FMO DATABASE

FMODB ID: N139Q

Calculation Name: 4H5P-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H5P

Chain ID: A

ChEMBL ID:

UniProt ID: D3K5I7

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	245
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2886227.671301
FMO2-HF: Nuclear repulsion	2789672.41613
FMO2-HF: Total energy	-96555.255171
FMO2-MP2: Total energy	-96833.102156

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.
2.748	2.617	3.474	-1.929	-1.415	-0.004

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 : -0.043 / q_NPA : -0.038

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	ASN	0	-0.005	0.010	3.672	1.165	2.001	-0.003	-0.385	-0.448	0.000
4	A	4	TYR	0	0.034	-0.004	4.051	0.507	0.663	0.001	-0.031	-0.127	0.000
5	A	5	GLN	0	0.000	-0.001	6.522	0.159	0.159	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.902	-0.958	6.710	0.276	0.276	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.005	0.003	2.277	0.560	-0.563	3.476	-1.513	-0.840	-0.004
8	A	8	ALA	0	-0.013	0.000	6.507	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.029	-0.018	10.039	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.020	-0.020	7.677	0.159	0.159	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.035	-0.001	10.063	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.038	-0.023	11.653	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.041	-0.011	13.900	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.034	-0.009	12.439	0.041	0.041	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.011	0.012	16.663	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.013	-0.014	20.267	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.817	-0.908	21.928	0.150	0.150	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.904	0.935	23.983	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.014	-0.006	27.124	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.920	-0.940	20.863	0.234	0.234	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.002	-0.007	22.103	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.919	-0.970	24.487	0.092	0.092	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.055	-0.030	26.592	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.041	0.028	21.221	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.049	-0.023	25.519	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.890	0.939	27.783	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.965	-0.967	25.795	0.128	0.128	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.010	-0.012	22.405	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.035	0.009	27.944	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.021	-0.017	31.214	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.062	0.037	33.580	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.016	0.009	36.133	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.084	-0.052	39.618	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.770	-0.891	42.312	0.043	0.043	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.004	-0.012	44.018	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.877	0.931	45.626	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.927	0.978	39.209	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.027	-0.015	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.006	-0.010	46.615	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.884	-0.924	43.665	0.040	0.040	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.004	0.003	42.252	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.051	-0.024	46.433	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.974	0.971	50.070	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.021	0.005	43.234	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.024	-0.016	42.855	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.002	-0.006	49.497	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.023	0.024	52.736	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.009	-0.027	54.564	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.895	-0.938	56.973	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.018	-0.002	53.628	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.904	-0.950	55.542	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.919	0.949	58.236	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.806	-0.892	55.486	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.034	0.014	54.904	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.911	0.962	55.971	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.939	0.975	58.052	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	MET	0	0.003	0.007	52.251	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.023	0.025	55.109	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.035	0.016	56.769	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.025	-0.003	54.991	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.007	-0.009	53.191	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.053	-0.022	54.466	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.003	-0.003	57.443	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.838	0.917	56.175	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.013	0.027	53.115	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.025	-0.013	45.968	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.981	0.980	46.094	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.064	0.034	47.775	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.933	0.937	47.431	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.987	0.995	49.688	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.037	-0.008	51.435	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.006	0.012	53.353	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.030	-0.007	50.443	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.897	0.960	55.995	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	MET	0	0.001	0.006	57.057	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.075	0.052	60.669	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LYS	1	1.024	1.006	61.841	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.854	-0.934	61.860	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.030	0.015	61.178	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.915	0.932	56.784	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.031	0.027	57.020	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.039	-0.015	57.786	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.006	-0.020	53.360	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.793	-0.883	51.824	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.008	0.007	52.613	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.020	-0.013	53.088	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.028	-0.023	47.704	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.014	-0.007	48.264	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.889	0.961	48.507	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.057	-0.068	48.407	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.937	0.970	43.061	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.042	-0.004	44.375	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.872	0.945	40.236	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.950	-0.988	43.310	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.032	-0.017	42.615	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.008	-0.017	39.706	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.050	0.045	37.734	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.136	0.063	35.114	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.903	0.940	36.734	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.855	-0.912	35.993	0.050	0.050	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.907	-0.949	38.938	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.011	0.008	41.423	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.002	-0.011	43.777	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.038	0.012	46.572	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.009	-0.011	47.623	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.800	0.897	39.771	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.023	0.018	47.694	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.005	-0.001	50.708	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.014	-0.001	48.898	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.005	0.005	49.006	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.036	-0.012	50.769	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.078	0.040	53.851	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.078	0.039	55.579	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.935	0.968	58.497	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.020	-0.041	55.319	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	CYS	0	0.017	0.011	57.846	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.042	-0.015	60.490	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.038	-0.017	61.205	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.016	0.006	59.203	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.003	0.008	63.138	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.032	-0.011	66.585	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.014	-0.028	61.598	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.051	0.040	64.554	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.826	-0.931	65.018	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.065	-0.023	63.663	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.043	-0.006	59.727	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.061	-0.033	56.315	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.022	0.016	58.909	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.054	0.039	61.396	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.056	0.007	64.798	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.003	-0.003	66.912	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.045	-0.029	64.175	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.056	-0.016	62.336	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.813	-0.902	65.993	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.033	-0.006	69.286	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.058	-0.022	63.544	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.002	-0.020	67.076	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.008	0.015	68.851	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.015	-0.002	71.021	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.015	-0.033	61.284	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.016	-0.013	64.497	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.887	0.920	64.183	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.012	0.006	62.826	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.021	-0.001	59.946	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.047	0.011	59.051	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.070	0.031	53.021	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.025	0.009	51.359	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.030	-0.034	52.441	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.049	0.020	53.442	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.041	0.025	52.069	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.017	-0.005	52.345	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.098	-0.051	53.125	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.002	0.009	55.155	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.719	-0.836	55.292	0.027	0.027	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.020	0.003	52.581	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.070	-0.047	55.127	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.052	-0.019	57.389	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.022	0.012	59.448	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.057	0.020	58.774	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.896	-0.948	59.759	0.020	0.020	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	-0.021	62.457	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.011	0.005	55.013	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.971	0.974	56.407	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.031	0.026	59.011	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.004	-0.008	58.794	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.011	-0.006	53.917	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.891	-0.928	57.290	0.020	0.020	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.002	-0.005	59.189	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.034	-0.001	55.087	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.010	-0.022	55.512	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.006	0.018	56.857	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.003	-0.008	57.322	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.021	-0.008	52.460	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.012	0.031	54.466	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.007	0.002	55.981	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.006	-0.020	52.256	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.007	-0.037	51.201	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.867	0.929	52.292	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.035	0.004	54.516	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.020	-0.023	50.428	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.022	-0.007	46.665	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.001	-0.013	50.120	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.013	-0.007	46.278	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.004	-0.001	47.971	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.819	0.906	51.156	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.009	0.018	53.446	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.909	0.980	45.219	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.057	0.016	52.508	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.882	0.928	53.323	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.895	-0.955	51.718	0.019	0.019	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.884	-0.939	48.868	0.018	0.018	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.046	-0.027	48.685	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.057	0.039	50.135	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.013	0.005	45.984	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.129	-0.071	45.443	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.024	0.008	46.466	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.011	-0.013	47.991	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.024	0.020	40.135	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.035	-0.015	44.711	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	MET	0	0.017	0.025	46.029	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.048	-0.004	47.256	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.020	0.002	44.329	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.036	-0.019	46.138	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	-0.003	49.086	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.011	-0.015	47.352	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.010	0.019	46.804	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.075	0.031	45.036	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.052	-0.022	48.842	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.008	0.017	50.523	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.062	0.026	54.012	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	HIS	0	0.108	0.043	52.613	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.876	-0.942	57.162	0.026	0.026	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.897	0.947	58.474	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.799	0.897	50.996	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.878	0.928	59.102	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.916	-0.960	62.116	0.021	0.021	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.013	-0.007	59.870	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.009	0.000	59.996	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.888	0.962	63.779	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.016	0.004	66.427	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.083	-0.056	61.563	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.034	0.037	67.160	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.064	-0.032	62.732	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.020	-0.010	64.187	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.772	-0.885	67.250	0.017	0.017	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.022	-0.016	68.690	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.072	-0.036	69.153	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.014	-0.012	65.573	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.953	0.983	65.506	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.003	-0.005	64.618	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.037	0.025	67.169	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.030	-0.004	69.240	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.044	0.029	69.402	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.007	0.006	63.872	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.015	-0.006	65.629	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.011	0.007	67.318	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.053	0.030	64.120	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.002	-0.010	62.667	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.024	-0.020	63.294	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.046	0.018	65.470	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.012	0.007	55.057	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.928	0.968	60.837	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.043	-0.023	62.230	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.036	-0.006	60.951	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ALA	-1	-0.776	-0.857	58.467	0.015	0.015	0.000	0.000	0.000	0.000

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