FMO DATABASE

FMODB ID: LNJJ9

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	OptAll
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	-4915226.118961
FMO2-HF: Nuclear repulsion	4775244.452791
FMO2-HF: Total energy	-139981.66617
FMO2-MP2: Total energy	-140387.147583

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.
-3.541	-0.042	0.779	-1.697	-2.581	0.008

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 : 0.013 / q_NPA : -0.005

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	0.034	0.004	2.341	1.309	3.739	0.729	-1.360	-1.800	0.006
4	A	38	ALA	0	-0.084	-0.021	3.360	-0.316	0.519	0.052	-0.298	-0.589	0.002
5	A	39	ALA	0	0.035	0.017	4.872	-0.434	-0.293	-0.001	-0.023	-0.117	0.000
6	A	40	ALA	0	0.022	0.011	6.760	0.210	0.210	0.000	0.000	0.000	0.000
7	A	41	ARG	1	0.911	0.936	4.676	-3.996	-3.903	-0.001	-0.016	-0.075	0.000
8	A	42	GLU	-1	-0.771	-0.834	9.274	0.207	0.207	0.000	0.000	0.000	0.000
9	A	43	SER	0	-0.003	-0.004	10.895	-0.066	-0.066	0.000	0.000	0.000	0.000
10	A	44	GLU	-1	-0.876	-0.952	12.559	0.034	0.034	0.000	0.000	0.000	0.000
11	A	45	ARG	1	0.767	0.860	13.847	-0.321	-0.321	0.000	0.000	0.000	0.000
12	A	46	GLN	0	0.004	-0.015	15.270	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	47	LEU	0	0.005	0.011	16.637	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	48	ARG	1	0.970	0.982	17.014	-0.211	-0.211	0.000	0.000	0.000	0.000
15	A	49	LEU	0	-0.009	0.006	19.071	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	50	ARG	1	0.785	0.869	21.489	0.009	0.009	0.000	0.000	0.000	0.000
17	A	51	LEU	0	-0.005	0.002	21.794	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	52	CYS	0	-0.063	-0.020	23.858	0.001	0.001	0.000	0.000	0.000	0.000
19	A	53	VAL	0	0.038	0.017	26.043	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	54	LEU	0	-0.008	-0.004	26.416	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	55	ASN	0	-0.005	-0.019	27.748	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	56	GLU	-1	-0.951	-0.958	30.514	0.054	0.054	0.000	0.000	0.000	0.000
23	A	57	ILE	0	-0.036	-0.011	31.327	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	58	LEU	0	0.011	0.015	33.716	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	59	GLY	0	0.008	0.002	34.795	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	60	THR	0	0.018	-0.016	36.097	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.728	-0.818	38.352	0.014	0.014	0.000	0.000	0.000	0.000
28	A	62	ARG	1	0.797	0.870	35.902	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	63	ASP	-1	-0.874	-0.933	39.432	0.034	0.034	0.000	0.000	0.000	0.000
30	A	64	TYR	0	-0.027	-0.018	42.444	0.000	0.000	0.000	0.000	0.000	0.000
31	A	65	VAL	0	0.059	0.020	44.259	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	66	GLY	0	-0.020	-0.010	45.434	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	67	THR	0	-0.064	-0.043	46.128	0.000	0.000	0.000	0.000	0.000	0.000
34	A	68	LEU	0	0.012	0.006	48.010	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	69	ARG	1	0.963	0.975	46.587	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	70	PHE	0	-0.022	0.018	51.231	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	71	LEU	0	0.010	0.002	52.108	0.000	0.000	0.000	0.000	0.000	0.000
38	A	72	GLN	0	0.009	0.003	54.603	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.079	-0.055	54.827	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.012	0.004	56.710	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	75	PHE	0	-0.026	-0.023	55.970	0.000	0.000	0.000	0.000	0.000	0.000
42	A	76	LEU	0	0.034	0.024	58.151	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	77	HIS	0	0.027	0.002	59.802	0.000	0.000	0.000	0.000	0.000	0.000
44	A	78	ARG	1	0.930	0.975	62.028	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	79	ILE	0	-0.014	-0.018	63.874	0.000	0.000	0.000	0.000	0.000	0.000
46	A	80	ARG	1	0.771	0.842	60.247	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	81	GLN	0	-0.066	-0.016	66.067	0.000	0.000	0.000	0.000	0.000	0.000
48	A	82	ASN	0	-0.026	-0.039	67.878	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	83	VAL	0	0.076	0.044	69.805	0.000	0.000	0.000	0.000	0.000	0.000
50	A	84	ALA	0	-0.011	0.015	71.725	0.000	0.000	0.000	0.000	0.000	0.000
51	A	85	ASP	-1	-0.818	-0.903	71.168	0.011	0.011	0.000	0.000	0.000	0.000
52	A	86	SER	0	-0.028	-0.019	69.002	0.000	0.000	0.000	0.000	0.000	0.000
53	A	87	VAL	0	0.012	0.007	70.863	0.000	0.000	0.000	0.000	0.000	0.000
54	A	88	GLU	-1	-0.959	-0.981	73.743	0.009	0.009	0.000	0.000	0.000	0.000
55	A	89	LYS	1	0.834	0.918	72.014	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	90	GLY	0	0.006	0.014	72.243	0.001	0.001	0.000	0.000	0.000	0.000
57	A	91	LEU	0	-0.059	-0.030	66.420	0.000	0.000	0.000	0.000	0.000	0.000
58	A	92	THR	0	0.029	-0.006	69.977	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	GLU	-1	-0.881	-0.959	68.660	0.007	0.007	0.000	0.000	0.000	0.000
60	A	94	GLU	-1	-0.799	-0.880	67.661	0.007	0.007	0.000	0.000	0.000	0.000
61	A	95	ASN	0	0.008	0.018	67.185	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	VAL	0	0.022	0.013	63.380	0.001	0.001	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.856	0.908	62.952	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	98	VAL	0	0.005	0.005	62.729	0.000	0.000	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.053	-0.021	61.157	0.001	0.001	0.000	0.000	0.000	0.000
66	A	100	PHE	0	-0.008	-0.018	57.619	0.001	0.001	0.000	0.000	0.000	0.000
67	A	101	SER	0	-0.014	-0.002	57.623	0.000	0.000	0.000	0.000	0.000	0.000
68	A	102	ASN	0	-0.005	-0.016	55.041	0.001	0.001	0.000	0.000	0.000	0.000
69	A	103	ILE	0	-0.001	-0.007	52.062	0.000	0.000	0.000	0.000	0.000	0.000
70	A	104	GLU	-1	-0.797	-0.870	53.423	0.009	0.009	0.000	0.000	0.000	0.000
71	A	105	ASP	-1	-0.838	-0.915	54.061	0.004	0.004	0.000	0.000	0.000	0.000
72	A	106	ILE	0	-0.035	-0.011	49.032	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.017	-0.010	49.488	0.000	0.000	0.000	0.000	0.000	0.000
74	A	108	GLU	-1	-0.788	-0.881	49.780	0.006	0.006	0.000	0.000	0.000	0.000
75	A	109	VAL	0	-0.034	-0.013	46.973	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	110	HIS	0	0.016	-0.005	43.547	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	111	LYS	1	0.757	0.869	45.111	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	112	ASP	-1	-0.826	-0.890	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	113	PHE	0	-0.044	-0.026	38.810	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	114	LEU	0	0.000	0.002	39.983	0.000	0.000	0.000	0.000	0.000	0.000
81	A	115	ALA	0	0.002	0.004	40.629	0.000	0.000	0.000	0.000	0.000	0.000
82	A	116	ALA	0	-0.020	-0.016	40.701	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	117	LEU	0	-0.027	-0.016	35.767	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.772	-0.865	36.118	0.015	0.015	0.000	0.000	0.000	0.000
85	A	119	TYR	0	-0.051	-0.017	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	120	CYS	0	-0.068	-0.037	33.535	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.031	-0.016	30.689	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	122	HIS	0	0.024	0.050	32.513	0.006	0.006	0.000	0.000	0.000	0.000
89	A	123	PRO	0	-0.097	-0.058	31.003	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	124	GLU	-1	-0.877	-0.954	29.849	0.036	0.036	0.000	0.000	0.000	0.000
91	A	125	PRO	0	-0.008	-0.003	28.295	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	126	GLN	0	-0.033	-0.021	25.268	0.003	0.003	0.000	0.000	0.000	0.000
93	A	127	SER	0	0.001	-0.001	20.575	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	128	GLN	0	0.027	0.006	23.220	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	129	HIS	0	0.047	0.056	24.923	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	130	GLU	-1	-0.915	-0.954	27.622	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	131	LEU	0	0.049	0.005	30.180	0.004	0.004	0.000	0.000	0.000	0.000
98	A	132	GLY	0	0.018	0.011	32.262	0.002	0.002	0.000	0.000	0.000	0.000
99	A	133	ASN	0	-0.030	-0.042	33.966	0.004	0.004	0.000	0.000	0.000	0.000
100	A	134	VAL	0	-0.022	-0.009	36.015	0.000	0.000	0.000	0.000	0.000	0.000
101	A	135	PHE	0	0.056	0.016	34.885	0.002	0.002	0.000	0.000	0.000	0.000
102	A	136	LEU	0	-0.013	-0.016	36.522	0.001	0.001	0.000	0.000	0.000	0.000
103	A	137	LYS	1	0.843	0.933	40.027	0.018	0.018	0.000	0.000	0.000	0.000
104	A	138	PHE	0	0.035	0.016	42.072	0.000	0.000	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.805	0.889	42.221	0.013	0.013	0.000	0.000	0.000	0.000
106	A	140	ASP	-1	-0.788	-0.877	43.970	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	141	LYS	1	0.846	0.917	46.964	0.002	0.002	0.000	0.000	0.000	0.000
108	A	142	PHE	0	0.000	-0.007	42.061	0.001	0.001	0.000	0.000	0.000	0.000
109	A	143	CYS	0	0.006	0.013	47.683	0.001	0.001	0.000	0.000	0.000	0.000
110	A	144	VAL	0	0.044	0.030	50.710	0.001	0.001	0.000	0.000	0.000	0.000
111	A	145	TYR	0	-0.015	-0.023	46.157	0.002	0.002	0.000	0.000	0.000	0.000
112	A	146	GLU	-1	-0.878	-0.944	50.882	0.003	0.003	0.000	0.000	0.000	0.000
113	A	147	GLU	-1	-0.842	-0.894	53.073	0.006	0.006	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.011	-0.011	52.454	0.001	0.001	0.000	0.000	0.000	0.000
115	A	149	CYS	0	-0.067	-0.053	50.966	0.001	0.001	0.000	0.000	0.000	0.000
116	A	150	SER	0	-0.020	-0.016	53.663	0.001	0.001	0.000	0.000	0.000	0.000
117	A	151	ASN	0	-0.009	-0.009	56.942	0.000	0.000	0.000	0.000	0.000	0.000
118	A	152	HIS	0	0.016	0.000	53.518	0.000	0.000	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.823	-0.876	56.870	0.014	0.014	0.000	0.000	0.000	0.000
120	A	154	LYS	1	0.872	0.911	58.256	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	155	ALA	0	-0.001	0.018	58.721	0.000	0.000	0.000	0.000	0.000	0.000
122	A	156	LEU	0	-0.037	-0.026	56.079	0.000	0.000	0.000	0.000	0.000	0.000
123	A	157	ARG	1	0.833	0.869	59.654	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.024	0.004	62.848	0.000	0.000	0.000	0.000	0.000	0.000
125	A	159	LEU	0	-0.002	-0.006	59.058	0.000	0.000	0.000	0.000	0.000	0.000
126	A	160	VAL	0	-0.026	-0.002	61.960	0.000	0.000	0.000	0.000	0.000	0.000
127	A	161	GLU	-1	-0.785	-0.882	64.227	0.013	0.013	0.000	0.000	0.000	0.000
128	A	162	LEU	0	-0.015	-0.008	65.281	0.000	0.000	0.000	0.000	0.000	0.000
129	A	163	ASN	0	-0.003	-0.010	61.384	0.000	0.000	0.000	0.000	0.000	0.000
130	A	164	LYS	1	0.804	0.899	65.836	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	165	ILE	0	-0.001	0.015	69.009	0.000	0.000	0.000	0.000	0.000	0.000
132	A	166	PRO	0	-0.028	-0.014	69.561	0.000	0.000	0.000	0.000	0.000	0.000
133	A	167	THR	0	0.000	-0.030	69.823	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	VAL	0	0.043	0.045	66.572	0.000	0.000	0.000	0.000	0.000	0.000
135	A	169	ARG	1	0.920	0.956	64.524	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	170	ALA	0	-0.027	-0.012	65.061	0.001	0.001	0.000	0.000	0.000	0.000
137	A	171	PHE	0	0.016	0.009	65.445	0.000	0.000	0.000	0.000	0.000	0.000
138	A	172	LEU	0	0.046	0.016	61.648	0.000	0.000	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.010	-0.010	60.630	0.001	0.001	0.000	0.000	0.000	0.000
140	A	174	SER	0	-0.021	0.000	61.613	0.000	0.000	0.000	0.000	0.000	0.000
141	A	175	CYS	0	-0.063	-0.031	60.675	0.000	0.000	0.000	0.000	0.000	0.000
142	A	176	MET	0	0.004	0.016	53.932	0.000	0.000	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.018	-0.003	57.584	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	LEU	0	-0.044	-0.020	59.392	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	GLY	0	-0.023	0.005	56.869	0.000	0.000	0.000	0.000	0.000	0.000
146	A	180	GLY	0	-0.013	-0.012	55.086	0.001	0.001	0.000	0.000	0.000	0.000
147	A	181	ARG	1	0.867	0.941	49.094	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	182	LYS	1	0.969	0.977	51.076	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	183	THR	0	0.041	0.002	55.683	0.000	0.000	0.000	0.000	0.000	0.000
150	A	184	THR	0	-0.024	-0.014	52.963	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.898	-0.928	50.910	0.032	0.032	0.000	0.000	0.000	0.000
152	A	186	ILE	0	-0.019	-0.012	48.127	0.000	0.000	0.000	0.000	0.000	0.000
153	A	187	PRO	0	0.005	0.015	51.551	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	LEU	0	0.050	0.012	53.811	0.000	0.000	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.796	-0.917	54.976	0.020	0.020	0.000	0.000	0.000	0.000
156	A	190	GLY	0	-0.021	-0.010	51.267	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	TYR	0	-0.019	-0.020	49.475	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.059	0.045	51.109	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	LEU	0	-0.021	0.006	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	194	SER	0	-0.041	-0.033	46.805	0.000	0.000	0.000	0.000	0.000	0.000
161	A	195	PRO	0	0.049	0.029	46.420	0.001	0.001	0.000	0.000	0.000	0.000
162	A	196	ILE	0	0.044	0.010	46.640	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	GLN	0	-0.018	-0.006	44.021	0.002	0.002	0.000	0.000	0.000	0.000
164	A	198	ARG	1	0.788	0.887	37.895	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	199	ILE	0	0.041	0.016	41.578	0.000	0.000	0.000	0.000	0.000	0.000
166	A	200	CYS	0	-0.006	-0.013	41.794	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	201	LYS	1	0.865	0.935	38.013	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	202	TYR	0	-0.008	-0.022	36.631	0.002	0.002	0.000	0.000	0.000	0.000
169	A	203	PRO	0	0.005	-0.006	35.490	0.000	0.000	0.000	0.000	0.000	0.000
170	A	204	LEU	0	-0.021	-0.008	33.711	0.000	0.000	0.000	0.000	0.000	0.000
171	A	205	LEU	0	0.044	0.028	31.713	0.001	0.001	0.000	0.000	0.000	0.000
172	A	206	LEU	0	0.017	0.011	30.635	0.000	0.000	0.000	0.000	0.000	0.000
173	A	207	LYS	1	0.942	0.974	29.692	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	208	GLU	-1	-0.751	-0.850	25.004	0.064	0.064	0.000	0.000	0.000	0.000
175	A	209	LEU	0	0.043	0.020	25.938	0.001	0.001	0.000	0.000	0.000	0.000
176	A	210	ALA	0	-0.001	0.013	25.728	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.789	0.878	23.382	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	212	ARG	1	0.783	0.896	19.886	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	213	THR	0	-0.001	-0.011	21.820	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	214	PRO	0	-0.004	0.000	18.545	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	215	GLY	0	0.042	0.011	20.674	0.000	0.000	0.000	0.000	0.000	0.000
182	A	216	LYS	1	0.921	0.960	20.159	0.200	0.200	0.000	0.000	0.000	0.000
183	A	217	HIS	0	-0.027	-0.010	22.331	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.040	0.012	23.977	0.005	0.005	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.663	-0.832	27.174	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	220	HIS	0	-0.021	0.008	25.542	0.008	0.008	0.000	0.000	0.000	0.000
187	A	221	PRO	0	0.029	0.012	27.620	0.007	0.007	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.038	0.027	30.869	0.006	0.006	0.000	0.000	0.000	0.000
189	A	223	VAL	0	0.008	-0.001	28.971	0.005	0.005	0.000	0.000	0.000	0.000
190	A	224	GLN	0	-0.024	-0.013	28.891	0.001	0.001	0.000	0.000	0.000	0.000
191	A	225	SER	0	0.014	0.013	32.075	0.005	0.005	0.000	0.000	0.000	0.000
192	A	226	ALA	0	0.035	0.011	34.660	0.003	0.003	0.000	0.000	0.000	0.000
193	A	227	LEU	0	-0.026	-0.004	32.276	0.003	0.003	0.000	0.000	0.000	0.000
194	A	228	GLN	0	-0.019	-0.015	34.498	0.005	0.005	0.000	0.000	0.000	0.000
195	A	229	ALA	0	0.029	0.036	38.318	0.001	0.001	0.000	0.000	0.000	0.000
196	A	230	MET	0	0.020	0.019	38.480	0.001	0.001	0.000	0.000	0.000	0.000
197	A	231	LYS	1	0.888	0.935	36.839	0.000	0.000	0.000	0.000	0.000	0.000
198	A	232	THR	0	-0.009	0.001	40.881	0.001	0.001	0.000	0.000	0.000	0.000
199	A	233	VAL	0	0.022	0.018	43.713	0.001	0.001	0.000	0.000	0.000	0.000
200	A	234	CYS	0	-0.059	-0.034	42.448	0.002	0.002	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.034	-0.028	44.351	0.001	0.001	0.000	0.000	0.000	0.000
202	A	236	ASN	0	0.020	0.014	46.782	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	ILE	0	0.019	0.018	46.972	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	ASN	0	-0.060	-0.012	48.079	0.000	0.000	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.778	-0.884	50.354	0.007	0.007	0.000	0.000	0.000	0.000
206	A	240	THR	0	-0.023	-0.011	52.716	0.000	0.000	0.000	0.000	0.000	0.000
207	A	241	LYS	1	0.837	0.908	52.933	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.800	0.874	50.567	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	243	GLN	0	-0.007	-0.009	56.212	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	MET	0	0.020	0.013	58.514	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	245	GLU	-1	-0.829	-0.902	57.040	0.012	0.012	0.000	0.000	0.000	0.000
212	A	246	LYS	1	0.856	0.923	58.573	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	247	LEU	0	0.029	0.024	62.338	0.000	0.000	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.775	-0.867	62.615	0.008	0.008	0.000	0.000	0.000	0.000
215	A	249	ALA	0	-0.036	-0.016	64.394	0.000	0.000	0.000	0.000	0.000	0.000
216	A	250	LEU	0	-0.041	-0.012	66.268	0.000	0.000	0.000	0.000	0.000	0.000
217	A	251	GLU	-1	-0.919	-0.961	67.448	0.005	0.005	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.042	-0.021	68.855	0.000	0.000	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.023	0.005	70.301	0.000	0.000	0.000	0.000	0.000	0.000
220	A	254	GLN	0	0.032	-0.003	72.029	0.000	0.000	0.000	0.000	0.000	0.000
221	A	255	SER	0	-0.073	-0.042	73.560	0.000	0.000	0.000	0.000	0.000	0.000
222	A	256	HIS	0	-0.052	-0.021	72.093	0.000	0.000	0.000	0.000	0.000	0.000
223	A	257	ILE	0	0.005	-0.006	75.415	0.000	0.000	0.000	0.000	0.000	0.000
224	A	258	GLU	-1	-0.810	-0.900	78.931	0.005	0.005	0.000	0.000	0.000	0.000
225	A	259	GLY	0	-0.017	-0.025	82.576	0.000	0.000	0.000	0.000	0.000	0.000
226	A	260	TRP	0	-0.020	-0.013	75.440	0.000	0.000	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.912	-0.942	81.731	0.002	0.002	0.000	0.000	0.000	0.000
228	A	262	GLY	0	-0.012	-0.008	81.062	0.000	0.000	0.000	0.000	0.000	0.000
229	A	263	SER	0	0.019	0.009	76.494	0.000	0.000	0.000	0.000	0.000	0.000
230	A	264	ASN	0	0.008	0.011	74.326	0.001	0.001	0.000	0.000	0.000	0.000
231	A	265	LEU	0	0.010	-0.002	70.831	0.000	0.000	0.000	0.000	0.000	0.000
232	A	266	THR	0	-0.001	-0.017	69.213	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	ASP	-1	-0.849	-0.900	69.639	0.002	0.002	0.000	0.000	0.000	0.000
234	A	268	ILE	0	-0.056	-0.030	70.717	0.000	0.000	0.000	0.000	0.000	0.000
235	A	269	CYS	0	-0.083	-0.018	68.379	0.000	0.000	0.000	0.000	0.000	0.000
236	A	270	THR	0	-0.021	-0.041	63.052	0.000	0.000	0.000	0.000	0.000	0.000
237	A	271	GLN	0	-0.002	-0.011	60.574	0.001	0.001	0.000	0.000	0.000	0.000
238	A	272	LEU	0	-0.021	-0.001	64.735	0.000	0.000	0.000	0.000	0.000	0.000
239	A	273	LEU	0	-0.044	-0.023	64.289	0.000	0.000	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.015	-0.006	65.145	0.001	0.001	0.000	0.000	0.000	0.000
241	A	275	GLN	0	0.009	0.005	67.782	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLY	0	0.049	0.033	70.133	0.000	0.000	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.100	-0.055	72.876	0.000	0.000	0.000	0.000	0.000	0.000
244	A	278	LEU	0	-0.003	0.022	75.136	0.000	0.000	0.000	0.000	0.000	0.000
245	A	279	LEU	0	-0.026	-0.010	78.822	0.000	0.000	0.000	0.000	0.000	0.000
246	A	280	LYN	0	0.040	0.037	82.037	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	ILE	0	0.024	0.010	83.910	0.000	0.000	0.000	0.000	0.000	0.000
248	A	282	SER	0	0.031	0.000	87.023	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ALA	0	-0.010	-0.005	88.978	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	GLY	0	0.079	0.051	92.674	0.000	0.000	0.000	0.000	0.000	0.000
251	A	285	ASN	0	-0.097	-0.046	90.590	0.000	0.000	0.000	0.000	0.000	0.000
252	A	286	ILE	0	0.061	0.034	88.031	0.000	0.000	0.000	0.000	0.000	0.000
253	A	287	GLN	0	-0.040	-0.032	86.191	0.000	0.000	0.000	0.000	0.000	0.000
254	A	288	GLU	-1	-0.800	-0.867	81.178	0.007	0.007	0.000	0.000	0.000	0.000
255	A	289	ARG	1	0.794	0.885	81.249	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	290	ALA	0	0.051	0.039	76.424	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	PHE	0	-0.013	-0.017	75.258	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	PHE	0	0.016	-0.010	71.907	0.000	0.000	0.000	0.000	0.000	0.000
259	A	293	LEU	0	0.015	0.016	68.442	0.000	0.000	0.000	0.000	0.000	0.000
260	A	294	PHE	0	0.040	0.002	68.335	0.001	0.001	0.000	0.000	0.000	0.000
261	A	295	ASP	-1	-0.705	-0.818	65.633	0.002	0.002	0.000	0.000	0.000	0.000
262	A	296	ASN	0	0.026	0.001	67.773	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	LEU	0	-0.034	-0.010	70.891	0.000	0.000	0.000	0.000	0.000	0.000
264	A	298	LEU	0	-0.004	0.015	72.422	0.000	0.000	0.000	0.000	0.000	0.000
265	A	299	VAL	0	-0.004	-0.009	74.862	0.000	0.000	0.000	0.000	0.000	0.000
266	A	300	TYR	0	-0.001	0.006	76.623	0.000	0.000	0.000	0.000	0.000	0.000
267	A	301	CYS	0	-0.019	0.001	78.671	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	LYS	1	0.920	0.955	80.927	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	303	ARG	1	0.895	0.921	78.257	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	304	LYS	1	0.782	0.893	81.184	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	323	SER	0	0.022	0.011	78.986	0.000	0.000	0.000	0.000	0.000	0.000
272	A	324	LEU	0	-0.032	-0.008	74.779	0.000	0.000	0.000	0.000	0.000	0.000
273	A	325	TYR	0	-0.006	-0.004	74.780	0.000	0.000	0.000	0.000	0.000	0.000
274	A	326	ILE	0	-0.010	-0.005	80.250	0.000	0.000	0.000	0.000	0.000	0.000
275	A	327	PHE	0	0.054	0.022	79.646	0.000	0.000	0.000	0.000	0.000	0.000
276	A	328	ARG	1	0.793	0.897	82.411	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	329	GLY	0	0.022	0.004	82.165	0.000	0.000	0.000	0.000	0.000	0.000
278	A	330	ARG	1	0.841	0.913	77.028	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	331	ILE	0	-0.072	-0.042	78.097	0.000	0.000	0.000	0.000	0.000	0.000
280	A	332	ASN	0	0.015	0.003	75.691	0.001	0.001	0.000	0.000	0.000	0.000
281	A	333	THR	0	-0.054	-0.059	71.257	0.000	0.000	0.000	0.000	0.000	0.000
282	A	334	GLU	-1	-0.845	-0.905	73.834	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	335	VAL	0	-0.063	-0.025	75.046	0.000	0.000	0.000	0.000	0.000	0.000
284	A	336	MET	0	-0.034	-0.006	74.569	0.000	0.000	0.000	0.000	0.000	0.000
285	A	337	GLU	-1	-0.931	-0.950	76.547	0.000	0.000	0.000	0.000	0.000	0.000
286	A	338	VAL	0	-0.026	-0.032	75.352	0.000	0.000	0.000	0.000	0.000	0.000
287	A	339	GLU	-1	-0.774	-0.872	76.852	0.001	0.001	0.000	0.000	0.000	0.000
288	A	340	ASN	0	0.034	-0.004	75.997	0.001	0.001	0.000	0.000	0.000	0.000
289	A	341	VAL	0	-0.017	0.000	78.000	0.000	0.000	0.000	0.000	0.000	0.000
290	A	342	GLU	-1	-0.930	-0.960	79.381	0.003	0.003	0.000	0.000	0.000	0.000
291	A	343	ASP	-1	-0.821	-0.901	78.709	0.005	0.005	0.000	0.000	0.000	0.000
292	A	344	GLY	0	0.017	0.013	81.539	0.000	0.000	0.000	0.000	0.000	0.000
293	A	345	THR	0	-0.054	-0.036	84.278	0.000	0.000	0.000	0.000	0.000	0.000
294	A	346	ALA	0	-0.008	0.002	86.682	0.000	0.000	0.000	0.000	0.000	0.000
295	A	347	ASP	-1	-0.790	-0.897	88.597	0.002	0.002	0.000	0.000	0.000	0.000
296	A	348	TYR	0	-0.002	-0.011	90.215	0.000	0.000	0.000	0.000	0.000	0.000
297	A	349	HIS	0	-0.025	0.002	87.727	0.000	0.000	0.000	0.000	0.000	0.000
298	A	350	SER	0	-0.027	-0.035	87.648	0.000	0.000	0.000	0.000	0.000	0.000
299	A	351	ASN	0	-0.105	-0.064	89.043	0.000	0.000	0.000	0.000	0.000	0.000
300	A	352	GLY	0	0.024	0.017	92.275	0.000	0.000	0.000	0.000	0.000	0.000
301	A	353	TYR	0	-0.046	-0.021	88.834	0.000	0.000	0.000	0.000	0.000	0.000
302	A	354	THR	0	0.003	0.006	87.537	0.000	0.000	0.000	0.000	0.000	0.000
303	A	355	VAL	0	0.006	-0.002	82.180	0.000	0.000	0.000	0.000	0.000	0.000
304	A	356	THR	0	-0.008	-0.014	80.776	0.000	0.000	0.000	0.000	0.000	0.000
305	A	357	ASN	0	-0.018	-0.026	76.441	0.000	0.000	0.000	0.000	0.000	0.000
306	A	358	GLY	0	0.031	0.012	77.798	0.000	0.000	0.000	0.000	0.000	0.000
307	A	359	TRP	0	-0.007	0.000	75.087	0.000	0.000	0.000	0.000	0.000	0.000
308	A	360	LYS	1	0.825	0.917	79.721	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	361	ILE	0	-0.006	0.001	77.819	0.000	0.000	0.000	0.000	0.000	0.000
310	A	362	HIS	0	-0.008	-0.016	80.743	0.000	0.000	0.000	0.000	0.000	0.000
311	A	363	ASN	0	0.019	0.004	80.984	0.000	0.000	0.000	0.000	0.000	0.000
312	A	364	THR	0	0.084	0.028	81.134	0.000	0.000	0.000	0.000	0.000	0.000
313	A	365	ALA	0	0.034	0.022	82.506	0.000	0.000	0.000	0.000	0.000	0.000
314	A	366	LYS	1	0.903	0.950	84.407	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	367	ASN	0	0.003	-0.001	86.861	0.000	0.000	0.000	0.000	0.000	0.000
316	A	368	LYS	1	0.864	0.954	86.514	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	369	TRP	0	0.048	0.026	83.152	0.000	0.000	0.000	0.000	0.000	0.000
318	A	370	PHE	0	-0.070	-0.051	80.417	0.000	0.000	0.000	0.000	0.000	0.000
319	A	371	VAL	0	0.051	0.037	83.389	0.000	0.000	0.000	0.000	0.000	0.000
320	A	372	CYS	0	-0.025	-0.004	79.051	0.000	0.000	0.000	0.000	0.000	0.000
321	A	373	MET	0	0.025	0.014	79.816	0.000	0.000	0.000	0.000	0.000	0.000
322	A	374	ALA	0	0.034	0.031	75.242	0.000	0.000	0.000	0.000	0.000	0.000
323	A	375	LYS	1	0.957	0.962	76.361	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	376	THR	0	0.003	-0.002	71.798	0.000	0.000	0.000	0.000	0.000	0.000
325	A	377	ALA	0	0.108	0.048	72.450	0.000	0.000	0.000	0.000	0.000	0.000
326	A	378	GLU	-1	-0.882	-0.929	66.687	0.008	0.008	0.000	0.000	0.000	0.000
327	A	379	GLU	-1	-0.790	-0.888	69.147	0.007	0.007	0.000	0.000	0.000	0.000
328	A	380	LYS	1	0.782	0.896	71.311	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	381	GLN	0	-0.045	-0.028	67.266	0.000	0.000	0.000	0.000	0.000	0.000
330	A	382	LYS	1	0.826	0.907	65.571	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	383	TRP	0	-0.019	-0.040	67.894	0.000	0.000	0.000	0.000	0.000	0.000
332	A	384	LEU	0	-0.005	0.008	70.271	0.000	0.000	0.000	0.000	0.000	0.000
333	A	385	ASP	-1	-0.794	-0.878	64.056	0.004	0.004	0.000	0.000	0.000	0.000
334	A	386	ALA	0	-0.024	0.002	65.624	0.000	0.000	0.000	0.000	0.000	0.000
335	A	387	ILE	0	0.003	-0.011	66.714	0.000	0.000	0.000	0.000	0.000	0.000
336	A	388	ILE	0	-0.015	-0.003	65.475	0.000	0.000	0.000	0.000	0.000	0.000
337	A	389	ARG	1	0.826	0.883	60.287	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	390	GLU	-1	-0.709	-0.814	64.430	0.001	0.001	0.000	0.000	0.000	0.000
339	A	391	ARG	1	0.887	0.942	66.712	0.000	0.000	0.000	0.000	0.000	0.000
340	A	392	GLU	-1	-0.930	-0.957	62.292	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	393	GLN	0	-0.053	-0.032	58.984	0.000	0.000	0.000	0.000	0.000	0.000
342	A	394	ARG	1	0.742	0.856	63.271	0.000	0.000	0.000	0.000	0.000	0.000
343	A	395	GLU	-1	-0.892	-0.937	66.357	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	396	SER	0	-0.096	-0.041	60.846	-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:-2:GLY)