FMO DATABASE

FMODB ID: J3699

Calculation Name: 2IKS-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IKS

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACP1

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3904595.488169
FMO2-HF: Nuclear repulsion	3794161.923233
FMO2-HF: Total energy	-110433.564936
FMO2-MP2: Total energy	-110758.715003

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:58:ACE )

Summations of interaction energy for fragment #1(A:58: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.
-0.308	1.066	-0.002	-0.682	-0.69	-0.002

Interaction energy analysis for fragmet #1(A:58:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.021

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	60	ARG	1	0.770	0.875	3.774	0.416	1.790	-0.002	-0.682	-0.690	-0.002
4	A	61	THR	0	0.011	-0.003	5.804	0.400	0.400	0.000	0.000	0.000	0.000
5	A	62	ARG	1	0.809	0.912	7.505	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	63	SER	0	-0.011	-0.016	10.102	0.064	0.064	0.000	0.000	0.000	0.000
7	A	64	ILE	0	0.013	0.016	13.150	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	65	GLY	0	0.020	0.011	15.869	0.026	0.026	0.000	0.000	0.000	0.000
9	A	66	LEU	0	-0.033	-0.017	18.964	0.006	0.006	0.000	0.000	0.000	0.000
10	A	67	VAL	0	0.032	0.011	22.378	0.005	0.005	0.000	0.000	0.000	0.000
11	A	68	ILE	0	0.001	-0.007	25.288	0.003	0.003	0.000	0.000	0.000	0.000
12	A	69	PRO	0	0.012	0.010	28.609	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	70	ASP	-1	-0.729	-0.842	32.099	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	71	LEU	0	-0.053	-0.047	28.386	0.000	0.000	0.000	0.000	0.000	0.000
15	A	72	GLU	-1	-0.938	-0.979	32.522	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	73	ASN	0	-0.011	-0.011	35.325	0.006	0.006	0.000	0.000	0.000	0.000
17	A	74	THR	0	0.028	-0.004	34.964	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	75	SER	0	-0.026	-0.014	34.680	0.002	0.002	0.000	0.000	0.000	0.000
19	A	76	TYR	0	0.021	-0.025	30.213	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	77	THR	0	0.042	0.034	30.283	0.000	0.000	0.000	0.000	0.000	0.000
21	A	78	ARG	1	0.919	0.962	30.551	0.010	0.010	0.000	0.000	0.000	0.000
22	A	79	ILE	0	-0.009	-0.009	27.064	0.004	0.004	0.000	0.000	0.000	0.000
23	A	80	ALA	0	0.064	0.042	26.120	0.000	0.000	0.000	0.000	0.000	0.000
24	A	81	ASN	0	-0.039	-0.017	25.741	0.004	0.004	0.000	0.000	0.000	0.000
25	A	82	TYR	0	-0.055	-0.043	26.382	0.006	0.006	0.000	0.000	0.000	0.000
26	A	83	LEU	0	0.043	0.017	21.971	0.006	0.006	0.000	0.000	0.000	0.000
27	A	84	GLU	-1	-0.893	-0.935	21.610	0.015	0.015	0.000	0.000	0.000	0.000
28	A	85	ARG	1	0.966	0.985	21.480	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	86	GLN	0	-0.057	-0.040	21.665	0.008	0.008	0.000	0.000	0.000	0.000
30	A	87	ALA	0	0.054	0.022	17.466	0.011	0.011	0.000	0.000	0.000	0.000
31	A	88	ARG	1	0.893	0.950	16.927	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	89	GLN	0	-0.070	-0.044	17.865	0.017	0.017	0.000	0.000	0.000	0.000
33	A	90	ARG	1	0.913	0.980	15.404	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	91	GLY	0	-0.012	-0.001	13.449	0.028	0.028	0.000	0.000	0.000	0.000
35	A	92	TYR	0	-0.014	0.003	10.033	0.053	0.053	0.000	0.000	0.000	0.000
36	A	93	GLN	0	-0.021	-0.002	14.260	0.026	0.026	0.000	0.000	0.000	0.000
37	A	94	LEU	0	0.022	0.008	16.182	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	95	LEU	0	-0.018	-0.011	16.522	0.011	0.011	0.000	0.000	0.000	0.000
39	A	96	ILE	0	-0.004	0.001	20.051	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	97	ALA	0	-0.014	-0.007	23.630	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	98	CYS	0	-0.030	-0.016	25.475	0.001	0.001	0.000	0.000	0.000	0.000
42	A	99	SER	0	0.059	0.020	29.067	0.000	0.000	0.000	0.000	0.000	0.000
43	A	100	GLU	-1	-0.924	-0.969	30.710	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	101	ASP	-1	-0.860	-0.917	33.095	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	102	GLN	0	-0.011	0.008	33.907	0.001	0.001	0.000	0.000	0.000	0.000
46	A	103	PRO	0	0.057	0.024	32.742	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	104	ASP	-1	-0.900	-0.955	31.712	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	105	ASN	0	0.014	0.004	31.177	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	106	GLU	-1	-0.717	-0.822	28.017	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	107	MET	0	-0.029	0.001	27.017	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	108	ARG	1	0.944	0.986	26.195	0.069	0.069	0.000	0.000	0.000	0.000
52	A	109	CYS	0	-0.073	-0.045	25.239	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	110	ILE	0	-0.009	0.002	21.854	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	111	GLU	-1	-0.905	-0.960	21.333	-0.156	-0.156	0.000	0.000	0.000	0.000
55	A	112	HIS	0	-0.005	-0.009	21.040	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	113	LEU	0	-0.042	-0.023	18.769	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	114	LEU	0	-0.001	0.007	16.839	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	115	GLN	0	-0.035	-0.019	16.143	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	116	ARG	1	0.862	0.936	16.117	0.125	0.125	0.000	0.000	0.000	0.000
60	A	117	GLN	0	-0.036	-0.008	10.739	-0.123	-0.123	0.000	0.000	0.000	0.000
61	A	118	VAL	0	-0.013	0.023	11.802	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	119	ASP	-1	-0.752	-0.895	9.080	-0.599	-0.599	0.000	0.000	0.000	0.000
63	A	120	ALA	0	0.015	0.002	11.748	0.003	0.003	0.000	0.000	0.000	0.000
64	A	121	ILE	0	-0.036	-0.013	15.216	0.016	0.016	0.000	0.000	0.000	0.000
65	A	122	ILE	0	-0.004	0.015	18.878	0.008	0.008	0.000	0.000	0.000	0.000
66	A	123	VAL	0	-0.004	-0.007	21.721	0.002	0.002	0.000	0.000	0.000	0.000
67	A	124	SER	0	-0.030	-0.033	25.061	0.005	0.005	0.000	0.000	0.000	0.000
68	A	125	THR	0	-0.028	-0.026	28.669	0.002	0.002	0.000	0.000	0.000	0.000
69	A	126	SER	0	-0.023	-0.022	30.127	0.006	0.006	0.000	0.000	0.000	0.000
70	A	127	LEU	0	-0.057	-0.028	30.139	0.003	0.003	0.000	0.000	0.000	0.000
71	A	128	PRO	0	0.018	0.008	33.554	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	PRO	0	0.012	0.001	31.877	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.930	-0.974	30.963	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	131	HIS	0	0.033	0.038	31.362	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	132	PRO	0	0.039	-0.015	30.429	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	133	PHE	0	-0.013	0.000	25.312	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	134	TYR	0	0.011	-0.046	24.267	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	135	GLN	0	-0.046	-0.027	25.185	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	136	ARG	1	0.925	0.986	19.886	0.214	0.214	0.000	0.000	0.000	0.000
80	A	137	TRP	0	-0.022	-0.023	18.924	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	138	ALA	0	-0.001	0.014	21.764	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	139	ASN	0	-0.065	-0.048	22.530	0.009	0.009	0.000	0.000	0.000	0.000
83	A	140	ASP	-1	-0.859	-0.925	17.399	-0.310	-0.310	0.000	0.000	0.000	0.000
84	A	141	PRO	0	-0.038	-0.030	13.677	0.021	0.021	0.000	0.000	0.000	0.000
85	A	142	PHE	0	-0.049	-0.006	13.647	0.004	0.004	0.000	0.000	0.000	0.000
86	A	143	PRO	0	0.006	0.004	13.893	0.049	0.049	0.000	0.000	0.000	0.000
87	A	144	ILE	0	0.016	0.016	17.060	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	145	VAL	0	-0.045	-0.028	19.504	0.012	0.012	0.000	0.000	0.000	0.000
89	A	146	ALA	0	0.016	0.015	22.141	0.002	0.002	0.000	0.000	0.000	0.000
90	A	147	LEU	0	0.007	-0.010	25.792	0.008	0.008	0.000	0.000	0.000	0.000
91	A	148	ASP	-1	-0.892	-0.896	27.520	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	149	ARG	1	0.758	0.849	30.776	0.058	0.058	0.000	0.000	0.000	0.000
93	A	150	ALA	0	-0.026	-0.033	30.110	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	151	LEU	0	0.056	0.034	25.531	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	152	ASP	-1	-0.789	-0.881	28.977	-0.075	-0.075	0.000	0.000	0.000	0.000
96	A	153	ARG	1	0.935	0.951	28.777	0.044	0.044	0.000	0.000	0.000	0.000
97	A	154	GLU	-1	-0.972	-0.980	29.796	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	155	HIS	0	-0.058	-0.032	25.663	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	156	PHE	0	-0.009	0.008	22.662	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	157	THR	0	-0.005	0.002	23.398	0.013	0.013	0.000	0.000	0.000	0.000
101	A	158	SER	0	0.006	0.021	24.994	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	159	VAL	0	-0.031	-0.009	25.830	0.007	0.007	0.000	0.000	0.000	0.000
103	A	160	VAL	0	0.011	0.002	28.546	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	161	GLY	0	0.051	0.027	32.138	0.004	0.004	0.000	0.000	0.000	0.000
105	A	162	ALA	0	-0.021	-0.013	35.541	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	163	ASP	-1	-0.823	-0.913	38.168	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	164	GLN	0	0.021	0.015	40.488	0.000	0.000	0.000	0.000	0.000	0.000
108	A	165	ASP	-1	-0.847	-0.933	41.653	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	166	ASP	-1	-0.822	-0.908	39.514	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	167	ALA	0	-0.031	-0.016	43.056	0.001	0.001	0.000	0.000	0.000	0.000
111	A	168	GLU	-1	-0.910	-0.948	45.812	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	169	MET	0	-0.017	-0.002	42.319	0.001	0.001	0.000	0.000	0.000	0.000
113	A	170	LEU	0	-0.059	-0.021	46.088	0.001	0.001	0.000	0.000	0.000	0.000
114	A	171	ALA	0	-0.023	-0.004	48.240	0.001	0.001	0.000	0.000	0.000	0.000
115	A	172	GLU	-1	-0.893	-0.955	49.923	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	173	GLU	-1	-0.907	-0.958	50.117	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	174	LEU	0	-0.023	-0.021	52.514	0.001	0.001	0.000	0.000	0.000	0.000
118	A	175	ARG	1	0.903	0.960	54.287	0.008	0.008	0.000	0.000	0.000	0.000
119	A	176	LYS	1	0.792	0.896	53.827	0.006	0.006	0.000	0.000	0.000	0.000
120	A	177	PHE	0	-0.031	-0.009	55.026	0.001	0.001	0.000	0.000	0.000	0.000
121	A	178	PRO	0	-0.019	-0.013	59.767	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	ALA	0	0.034	0.012	61.087	0.000	0.000	0.000	0.000	0.000	0.000
123	A	180	GLU	-1	-0.932	-0.956	63.113	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	181	THR	0	-0.068	-0.016	61.638	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	182	VAL	0	0.026	0.011	57.199	0.000	0.000	0.000	0.000	0.000	0.000
126	A	183	LEU	0	-0.019	-0.003	55.403	0.000	0.000	0.000	0.000	0.000	0.000
127	A	184	TYR	0	0.017	0.009	48.160	0.000	0.000	0.000	0.000	0.000	0.000
128	A	185	LEU	0	0.005	-0.002	50.297	0.000	0.000	0.000	0.000	0.000	0.000
129	A	186	GLY	0	-0.019	-0.025	47.955	0.000	0.000	0.000	0.000	0.000	0.000
130	A	187	ALA	0	0.013	-0.005	45.160	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	LEU	0	-0.017	0.000	42.133	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	PRO	0	0.043	0.023	45.038	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	190	GLU	-1	-0.892	-0.947	44.416	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	191	LEU	0	-0.019	0.004	39.933	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	192	SER	0	0.031	-0.001	39.428	0.002	0.002	0.000	0.000	0.000	0.000
136	A	193	VAL	0	0.006	0.009	38.595	0.002	0.002	0.000	0.000	0.000	0.000
137	A	194	SER	0	0.034	0.017	40.637	0.002	0.002	0.000	0.000	0.000	0.000
138	A	195	PHE	0	0.047	0.031	44.075	0.002	0.002	0.000	0.000	0.000	0.000
139	A	196	LEU	0	-0.048	-0.029	39.980	0.002	0.002	0.000	0.000	0.000	0.000
140	A	197	ARG	1	0.830	0.907	38.737	0.029	0.029	0.000	0.000	0.000	0.000
141	A	198	GLU	-1	-0.741	-0.802	45.202	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	199	GLN	0	-0.043	-0.026	46.981	0.002	0.002	0.000	0.000	0.000	0.000
143	A	200	GLY	0	0.019	0.011	47.044	0.001	0.001	0.000	0.000	0.000	0.000
144	A	201	PHE	0	0.016	-0.009	47.935	0.001	0.001	0.000	0.000	0.000	0.000
145	A	202	ARG	1	0.877	0.901	50.638	0.019	0.019	0.000	0.000	0.000	0.000
146	A	203	THR	0	-0.045	-0.010	50.404	0.001	0.001	0.000	0.000	0.000	0.000
147	A	204	ALA	0	0.010	0.011	51.469	0.001	0.001	0.000	0.000	0.000	0.000
148	A	205	TRP	0	-0.051	-0.038	53.307	0.001	0.001	0.000	0.000	0.000	0.000
149	A	206	LYS	1	0.845	0.945	54.967	0.011	0.011	0.000	0.000	0.000	0.000
150	A	207	ASP	-1	-0.884	-0.933	57.710	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	208	ASP	-1	-0.847	-0.910	59.766	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	209	PRO	0	-0.016	-0.009	61.517	0.000	0.000	0.000	0.000	0.000	0.000
153	A	210	ARG	1	0.723	0.852	60.216	0.009	0.009	0.000	0.000	0.000	0.000
154	A	211	GLU	-1	-0.911	-0.942	61.808	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	212	VAL	0	-0.063	-0.029	56.072	0.000	0.000	0.000	0.000	0.000	0.000
156	A	213	HIS	0	-0.010	-0.002	59.097	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	214	PHE	0	0.017	0.002	53.040	0.000	0.000	0.000	0.000	0.000	0.000
158	A	215	LEU	0	-0.032	-0.009	54.233	0.000	0.000	0.000	0.000	0.000	0.000
159	A	216	TYR	0	-0.045	-0.070	47.853	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	217	ALA	0	0.015	0.012	48.548	0.000	0.000	0.000	0.000	0.000	0.000
161	A	218	ASN	0	-0.009	-0.019	48.304	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	219	SER	0	0.079	0.030	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	220	TYR	0	-0.069	-0.061	41.665	0.003	0.003	0.000	0.000	0.000	0.000
164	A	221	GLU	-1	-0.828	-0.913	42.655	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	222	ARG	1	0.852	0.899	44.955	0.018	0.018	0.000	0.000	0.000	0.000
166	A	223	GLU	-1	-0.877	-0.933	47.307	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	224	ALA	0	0.002	0.002	48.233	0.001	0.001	0.000	0.000	0.000	0.000
168	A	225	ALA	0	-0.043	-0.026	49.258	0.001	0.001	0.000	0.000	0.000	0.000
169	A	226	ALA	0	-0.005	-0.001	50.943	0.001	0.001	0.000	0.000	0.000	0.000
170	A	227	GLN	0	-0.037	-0.014	53.302	0.001	0.001	0.000	0.000	0.000	0.000
171	A	228	LEU	0	-0.017	0.002	52.714	0.001	0.001	0.000	0.000	0.000	0.000
172	A	229	PHE	0	-0.009	-0.018	54.931	0.001	0.001	0.000	0.000	0.000	0.000
173	A	230	GLU	-1	-0.888	-0.953	56.628	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	231	LYS	1	0.990	1.000	58.705	0.018	0.018	0.000	0.000	0.000	0.000
175	A	232	TRP	0	-0.043	-0.034	58.681	0.001	0.001	0.000	0.000	0.000	0.000
176	A	233	LEU	0	-0.007	-0.025	60.271	0.001	0.001	0.000	0.000	0.000	0.000
177	A	234	GLU	-1	-0.964	-0.958	62.794	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	235	THR	0	-0.092	-0.047	64.724	0.000	0.000	0.000	0.000	0.000	0.000
179	A	236	HIS	1	0.841	0.931	62.809	0.014	0.014	0.000	0.000	0.000	0.000
180	A	237	PRO	0	0.035	0.034	64.815	0.000	0.000	0.000	0.000	0.000	0.000
181	A	238	MET	0	0.018	-0.001	60.277	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	239	PRO	0	-0.043	-0.022	58.162	0.000	0.000	0.000	0.000	0.000	0.000
183	A	240	GLN	0	0.090	0.052	60.831	0.000	0.000	0.000	0.000	0.000	0.000
184	A	241	ALA	0	-0.004	0.010	57.219	0.000	0.000	0.000	0.000	0.000	0.000
185	A	242	LEU	0	-0.003	0.003	52.827	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	243	PHE	0	0.028	0.008	47.701	0.000	0.000	0.000	0.000	0.000	0.000
187	A	244	THR	0	0.028	0.010	47.653	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	245	THR	0	0.013	-0.012	44.800	0.000	0.000	0.000	0.000	0.000	0.000
189	A	246	SER	0	-0.005	-0.022	41.986	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	247	PHE	0	0.072	0.038	42.508	0.001	0.001	0.000	0.000	0.000	0.000
191	A	248	ALA	0	0.027	0.020	42.824	0.001	0.001	0.000	0.000	0.000	0.000
192	A	249	LEU	0	-0.003	-0.004	44.711	0.001	0.001	0.000	0.000	0.000	0.000
193	A	250	LEU	0	0.009	0.009	47.328	0.001	0.001	0.000	0.000	0.000	0.000
194	A	251	GLN	0	-0.018	-0.032	44.478	0.000	0.000	0.000	0.000	0.000	0.000
195	A	252	GLY	0	0.073	0.061	48.844	0.001	0.001	0.000	0.000	0.000	0.000
196	A	253	VAL	0	0.004	0.005	50.927	0.001	0.001	0.000	0.000	0.000	0.000
197	A	254	MET	0	-0.052	-0.030	49.112	0.001	0.001	0.000	0.000	0.000	0.000
198	A	255	ASP	-1	-0.775	-0.862	51.059	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	256	VAL	0	-0.030	-0.008	54.040	0.001	0.001	0.000	0.000	0.000	0.000
200	A	257	THR	0	-0.031	-0.025	56.783	0.001	0.001	0.000	0.000	0.000	0.000
201	A	258	LEU	0	-0.037	-0.012	54.619	0.001	0.001	0.000	0.000	0.000	0.000
202	A	259	ARG	1	0.894	0.946	55.372	0.015	0.015	0.000	0.000	0.000	0.000
203	A	260	ARG	1	0.883	0.969	59.895	0.011	0.011	0.000	0.000	0.000	0.000
204	A	261	ASP	-1	-0.879	-0.943	61.898	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	262	GLY	0	-0.054	-0.021	61.431	0.001	0.001	0.000	0.000	0.000	0.000
206	A	263	LYS	1	0.878	0.914	59.696	0.006	0.006	0.000	0.000	0.000	0.000
207	A	264	LEU	0	0.032	0.020	54.544	0.000	0.000	0.000	0.000	0.000	0.000
208	A	265	PRO	0	0.023	0.013	59.284	0.001	0.001	0.000	0.000	0.000	0.000
209	A	266	SER	0	-0.013	-0.020	60.370	0.000	0.000	0.000	0.000	0.000	0.000
210	A	267	ASP	-1	-0.940	-0.965	61.263	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	268	LEU	0	0.024	0.005	56.489	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	269	ALA	0	-0.027	-0.001	56.233	0.000	0.000	0.000	0.000	0.000	0.000
213	A	270	ILE	0	0.005	-0.009	50.786	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	271	ALA	0	0.028	0.018	50.042	0.001	0.001	0.000	0.000	0.000	0.000
215	A	272	THR	0	-0.014	-0.004	45.424	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	273	PHE	0	0.012	-0.005	40.994	0.000	0.000	0.000	0.000	0.000	0.000
217	A	274	GLY	0	-0.049	-0.010	40.410	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	275	ASP	-1	-0.762	-0.869	40.976	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	276	ASN	0	-0.011	-0.014	41.448	0.000	0.000	0.000	0.000	0.000	0.000
220	A	277	GLU	-1	-0.879	-0.939	42.659	0.000	0.000	0.000	0.000	0.000	0.000
221	A	278	LEU	0	0.036	0.014	44.515	0.001	0.001	0.000	0.000	0.000	0.000
222	A	279	LEU	0	-0.036	-0.022	45.964	0.000	0.000	0.000	0.000	0.000	0.000
223	A	280	ASP	-1	-0.797	-0.893	48.010	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	281	PHE	0	-0.043	-0.001	48.709	0.001	0.001	0.000	0.000	0.000	0.000
225	A	282	LEU	0	-0.013	0.010	51.747	0.000	0.000	0.000	0.000	0.000	0.000
226	A	283	GLN	0	0.018	0.013	54.432	0.001	0.001	0.000	0.000	0.000	0.000
227	A	284	CYS	0	0.002	0.031	55.541	0.000	0.000	0.000	0.000	0.000	0.000
228	A	285	PRO	0	0.019	0.002	55.383	0.000	0.000	0.000	0.000	0.000	0.000
229	A	286	VAL	0	0.015	0.014	49.295	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	287	LEU	0	-0.018	0.004	49.372	0.001	0.001	0.000	0.000	0.000	0.000
231	A	288	ALA	0	0.051	0.020	44.577	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	289	VAL	0	0.001	0.013	42.123	0.001	0.001	0.000	0.000	0.000	0.000
233	A	290	ALA	0	0.023	0.011	38.942	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	291	GLN	0	-0.003	-0.010	33.458	0.001	0.001	0.000	0.000	0.000	0.000
235	A	292	ARG	1	0.940	0.972	33.755	0.009	0.009	0.000	0.000	0.000	0.000
236	A	293	HIS	0	0.017	-0.001	31.358	0.002	0.002	0.000	0.000	0.000	0.000
237	A	294	ARG	1	0.863	0.939	26.721	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	295	ASP	-1	-0.801	-0.887	27.929	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	296	VAL	0	0.006	0.008	27.771	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	297	ALA	0	-0.006	-0.009	25.065	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	298	GLU	-1	-0.787	-0.908	23.536	0.013	0.013	0.000	0.000	0.000	0.000
242	A	299	ARG	1	0.876	0.921	22.917	0.011	0.011	0.000	0.000	0.000	0.000
243	A	300	VAL	0	0.019	0.007	21.634	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	301	LEU	0	-0.005	-0.005	17.962	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	302	GLU	-1	-0.971	-0.974	18.160	0.000	0.000	0.000	0.000	0.000	0.000
246	A	303	ILE	0	-0.006	0.005	18.757	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	304	VAL	0	0.005	0.018	15.145	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	305	LEU	0	-0.009	-0.018	13.114	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	306	ALA	0	0.034	0.029	14.035	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	307	SER	0	-0.080	-0.085	15.681	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	308	LEU	0	-0.078	-0.028	10.460	-0.043	-0.043	0.000	0.000	0.000	0.000
252	A	309	ASP	-1	-0.880	-0.913	10.918	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	310	GLU	-1	-0.947	-0.965	12.140	0.049	0.049	0.000	0.000	0.000	0.000
254	A	311	PRO	0	-0.053	-0.025	14.632	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	312	ARG	1	0.905	0.951	16.035	0.046	0.046	0.000	0.000	0.000	0.000
256	A	313	LYS	1	1.005	1.011	18.306	0.178	0.178	0.000	0.000	0.000	0.000
257	A	314	PRO	0	-0.014	-0.007	18.924	0.014	0.014	0.000	0.000	0.000	0.000
258	A	315	LYS	1	0.899	0.952	22.075	0.041	0.041	0.000	0.000	0.000	0.000
259	A	316	PRO	0	0.011	0.025	24.499	0.004	0.004	0.000	0.000	0.000	0.000
260	A	317	GLY	0	0.019	0.004	26.350	0.008	0.008	0.000	0.000	0.000	0.000
261	A	318	LEU	0	-0.046	-0.034	28.478	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	319	THR	0	-0.021	-0.006	28.515	0.005	0.005	0.000	0.000	0.000	0.000
263	A	320	ARG	1	0.938	0.970	30.625	0.031	0.031	0.000	0.000	0.000	0.000
264	A	321	ILE	0	-0.034	-0.015	30.427	0.003	0.003	0.000	0.000	0.000	0.000
265	A	322	LYS	1	0.968	0.979	34.079	0.010	0.010	0.000	0.000	0.000	0.000
266	A	323	ARG	1	0.825	0.897	36.767	0.024	0.024	0.000	0.000	0.000	0.000
267	A	324	ASN	0	-0.036	-0.004	37.969	0.001	0.001	0.000	0.000	0.000	0.000
268	A	325	LEU	0	0.064	0.032	40.823	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	326	TYR	0	-0.040	-0.024	39.585	0.001	0.001	0.000	0.000	0.000	0.000
270	A	327	ARG	1	0.966	0.979	45.825	0.002	0.002	0.000	0.000	0.000	0.000
271	A	328	ARG	1	0.815	0.863	43.024	0.005	0.005	0.000	0.000	0.000	0.000
272	A	329	GLY	0	0.057	0.026	50.235	0.000	0.000	0.000	0.000	0.000	0.000
273	A	330	VAL	0	-0.020	-0.004	53.217	0.001	0.001	0.000	0.000	0.000	0.000
274	A	331	LEU	0	-0.047	-0.020	52.545	0.001	0.001	0.000	0.000	0.000	0.000
275	A	332	SER	0	-0.083	-0.030	51.037	0.001	0.001	0.000	0.000	0.000	0.000
276	A	333	ARG	1	0.717	0.813	52.590	0.003	0.003	0.000	0.000	0.000	0.000
277	A	334	SER	-1	-0.953	-0.966	55.376	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ACE )