FMO DATABASE

FMODB ID: JQ339

Calculation Name: 5FI1-A-Xray372

Preferred Name: Cell division control protein 42 homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5FI1

Chain ID: A

ChEMBL ID: CHEMBL6088

UniProt ID: P60953

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4901985.932092
FMO2-HF: Nuclear repulsion	4762007.398177
FMO2-HF: Total energy	-139978.533915
FMO2-MP2: Total energy	-140384.168827

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2: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.
-5.99	-2.798	0.213	-1.43	-1.975	0.007

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.004

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	0	PHE	0	0.032	0.006	2.788	0.170	2.465	0.204	-1.090	-1.409	0.005
4	A	38	ALA	0	-0.053	-0.027	3.580	-1.653	-0.930	0.011	-0.326	-0.408	0.002
5	A	39	ALA	0	0.039	0.018	5.187	-0.739	-0.634	-0.001	-0.012	-0.092	0.000
6	A	40	ALA	0	0.032	0.020	6.961	0.007	0.007	0.000	0.000	0.000	0.000
7	A	41	ARG	1	0.975	0.984	5.103	-3.242	-3.173	-0.001	-0.002	-0.066	0.000
8	A	42	GLU	-1	-0.818	-0.878	9.582	0.181	0.181	0.000	0.000	0.000	0.000
9	A	43	SER	0	0.010	-0.007	11.066	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	44	GLU	-1	-0.895	-0.950	12.771	0.119	0.119	0.000	0.000	0.000	0.000
11	A	45	ARG	1	0.786	0.886	13.955	-0.385	-0.385	0.000	0.000	0.000	0.000
12	A	46	GLN	0	-0.059	-0.058	15.623	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	47	LEU	0	0.045	0.031	17.524	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	48	ARG	1	0.957	0.980	17.456	-0.261	-0.261	0.000	0.000	0.000	0.000
15	A	49	LEU	0	0.011	0.012	20.041	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	50	ARG	1	0.861	0.937	21.998	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	51	LEU	0	0.003	0.002	22.655	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	52	CYS	0	-0.062	-0.012	24.155	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	53	VAL	0	0.021	0.013	26.344	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	54	LEU	0	-0.002	-0.001	27.217	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	55	ASN	0	-0.006	-0.031	27.813	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	56	GLU	-1	-0.949	-0.950	30.811	0.065	0.065	0.000	0.000	0.000	0.000
23	A	57	ILE	0	-0.034	0.009	32.162	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	58	LEU	0	0.020	0.015	34.070	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	59	GLY	0	0.011	0.007	35.148	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	60	THR	0	0.003	-0.046	36.402	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.737	-0.805	38.411	0.025	0.025	0.000	0.000	0.000	0.000
28	A	62	ARG	1	0.798	0.870	36.323	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	63	ASP	-1	-0.892	-0.943	39.985	0.043	0.043	0.000	0.000	0.000	0.000
30	A	64	TYR	0	-0.047	-0.042	42.637	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	65	VAL	0	0.045	0.017	44.398	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	66	GLY	0	-0.010	-0.007	45.591	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	67	THR	0	-0.068	-0.036	46.351	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	68	LEU	0	0.033	0.013	48.546	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	69	ARG	1	0.970	0.983	47.946	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	70	PHE	0	-0.050	-0.015	51.401	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	71	LEU	0	0.024	0.001	52.952	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	72	GLN	0	0.002	0.008	54.863	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.089	-0.057	55.155	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.018	0.012	56.861	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	75	PHE	0	-0.017	-0.015	56.833	0.000	0.000	0.000	0.000	0.000	0.000
42	A	76	LEU	0	0.025	0.016	58.706	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	77	HIS	0	0.031	-0.002	60.648	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	78	ARG	1	0.951	0.990	62.560	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	79	ILE	0	-0.027	-0.028	64.219	0.000	0.000	0.000	0.000	0.000	0.000
46	A	80	ARG	1	0.855	0.913	61.195	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	81	GLN	0	-0.058	-0.008	66.597	0.000	0.000	0.000	0.000	0.000	0.000
48	A	82	ASN	0	-0.019	-0.019	68.285	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	83	VAL	0	0.086	0.047	70.453	0.000	0.000	0.000	0.000	0.000	0.000
50	A	84	ALA	0	-0.006	0.008	72.186	0.000	0.000	0.000	0.000	0.000	0.000
51	A	85	ASP	-1	-0.862	-0.939	71.965	0.013	0.013	0.000	0.000	0.000	0.000
52	A	86	SER	0	-0.029	-0.019	69.554	0.000	0.000	0.000	0.000	0.000	0.000
53	A	87	VAL	0	0.011	0.009	71.196	0.000	0.000	0.000	0.000	0.000	0.000
54	A	88	GLU	-1	-0.961	-0.968	74.071	0.011	0.011	0.000	0.000	0.000	0.000
55	A	89	LYS	1	0.869	0.935	71.573	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	90	GLY	0	0.016	0.025	72.833	0.001	0.001	0.000	0.000	0.000	0.000
57	A	91	LEU	0	-0.051	-0.034	66.654	0.000	0.000	0.000	0.000	0.000	0.000
58	A	92	THR	0	0.008	0.011	70.740	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	GLU	-1	-0.905	-0.974	69.404	0.011	0.011	0.000	0.000	0.000	0.000
60	A	94	GLU	-1	-0.936	-0.963	68.420	0.011	0.011	0.000	0.000	0.000	0.000
61	A	95	ASN	0	0.001	-0.006	67.714	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	VAL	0	0.046	0.023	64.064	0.001	0.001	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.974	0.987	63.556	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	98	VAL	0	0.003	0.006	63.367	0.000	0.000	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.060	-0.037	61.683	0.001	0.001	0.000	0.000	0.000	0.000
66	A	100	PHE	0	-0.011	-0.017	58.281	0.001	0.001	0.000	0.000	0.000	0.000
67	A	101	SER	0	0.002	0.019	57.845	0.000	0.000	0.000	0.000	0.000	0.000
68	A	102	ASN	0	0.084	0.027	55.582	0.001	0.001	0.000	0.000	0.000	0.000
69	A	103	ILE	0	-0.001	-0.009	52.452	0.000	0.000	0.000	0.000	0.000	0.000
70	A	104	GLU	-1	-0.853	-0.930	53.839	0.015	0.015	0.000	0.000	0.000	0.000
71	A	105	ASP	-1	-0.837	-0.904	54.720	0.012	0.012	0.000	0.000	0.000	0.000
72	A	106	ILE	0	-0.022	-0.010	49.537	0.000	0.000	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.049	-0.027	49.815	0.001	0.001	0.000	0.000	0.000	0.000
74	A	108	GLU	-1	-0.914	-0.968	50.119	0.014	0.014	0.000	0.000	0.000	0.000
75	A	109	VAL	0	-0.049	-0.007	47.370	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	110	HIS	0	0.011	0.024	44.111	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	111	LYS	1	0.893	0.964	45.511	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	112	ASP	-1	-0.876	-0.931	46.030	0.013	0.013	0.000	0.000	0.000	0.000
79	A	113	PHE	0	-0.064	-0.035	39.381	0.000	0.000	0.000	0.000	0.000	0.000
80	A	114	LEU	0	0.011	0.008	40.403	0.001	0.001	0.000	0.000	0.000	0.000
81	A	115	ALA	0	0.010	0.002	41.094	0.001	0.001	0.000	0.000	0.000	0.000
82	A	116	ALA	0	-0.024	-0.017	41.155	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	117	LEU	0	-0.036	-0.017	36.357	0.000	0.000	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.782	-0.868	36.732	0.033	0.033	0.000	0.000	0.000	0.000
85	A	119	TYR	0	-0.068	-0.018	37.466	0.000	0.000	0.000	0.000	0.000	0.000
86	A	120	CYS	0	-0.082	-0.034	34.319	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.060	-0.028	31.246	0.000	0.000	0.000	0.000	0.000	0.000
88	A	122	HIS	0	0.035	0.064	33.691	0.005	0.005	0.000	0.000	0.000	0.000
89	A	123	PRO	0	-0.085	-0.061	31.487	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	124	GLU	-1	-0.882	-0.964	30.231	0.061	0.061	0.000	0.000	0.000	0.000
91	A	125	PRO	0	-0.024	-0.026	28.595	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	126	GLN	0	0.011	0.015	25.873	0.010	0.010	0.000	0.000	0.000	0.000
93	A	127	SER	0	-0.025	-0.016	21.835	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	128	GLN	0	0.033	-0.003	23.861	0.002	0.002	0.000	0.000	0.000	0.000
95	A	129	HIS	0	0.026	0.040	25.528	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	130	GLU	-1	-0.927	-0.971	28.300	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	131	LEU	0	0.046	0.008	30.608	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	132	GLY	0	0.010	0.018	32.533	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	133	ASN	0	0.070	0.008	34.335	0.000	0.000	0.000	0.000	0.000	0.000
100	A	134	VAL	0	-0.016	-0.013	36.349	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	135	PHE	0	0.018	-0.001	35.406	0.001	0.001	0.000	0.000	0.000	0.000
102	A	136	LEU	0	-0.029	-0.014	37.238	0.000	0.000	0.000	0.000	0.000	0.000
103	A	137	LYS	1	0.876	0.941	40.387	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	138	PHE	0	0.020	0.005	42.389	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.953	0.999	42.966	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	140	ASP	-1	-0.880	-0.947	44.609	0.005	0.005	0.000	0.000	0.000	0.000
107	A	141	LYS	1	0.911	0.962	47.220	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	142	PHE	0	0.020	0.001	42.684	0.001	0.001	0.000	0.000	0.000	0.000
109	A	143	CYS	0	-0.025	-0.002	48.133	0.001	0.001	0.000	0.000	0.000	0.000
110	A	144	VAL	0	0.075	0.043	51.118	0.000	0.000	0.000	0.000	0.000	0.000
111	A	145	TYR	0	-0.041	-0.063	46.911	0.001	0.001	0.000	0.000	0.000	0.000
112	A	146	GLU	-1	-0.918	-0.966	51.714	0.011	0.011	0.000	0.000	0.000	0.000
113	A	147	GLU	-1	-0.931	-0.958	53.766	0.011	0.011	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.035	-0.029	53.261	0.000	0.000	0.000	0.000	0.000	0.000
115	A	149	CYS	0	-0.027	-0.029	51.637	0.001	0.001	0.000	0.000	0.000	0.000
116	A	150	SER	0	-0.002	-0.008	54.380	0.000	0.000	0.000	0.000	0.000	0.000
117	A	151	ASN	0	-0.036	-0.015	57.437	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	152	HIS	0	0.013	0.008	54.826	0.000	0.000	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.921	-0.983	57.639	0.018	0.018	0.000	0.000	0.000	0.000
120	A	154	LYS	1	0.957	0.995	59.182	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	155	ALA	0	0.020	0.026	59.393	0.000	0.000	0.000	0.000	0.000	0.000
122	A	156	LEU	0	0.001	-0.001	57.066	0.000	0.000	0.000	0.000	0.000	0.000
123	A	157	ARG	1	0.959	0.972	60.490	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.010	0.018	63.536	0.000	0.000	0.000	0.000	0.000	0.000
125	A	159	LEU	0	-0.036	-0.024	59.757	0.000	0.000	0.000	0.000	0.000	0.000
126	A	160	VAL	0	-0.039	-0.027	62.547	0.000	0.000	0.000	0.000	0.000	0.000
127	A	161	GLU	-1	-0.942	-0.961	64.777	0.015	0.015	0.000	0.000	0.000	0.000
128	A	162	LEU	0	-0.016	-0.011	65.655	0.000	0.000	0.000	0.000	0.000	0.000
129	A	163	ASN	0	-0.006	-0.007	62.236	0.000	0.000	0.000	0.000	0.000	0.000
130	A	164	LYS	1	0.938	0.977	66.710	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	165	ILE	0	0.002	0.011	69.849	0.000	0.000	0.000	0.000	0.000	0.000
132	A	166	PRO	0	-0.010	-0.012	70.228	0.001	0.001	0.000	0.000	0.000	0.000
133	A	167	THR	0	-0.015	-0.052	70.340	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	VAL	0	0.048	0.054	67.440	0.000	0.000	0.000	0.000	0.000	0.000
135	A	169	ARG	1	0.986	0.994	65.188	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	170	ALA	0	-0.040	-0.022	65.505	0.001	0.001	0.000	0.000	0.000	0.000
137	A	171	PHE	0	0.002	0.003	66.053	0.001	0.001	0.000	0.000	0.000	0.000
138	A	172	LEU	0	0.039	0.005	62.635	0.000	0.000	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.034	-0.008	61.389	0.001	0.001	0.000	0.000	0.000	0.000
140	A	174	SER	0	-0.034	-0.010	61.901	0.001	0.001	0.000	0.000	0.000	0.000
141	A	175	CYS	0	-0.042	-0.023	61.284	0.000	0.000	0.000	0.000	0.000	0.000
142	A	176	MET	0	0.031	0.020	54.622	0.000	0.000	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.043	-0.017	58.006	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	LEU	0	-0.049	-0.023	59.729	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	GLY	0	0.007	0.020	57.422	0.000	0.000	0.000	0.000	0.000	0.000
146	A	180	GLY	0	-0.031	-0.017	55.634	0.001	0.001	0.000	0.000	0.000	0.000
147	A	181	ARG	1	0.901	0.956	49.267	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	182	LYS	1	0.978	0.979	51.607	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	183	THR	0	0.017	0.002	55.769	0.000	0.000	0.000	0.000	0.000	0.000
150	A	184	THR	0	-0.007	-0.010	53.102	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.977	-0.979	50.413	0.036	0.036	0.000	0.000	0.000	0.000
152	A	186	ILE	0	-0.005	0.005	48.917	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	187	PRO	0	0.026	0.024	52.195	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	LEU	0	0.042	0.003	54.312	0.000	0.000	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.830	-0.932	55.454	0.023	0.023	0.000	0.000	0.000	0.000
156	A	190	GLY	0	0.024	0.012	51.723	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	TYR	0	-0.001	-0.003	50.246	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.031	0.027	51.912	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	LEU	0	-0.031	0.016	49.576	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	194	SER	0	-0.012	-0.014	47.458	0.000	0.000	0.000	0.000	0.000	0.000
161	A	195	PRO	0	0.052	0.038	46.983	0.001	0.001	0.000	0.000	0.000	0.000
162	A	196	ILE	0	0.055	0.012	47.060	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	GLN	0	-0.056	-0.024	44.587	0.001	0.001	0.000	0.000	0.000	0.000
164	A	198	ARG	1	0.822	0.918	38.739	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	199	ILE	0	0.044	0.014	42.187	0.001	0.001	0.000	0.000	0.000	0.000
166	A	200	CYS	0	-0.017	-0.014	42.529	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	201	LYS	1	0.917	0.954	38.523	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	202	TYR	0	-0.073	-0.091	37.138	0.002	0.002	0.000	0.000	0.000	0.000
169	A	203	PRO	0	0.017	0.002	36.069	0.001	0.001	0.000	0.000	0.000	0.000
170	A	204	LEU	0	-0.001	-0.001	34.241	0.001	0.001	0.000	0.000	0.000	0.000
171	A	205	LEU	0	0.050	0.029	32.362	0.003	0.003	0.000	0.000	0.000	0.000
172	A	206	LEU	0	0.022	0.016	31.281	0.002	0.002	0.000	0.000	0.000	0.000
173	A	207	LYS	1	0.935	0.976	30.003	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	208	GLU	-1	-0.825	-0.910	25.767	0.086	0.086	0.000	0.000	0.000	0.000
175	A	209	LEU	0	0.032	0.015	26.507	0.005	0.005	0.000	0.000	0.000	0.000
176	A	210	ALA	0	0.003	0.011	26.469	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.867	0.955	23.246	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	212	ARG	1	0.805	0.895	21.006	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	213	THR	0	-0.041	-0.027	22.031	0.002	0.002	0.000	0.000	0.000	0.000
180	A	214	PRO	0	-0.005	0.003	19.430	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	215	GLY	0	0.060	0.025	21.070	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	216	LYS	1	0.931	0.958	19.640	0.131	0.131	0.000	0.000	0.000	0.000
183	A	217	HIS	0	-0.012	-0.001	22.386	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.037	0.016	24.162	0.000	0.000	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.707	-0.881	27.247	0.011	0.011	0.000	0.000	0.000	0.000
186	A	220	HIS	0	-0.011	0.008	25.948	0.006	0.006	0.000	0.000	0.000	0.000
187	A	221	PRO	0	0.014	0.017	28.019	0.004	0.004	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.038	0.014	31.244	0.003	0.003	0.000	0.000	0.000	0.000
189	A	223	VAL	0	-0.013	0.000	28.992	0.004	0.004	0.000	0.000	0.000	0.000
190	A	224	GLN	0	-0.015	-0.014	29.893	0.000	0.000	0.000	0.000	0.000	0.000
191	A	225	SER	0	0.016	0.003	32.727	0.003	0.003	0.000	0.000	0.000	0.000
192	A	226	ALA	0	0.035	0.015	35.074	0.001	0.001	0.000	0.000	0.000	0.000
193	A	227	LEU	0	-0.039	-0.011	32.793	0.002	0.002	0.000	0.000	0.000	0.000
194	A	228	GLN	0	-0.053	-0.035	34.992	0.001	0.001	0.000	0.000	0.000	0.000
195	A	229	ALA	0	0.036	0.033	38.509	0.001	0.001	0.000	0.000	0.000	0.000
196	A	230	MET	0	0.012	0.009	38.841	0.000	0.000	0.000	0.000	0.000	0.000
197	A	231	LYS	1	0.909	0.953	37.088	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	232	THR	0	-0.014	-0.019	41.251	0.000	0.000	0.000	0.000	0.000	0.000
199	A	233	VAL	0	0.006	0.013	43.992	0.000	0.000	0.000	0.000	0.000	0.000
200	A	234	CYS	0	-0.038	-0.012	43.070	0.001	0.001	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.017	-0.010	45.097	0.000	0.000	0.000	0.000	0.000	0.000
202	A	236	ASN	0	0.054	0.030	47.200	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	ILE	0	0.007	0.036	47.528	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	ASN	0	-0.096	-0.046	48.965	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.830	-0.931	50.747	0.011	0.011	0.000	0.000	0.000	0.000
206	A	240	THR	0	0.013	-0.011	53.148	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	241	LYS	1	0.892	0.955	54.082	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.906	0.963	51.939	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	243	GLN	0	-0.029	-0.020	56.778	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	MET	0	-0.002	-0.004	58.985	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	245	GLU	-1	-0.873	-0.935	57.976	0.015	0.015	0.000	0.000	0.000	0.000
212	A	246	LYS	1	0.842	0.925	58.707	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	247	LEU	0	0.016	0.010	62.943	0.000	0.000	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.873	-0.936	63.438	0.012	0.012	0.000	0.000	0.000	0.000
215	A	249	ALA	0	-0.060	-0.021	65.013	0.000	0.000	0.000	0.000	0.000	0.000
216	A	250	LEU	0	-0.053	-0.027	66.927	0.000	0.000	0.000	0.000	0.000	0.000
217	A	251	GLU	-1	-0.881	-0.945	68.056	0.009	0.009	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.011	0.003	69.487	0.000	0.000	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.032	0.018	71.116	0.000	0.000	0.000	0.000	0.000	0.000
220	A	254	GLN	0	0.035	0.010	72.909	0.000	0.000	0.000	0.000	0.000	0.000
221	A	255	SER	0	-0.078	-0.057	74.173	0.000	0.000	0.000	0.000	0.000	0.000
222	A	256	HIS	0	-0.058	-0.030	73.480	0.000	0.000	0.000	0.000	0.000	0.000
223	A	257	ILE	0	-0.004	-0.021	76.582	0.000	0.000	0.000	0.000	0.000	0.000
224	A	258	GLU	-1	-0.939	-0.958	79.552	0.006	0.006	0.000	0.000	0.000	0.000
225	A	259	GLY	0	0.002	-0.016	83.182	0.000	0.000	0.000	0.000	0.000	0.000
226	A	260	TRP	0	-0.007	-0.014	76.633	0.000	0.000	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.906	-0.943	82.307	0.004	0.004	0.000	0.000	0.000	0.000
228	A	262	GLY	0	-0.019	-0.014	81.603	0.000	0.000	0.000	0.000	0.000	0.000
229	A	263	SER	0	0.022	0.005	76.966	0.000	0.000	0.000	0.000	0.000	0.000
230	A	264	ASN	0	0.046	0.017	75.041	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	LEU	0	0.013	-0.014	71.823	0.000	0.000	0.000	0.000	0.000	0.000
232	A	266	THR	0	0.010	0.007	69.465	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	ASP	-1	-0.950	-0.956	70.009	0.005	0.005	0.000	0.000	0.000	0.000
234	A	268	ILE	0	-0.064	-0.036	71.328	0.000	0.000	0.000	0.000	0.000	0.000
235	A	269	CYS	0	-0.066	-0.015	69.072	0.000	0.000	0.000	0.000	0.000	0.000
236	A	270	THR	0	-0.019	-0.010	63.689	0.000	0.000	0.000	0.000	0.000	0.000
237	A	271	GLN	0	-0.007	-0.023	60.800	0.001	0.001	0.000	0.000	0.000	0.000
238	A	272	LEU	0	-0.027	-0.005	65.194	0.000	0.000	0.000	0.000	0.000	0.000
239	A	273	LEU	0	-0.027	-0.004	64.512	0.000	0.000	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.012	-0.006	65.485	0.001	0.001	0.000	0.000	0.000	0.000
241	A	275	GLN	0	0.013	0.009	68.142	0.000	0.000	0.000	0.000	0.000	0.000
242	A	276	GLY	0	0.021	0.013	70.747	0.000	0.000	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.062	-0.024	73.459	0.000	0.000	0.000	0.000	0.000	0.000
244	A	278	LEU	0	0.011	0.018	75.801	0.000	0.000	0.000	0.000	0.000	0.000
245	A	279	LEU	0	-0.022	-0.010	79.192	0.000	0.000	0.000	0.000	0.000	0.000
246	A	280	LYN	0	0.020	0.005	82.868	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	ILE	0	0.023	0.008	84.523	0.000	0.000	0.000	0.000	0.000	0.000
248	A	282	SER	0	-0.015	-0.014	87.291	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ALA	0	-0.012	-0.011	89.205	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	GLY	0	0.039	0.029	92.468	0.000	0.000	0.000	0.000	0.000	0.000
251	A	285	ASN	0	-0.116	-0.044	91.274	0.000	0.000	0.000	0.000	0.000	0.000
252	A	286	ILE	0	0.066	0.030	88.411	0.000	0.000	0.000	0.000	0.000	0.000
253	A	287	GLN	0	-0.072	-0.046	86.875	0.000	0.000	0.000	0.000	0.000	0.000
254	A	288	GLU	-1	-0.877	-0.932	81.879	0.007	0.007	0.000	0.000	0.000	0.000
255	A	289	ARG	1	0.818	0.912	81.580	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	290	ALA	0	0.010	0.008	76.935	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	PHE	0	0.006	-0.006	75.751	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	PHE	0	0.015	-0.006	72.272	0.000	0.000	0.000	0.000	0.000	0.000
259	A	293	LEU	0	0.030	0.007	69.051	0.000	0.000	0.000	0.000	0.000	0.000
260	A	294	PHE	0	0.033	-0.006	69.090	0.001	0.001	0.000	0.000	0.000	0.000
261	A	295	ASP	-1	-0.743	-0.860	66.229	0.005	0.005	0.000	0.000	0.000	0.000
262	A	296	ASN	0	0.027	-0.004	68.382	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	LEU	0	-0.041	-0.020	71.415	0.000	0.000	0.000	0.000	0.000	0.000
264	A	298	LEU	0	0.008	0.021	73.116	0.000	0.000	0.000	0.000	0.000	0.000
265	A	299	VAL	0	-0.017	-0.012	75.422	0.000	0.000	0.000	0.000	0.000	0.000
266	A	300	TYR	0	0.008	0.019	77.257	0.000	0.000	0.000	0.000	0.000	0.000
267	A	301	CYS	0	-0.007	0.005	78.888	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	LYS	1	0.929	0.952	81.365	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	303	ARG	1	0.996	0.999	78.190	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	304	LYS	1	0.912	0.979	81.949	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	323	SER	0	0.042	0.015	79.696	0.000	0.000	0.000	0.000	0.000	0.000
272	A	324	LEU	0	-0.036	-0.014	75.675	0.000	0.000	0.000	0.000	0.000	0.000
273	A	325	TYR	0	-0.025	-0.019	74.907	0.000	0.000	0.000	0.000	0.000	0.000
274	A	326	ILE	0	-0.003	-0.002	80.871	0.000	0.000	0.000	0.000	0.000	0.000
275	A	327	PHE	0	0.035	0.022	80.402	0.000	0.000	0.000	0.000	0.000	0.000
276	A	328	ARG	1	0.816	0.928	82.785	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	329	GLY	0	0.036	-0.006	82.580	0.000	0.000	0.000	0.000	0.000	0.000
278	A	330	ARG	1	0.880	0.952	77.809	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	331	ILE	0	-0.063	-0.035	78.707	0.000	0.000	0.000	0.000	0.000	0.000
280	A	332	ASN	0	0.068	0.035	75.647	0.000	0.000	0.000	0.000	0.000	0.000
281	A	333	THR	0	-0.001	-0.019	71.835	0.000	0.000	0.000	0.000	0.000	0.000
282	A	334	GLU	-1	-0.942	-0.969	74.269	0.002	0.002	0.000	0.000	0.000	0.000
283	A	335	VAL	0	-0.072	-0.023	75.429	0.000	0.000	0.000	0.000	0.000	0.000
284	A	336	MET	0	-0.045	-0.014	74.475	0.000	0.000	0.000	0.000	0.000	0.000
285	A	337	GLU	-1	-0.899	-0.950	76.994	0.001	0.001	0.000	0.000	0.000	0.000
286	A	338	VAL	0	-0.062	-0.035	75.556	0.000	0.000	0.000	0.000	0.000	0.000
287	A	339	GLU	-1	-0.827	-0.926	76.962	0.002	0.002	0.000	0.000	0.000	0.000
288	A	340	ASN	0	0.021	-0.012	76.338	0.000	0.000	0.000	0.000	0.000	0.000
289	A	341	VAL	0	-0.019	0.000	78.417	0.000	0.000	0.000	0.000	0.000	0.000
290	A	342	GLU	-1	-0.940	-0.960	80.032	0.003	0.003	0.000	0.000	0.000	0.000
291	A	343	ASP	-1	-0.854	-0.929	79.367	0.005	0.005	0.000	0.000	0.000	0.000
292	A	344	GLY	0	-0.013	-0.006	82.147	0.000	0.000	0.000	0.000	0.000	0.000
293	A	345	THR	0	-0.066	-0.039	84.683	0.000	0.000	0.000	0.000	0.000	0.000
294	A	346	ALA	0	0.012	-0.001	87.177	0.000	0.000	0.000	0.000	0.000	0.000
295	A	347	ASP	-1	-0.843	-0.926	89.079	0.003	0.003	0.000	0.000	0.000	0.000
296	A	348	TYR	0	0.013	-0.013	91.571	0.000	0.000	0.000	0.000	0.000	0.000
297	A	349	HIS	0	-0.028	-0.007	88.173	0.000	0.000	0.000	0.000	0.000	0.000
298	A	350	SER	0	0.002	0.003	87.912	0.000	0.000	0.000	0.000	0.000	0.000
299	A	351	ASN	0	-0.080	-0.044	89.675	0.000	0.000	0.000	0.000	0.000	0.000
300	A	352	GLY	0	0.045	0.032	92.463	0.000	0.000	0.000	0.000	0.000	0.000
301	A	353	TYR	0	-0.058	-0.036	89.295	0.000	0.000	0.000	0.000	0.000	0.000
302	A	354	THR	0	0.018	0.014	87.887	0.000	0.000	0.000	0.000	0.000	0.000
303	A	355	VAL	0	0.003	0.012	82.660	0.000	0.000	0.000	0.000	0.000	0.000
304	A	356	THR	0	0.002	0.001	80.925	0.000	0.000	0.000	0.000	0.000	0.000
305	A	357	ASN	0	-0.022	-0.033	76.695	0.000	0.000	0.000	0.000	0.000	0.000
306	A	358	GLY	0	0.023	0.004	78.556	0.000	0.000	0.000	0.000	0.000	0.000
307	A	359	TRP	0	-0.001	-0.003	75.917	0.000	0.000	0.000	0.000	0.000	0.000
308	A	360	LYS	1	0.898	0.969	80.434	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	361	ILE	0	0.001	0.001	78.344	0.000	0.000	0.000	0.000	0.000	0.000
310	A	362	HIS	0	0.030	0.015	81.198	0.000	0.000	0.000	0.000	0.000	0.000
311	A	363	ASN	0	-0.001	-0.007	81.574	0.000	0.000	0.000	0.000	0.000	0.000
312	A	364	THR	0	0.061	0.017	81.529	0.000	0.000	0.000	0.000	0.000	0.000
313	A	365	ALA	0	0.025	0.021	83.118	0.000	0.000	0.000	0.000	0.000	0.000
314	A	366	LYS	1	0.891	0.936	84.943	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	367	ASN	0	0.015	0.017	86.945	0.000	0.000	0.000	0.000	0.000	0.000
316	A	368	LYS	1	0.882	0.961	86.871	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	369	TRP	0	0.049	0.019	83.747	0.000	0.000	0.000	0.000	0.000	0.000
318	A	370	PHE	0	-0.116	-0.076	81.366	0.000	0.000	0.000	0.000	0.000	0.000
319	A	371	VAL	0	0.058	0.039	83.953	0.000	0.000	0.000	0.000	0.000	0.000
320	A	372	CYS	0	-0.032	-0.003	79.463	0.000	0.000	0.000	0.000	0.000	0.000
321	A	373	MET	0	0.042	0.018	80.280	0.000	0.000	0.000	0.000	0.000	0.000
322	A	374	ALA	0	0.045	0.030	75.980	0.000	0.000	0.000	0.000	0.000	0.000
323	A	375	LYS	1	0.964	0.974	77.044	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	376	THR	0	0.008	-0.003	72.337	0.000	0.000	0.000	0.000	0.000	0.000
325	A	377	ALA	0	0.101	0.043	72.610	0.000	0.000	0.000	0.000	0.000	0.000
326	A	378	GLU	-1	-0.952	-0.977	66.425	0.009	0.009	0.000	0.000	0.000	0.000
327	A	379	GLU	-1	-0.853	-0.917	69.522	0.008	0.008	0.000	0.000	0.000	0.000
328	A	380	LYS	1	0.874	0.958	71.654	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	381	GLN	0	-0.074	-0.050	67.435	0.000	0.000	0.000	0.000	0.000	0.000
330	A	382	LYS	1	0.920	0.975	66.627	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	383	TRP	0	-0.044	-0.054	68.258	0.000	0.000	0.000	0.000	0.000	0.000
332	A	384	LEU	0	-0.016	-0.005	70.605	0.000	0.000	0.000	0.000	0.000	0.000
333	A	385	ASP	-1	-0.828	-0.901	65.337	0.005	0.005	0.000	0.000	0.000	0.000
334	A	386	ALA	0	-0.043	-0.018	66.087	0.000	0.000	0.000	0.000	0.000	0.000
335	A	387	ILE	0	-0.016	-0.018	67.158	0.000	0.000	0.000	0.000	0.000	0.000
336	A	388	ILE	0	-0.029	-0.006	66.054	0.000	0.000	0.000	0.000	0.000	0.000
337	A	389	ARG	1	0.961	0.970	58.310	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	390	GLU	-1	-0.755	-0.856	64.783	0.003	0.003	0.000	0.000	0.000	0.000
339	A	391	ARG	1	0.886	0.940	66.864	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	392	GLU	-1	-0.939	-0.964	62.607	0.001	0.001	0.000	0.000	0.000	0.000
341	A	393	GLN	0	-0.059	-0.036	59.812	0.000	0.000	0.000	0.000	0.000	0.000
342	A	394	ARG	1	0.808	0.913	63.823	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	395	GLU	-1	-0.967	-0.972	66.452	0.001	0.001	0.000	0.000	0.000	0.000
344	A	396	SER	0	-0.043	-0.015	61.529	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY)