.849	0.929	19.999	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.023	0.021	21.113	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.049	-0.016	21.494	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.053	0.017	23.006	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.972	-0.979	24.745	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.026	0.039	26.034	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.038	0.006	27.680	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.878	0.913	26.490	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.128	-0.093	22.976	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	CYS	0	0.006	0.029	24.831	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.014	0.007	21.601	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.000	-0.007	23.401	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.043	-0.012	22.060	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.081	0.031	24.222	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.797	-0.924	23.237	0.130	0.130	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.011	-0.005	26.554	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.079	-0.025	28.749	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.052	-0.023	25.086	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.032	0.001	28.967	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.063	-0.031	24.443	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.016	-0.008	27.712	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.005	0.016	24.663	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.028	0.015	21.317	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.015	-0.001	24.545	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	TRP	0	0.057	0.020	18.147	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.004	0.025	19.718	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.910	0.950	22.807	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.836	-0.931	25.731	0.104	0.104	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.017	-0.011	20.897	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.018	0.017	24.126	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.881	-0.934	25.937	0.066	0.066	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.107	-0.077	25.392	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.070	-0.029	24.817	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.009	0.017	27.183	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.026	0.023	30.273	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	HIS	1	0.858	0.914	32.508	-0.061	-0.061	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.936	0.958	34.434	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.048	0.023	32.924	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.062	0.040	30.305	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.946	-0.974	31.549	0.056	0.056	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.957	0.975	34.325	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.002	-0.006	29.644	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.022	0.011	26.972	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.030	-0.015	30.469	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.034	-0.020	33.699	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.020	0.031	29.344	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.084	-0.055	29.474	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.037	-0.009	24.834	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.011	-0.017	27.768	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.078	0.040	27.772	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.071	0.031	27.284	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.017	0.012	29.178	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.884	-0.962	32.204	0.025	0.025	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.035	-0.015	27.175	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.002	-0.009	29.314	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.031	-0.003	30.487	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.109	-0.060	29.887	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.057	0.037	30.034	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.068	-0.032	24.555	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.068	-0.044	23.415	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.810	-0.901	24.586	0.045	0.045	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.007	-0.005	26.126	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.016	0.020	26.139	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.073	-0.026	25.741	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.110	0.061	27.487	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.765	-0.866	23.547	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.920	-0.969	24.398	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.027	-0.025	25.966	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.002	0.016	20.304	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.013	-0.020	17.202	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.038	0.023	21.039	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.018	-0.014	24.088	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.013	19.225	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.002	0.003	19.659	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.008	-0.016	21.992	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.022	0.018	22.613	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.005	-0.011	17.374	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.008	0.010	21.636	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.055	-0.028	24.329	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	TRP	0	0.013	0.008	22.505	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.066	-0.024	19.724	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.001	0.017	23.197	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.042	-0.003	26.205	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.008	-0.016	26.128	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.760	-0.852	21.723	0.029	0.029	0.000	0.000	0.000	0.000
207	A	207	HIS	0	0.079	0.037	24.299	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.014	0.005	25.756	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.884	0.935	19.948	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.030	-0.017	20.651	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.016	-0.014	23.477	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.043	-0.023	26.474	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.858	0.934	17.978	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.048	0.022	23.377	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.110	-0.070	24.502	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.001	0.002	26.193	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.849	0.932	19.179	-0.128	-0.128	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.954	0.997	24.538	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.003	-0.006	25.685	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.021	0.010	23.743	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.060	0.031	21.471	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.007	-0.002	23.042	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.886	0.967	25.605	-0.103	-0.103	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.031	0.029	19.533	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.014	-0.024	20.862	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.067	-0.049	23.183	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.039	-0.010	25.895	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.828	0.931	15.489	-0.354	-0.354	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.842	-0.930	23.181	0.197	0.197	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.012	-0.007	24.657	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.811	-0.893	22.479	0.193	0.193	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.004	0.002	20.374	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.022	0.000	23.075	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.011	0.012	26.422	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.024	0.018	20.874	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.013	-0.012	23.292	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.052	-0.020	25.200	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.000	-0.008	26.252	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.007	-0.003	23.561	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.002	0.010	26.248	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.860	0.956	27.802	-0.097	-0.097	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.786	-0.891	30.563	0.080	0.080	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.018	-0.026	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.062	-0.025	27.856	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.036	0.010	24.957	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.925	0.965	28.945	-0.061	-0.061	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.025	-0.040	30.822	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.031	0.014	24.021	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.107	-0.080	26.878	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.119	-0.039	29.447	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	NME	0	-0.007	0.018	28.266	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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