FMO DATABASE

FMODB ID: 3JQQL

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	OptHSide
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	-4903320.613921
FMO2-HF: Nuclear repulsion	4763339.927371
FMO2-HF: Total energy	-139980.686551
FMO2-MP2: Total energy	-140386.281731

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.
-4.183	-1.197	0.248	-1.331	-1.903	0.005

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 : 0.002 / 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	0.051	0.015	2.609	1.441	3.598	0.238	-0.993	-1.403	0.003
4	A	38	ALA	0	-0.064	-0.018	3.579	-1.220	-0.498	0.011	-0.325	-0.408	0.002
5	A	39	ALA	0	0.043	0.018	5.188	-0.665	-0.558	-0.001	-0.013	-0.092	0.000
6	A	40	ALA	0	0.029	0.019	6.942	0.069	0.069	0.000	0.000	0.000	0.000
7	A	41	ARG	1	0.942	0.957	4.835	-3.333	-3.333	0.000	0.000	0.000	0.000
8	A	42	GLU	-1	-0.787	-0.848	9.581	0.230	0.230	0.000	0.000	0.000	0.000
9	A	43	SER	0	0.010	-0.007	11.067	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	44	GLU	-1	-0.895	-0.952	12.710	0.034	0.034	0.000	0.000	0.000	0.000
11	A	45	ARG	1	0.751	0.848	13.955	-0.379	-0.379	0.000	0.000	0.000	0.000
12	A	46	GLN	0	-0.004	-0.023	15.752	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	47	LEU	0	0.027	0.024	17.523	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	48	ARG	1	0.966	0.985	17.275	-0.215	-0.215	0.000	0.000	0.000	0.000
15	A	49	LEU	0	0.009	0.013	19.929	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	50	ARG	1	0.835	0.906	21.997	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	51	LEU	0	-0.007	0.000	22.924	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	52	CYS	0	-0.058	-0.024	24.162	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	53	VAL	0	0.013	0.006	26.438	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	54	LEU	0	-0.001	0.001	27.074	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	55	ASN	0	-0.004	-0.022	27.928	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	56	GLU	-1	-0.949	-0.953	30.811	0.060	0.060	0.000	0.000	0.000	0.000
23	A	57	ILE	0	-0.030	-0.006	31.864	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	58	LEU	0	0.029	0.016	34.053	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	59	GLY	0	0.014	0.010	35.118	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	60	THR	0	0.026	-0.013	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	61	GLU	-1	-0.739	-0.819	38.413	0.020	0.020	0.000	0.000	0.000	0.000
28	A	62	ARG	1	0.792	0.863	36.141	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	63	ASP	-1	-0.894	-0.943	39.853	0.037	0.037	0.000	0.000	0.000	0.000
30	A	64	TYR	0	-0.035	-0.030	42.634	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	65	VAL	0	0.047	0.015	44.419	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	66	GLY	0	-0.013	-0.007	45.565	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	67	THR	0	-0.062	-0.037	46.348	0.000	0.000	0.000	0.000	0.000	0.000
34	A	68	LEU	0	0.033	0.018	48.720	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	69	ARG	1	0.975	0.984	47.384	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	70	PHE	0	-0.039	-0.002	51.388	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	71	LEU	0	0.015	0.001	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	72	GLN	0	-0.023	-0.005	54.862	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.070	-0.060	54.985	0.000	0.000	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.008	0.009	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	75	PHE	0	-0.023	-0.018	56.462	0.000	0.000	0.000	0.000	0.000	0.000
42	A	76	LEU	0	0.031	0.020	58.798	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	77	HIS	0	0.033	-0.002	60.455	0.000	0.000	0.000	0.000	0.000	0.000
44	A	78	ARG	1	0.939	0.981	62.510	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	79	ILE	0	-0.023	-0.025	64.340	0.000	0.000	0.000	0.000	0.000	0.000
46	A	80	ARG	1	0.784	0.857	60.725	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	81	GLN	0	-0.069	-0.016	66.439	0.000	0.000	0.000	0.000	0.000	0.000
48	A	82	ASN	0	-0.026	-0.036	68.213	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	83	VAL	0	0.072	0.044	70.356	0.000	0.000	0.000	0.000	0.000	0.000
50	A	84	ALA	0	0.001	0.014	72.186	0.000	0.000	0.000	0.000	0.000	0.000
51	A	85	ASP	-1	-0.807	-0.891	71.953	0.012	0.012	0.000	0.000	0.000	0.000
52	A	86	SER	0	0.001	-0.005	69.456	0.000	0.000	0.000	0.000	0.000	0.000
53	A	87	VAL	0	0.017	0.012	71.196	0.000	0.000	0.000	0.000	0.000	0.000
54	A	88	GLU	-1	-0.959	-0.968	74.071	0.010	0.010	0.000	0.000	0.000	0.000
55	A	89	LYS	1	0.796	0.889	72.143	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	90	GLY	0	0.013	0.015	72.833	0.001	0.001	0.000	0.000	0.000	0.000
57	A	91	LEU	0	-0.062	-0.040	67.026	0.000	0.000	0.000	0.000	0.000	0.000
58	A	92	THR	0	0.007	-0.008	70.740	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	GLU	-1	-0.885	-0.965	69.398	0.009	0.009	0.000	0.000	0.000	0.000
60	A	94	GLU	-1	-0.864	-0.918	68.420	0.009	0.009	0.000	0.000	0.000	0.000
61	A	95	ASN	0	0.009	0.013	67.729	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	VAL	0	0.030	0.016	64.125	0.001	0.001	0.000	0.000	0.000	0.000
63	A	97	LYS	1	0.919	0.949	63.556	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	98	VAL	0	-0.012	-0.001	63.367	0.000	0.000	0.000	0.000	0.000	0.000
65	A	99	LEU	0	-0.060	-0.028	61.670	0.001	0.001	0.000	0.000	0.000	0.000
66	A	100	PHE	0	-0.008	-0.021	58.058	0.001	0.001	0.000	0.000	0.000	0.000
67	A	101	SER	0	-0.002	0.001	57.922	0.000	0.000	0.000	0.000	0.000	0.000
68	A	102	ASN	0	0.040	0.018	55.657	0.001	0.001	0.000	0.000	0.000	0.000
69	A	103	ILE	0	0.009	-0.001	52.351	0.000	0.000	0.000	0.000	0.000	0.000
70	A	104	GLU	-1	-0.784	-0.873	53.839	0.012	0.012	0.000	0.000	0.000	0.000
71	A	105	ASP	-1	-0.841	-0.908	54.720	0.008	0.008	0.000	0.000	0.000	0.000
72	A	106	ILE	0	-0.004	-0.003	49.523	0.000	0.000	0.000	0.000	0.000	0.000
73	A	107	LEU	0	-0.043	-0.022	49.908	0.000	0.000	0.000	0.000	0.000	0.000
74	A	108	GLU	-1	-0.851	-0.919	50.088	0.009	0.009	0.000	0.000	0.000	0.000
75	A	109	VAL	0	-0.042	-0.007	47.415	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	110	HIS	0	0.013	-0.014	43.926	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	111	LYS	1	0.819	0.912	45.459	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	112	ASP	-1	-0.820	-0.892	45.907	0.005	0.005	0.000	0.000	0.000	0.000
79	A	113	PHE	0	-0.058	-0.031	39.465	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	114	LEU	0	0.000	0.004	40.310	0.000	0.000	0.000	0.000	0.000	0.000
81	A	115	ALA	0	0.005	0.000	40.955	0.000	0.000	0.000	0.000	0.000	0.000
82	A	116	ALA	0	-0.014	-0.012	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	117	LEU	0	-0.023	-0.014	36.199	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	118	GLU	-1	-0.792	-0.868	36.562	0.021	0.021	0.000	0.000	0.000	0.000
85	A	119	TYR	0	-0.071	-0.020	37.261	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	120	CYS	0	-0.071	-0.039	33.595	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.075	-0.030	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	122	HIS	0	0.030	0.061	33.485	0.005	0.005	0.000	0.000	0.000	0.000
89	A	123	PRO	0	-0.076	-0.055	31.289	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	124	GLU	-1	-0.867	-0.955	30.048	0.040	0.040	0.000	0.000	0.000	0.000
91	A	125	PRO	0	-0.021	-0.020	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	126	GLN	0	-0.004	0.002	25.731	0.005	0.005	0.000	0.000	0.000	0.000
93	A	127	SER	0	-0.004	-0.007	21.213	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	128	GLN	0	0.031	0.004	23.740	0.001	0.001	0.000	0.000	0.000	0.000
95	A	129	HIS	0	0.022	0.037	25.528	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	130	GLU	-1	-0.912	-0.963	28.300	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	131	LEU	0	0.078	0.035	30.608	0.000	0.000	0.000	0.000	0.000	0.000
98	A	132	GLY	0	0.000	0.011	32.530	0.000	0.000	0.000	0.000	0.000	0.000
99	A	133	ASN	0	0.031	-0.005	34.335	0.001	0.001	0.000	0.000	0.000	0.000
100	A	134	VAL	0	-0.017	-0.017	36.448	0.000	0.000	0.000	0.000	0.000	0.000
101	A	135	PHE	0	0.005	-0.003	35.094	0.002	0.002	0.000	0.000	0.000	0.000
102	A	136	LEU	0	-0.025	-0.015	37.008	0.000	0.000	0.000	0.000	0.000	0.000
103	A	137	LYS	1	0.876	0.943	40.387	0.007	0.007	0.000	0.000	0.000	0.000
104	A	138	PHE	0	0.027	0.006	42.394	0.000	0.000	0.000	0.000	0.000	0.000
105	A	139	LYS	1	0.875	0.935	42.883	0.004	0.004	0.000	0.000	0.000	0.000
106	A	140	ASP	-1	-0.818	-0.893	44.609	0.001	0.001	0.000	0.000	0.000	0.000
107	A	141	LYS	1	0.849	0.927	47.222	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	142	PHE	0	0.004	-0.008	42.537	0.001	0.001	0.000	0.000	0.000	0.000
109	A	143	CYS	0	-0.008	0.002	48.133	0.001	0.001	0.000	0.000	0.000	0.000
110	A	144	VAL	0	0.068	0.039	51.118	0.000	0.000	0.000	0.000	0.000	0.000
111	A	145	TYR	0	-0.025	-0.033	46.598	0.001	0.001	0.000	0.000	0.000	0.000
112	A	146	GLU	-1	-0.920	-0.965	51.714	0.009	0.009	0.000	0.000	0.000	0.000
113	A	147	GLU	-1	-0.902	-0.932	53.768	0.009	0.009	0.000	0.000	0.000	0.000
114	A	148	TYR	0	-0.026	-0.011	53.213	0.000	0.000	0.000	0.000	0.000	0.000
115	A	149	CYS	0	-0.048	-0.044	51.729	0.001	0.001	0.000	0.000	0.000	0.000
116	A	150	SER	0	-0.020	-0.022	54.382	0.001	0.001	0.000	0.000	0.000	0.000
117	A	151	ASN	0	-0.019	-0.011	57.439	0.000	0.000	0.000	0.000	0.000	0.000
118	A	152	HIS	0	0.009	0.006	54.409	0.000	0.000	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.872	-0.928	57.729	0.016	0.016	0.000	0.000	0.000	0.000
120	A	154	LYS	1	0.866	0.921	59.184	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	155	ALA	0	0.030	0.037	59.411	0.000	0.000	0.000	0.000	0.000	0.000
122	A	156	LEU	0	-0.012	-0.005	57.000	0.000	0.000	0.000	0.000	0.000	0.000
123	A	157	ARG	1	0.866	0.898	60.491	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	158	LEU	0	-0.033	0.005	63.538	0.000	0.000	0.000	0.000	0.000	0.000
125	A	159	LEU	0	-0.023	-0.019	59.827	0.000	0.000	0.000	0.000	0.000	0.000
126	A	160	VAL	0	-0.032	-0.021	62.412	0.000	0.000	0.000	0.000	0.000	0.000
127	A	161	GLU	-1	-0.816	-0.888	64.777	0.015	0.015	0.000	0.000	0.000	0.000
128	A	162	LEU	0	0.001	-0.001	65.882	0.000	0.000	0.000	0.000	0.000	0.000
129	A	163	ASN	0	0.003	-0.007	62.204	0.000	0.000	0.000	0.000	0.000	0.000
130	A	164	LYS	1	0.807	0.904	66.710	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	165	ILE	0	0.002	0.010	69.849	0.000	0.000	0.000	0.000	0.000	0.000
132	A	166	PRO	0	-0.011	-0.006	70.228	0.000	0.000	0.000	0.000	0.000	0.000
133	A	167	THR	0	-0.002	-0.033	70.340	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	VAL	0	0.040	0.044	67.433	0.000	0.000	0.000	0.000	0.000	0.000
135	A	169	ARG	1	0.949	0.977	65.098	-0.017	-0.017	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	0.021	0.009	65.972	0.000	0.000	0.000	0.000	0.000	0.000
138	A	172	LEU	0	0.044	0.012	62.413	0.000	0.000	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.026	-0.004	61.165	0.001	0.001	0.000	0.000	0.000	0.000
140	A	174	SER	0	-0.019	-0.005	61.901	0.000	0.000	0.000	0.000	0.000	0.000
141	A	175	CYS	0	-0.068	-0.036	61.364	0.000	0.000	0.000	0.000	0.000	0.000
142	A	176	MET	0	0.033	0.022	54.375	0.000	0.000	0.000	0.000	0.000	0.000
143	A	177	LEU	0	-0.042	-0.014	58.006	0.001	0.001	0.000	0.000	0.000	0.000
144	A	178	LEU	0	-0.049	-0.024	59.716	0.000	0.000	0.000	0.000	0.000	0.000
145	A	179	GLY	0	0.001	0.018	57.410	0.000	0.000	0.000	0.000	0.000	0.000
146	A	180	GLY	0	-0.029	-0.017	55.593	0.001	0.001	0.000	0.000	0.000	0.000
147	A	181	ARG	1	0.897	0.953	49.291	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	182	LYS	1	0.971	0.975	51.354	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	183	THR	0	0.025	0.002	55.769	0.000	0.000	0.000	0.000	0.000	0.000
150	A	184	THR	0	-0.012	-0.011	53.147	0.000	0.000	0.000	0.000	0.000	0.000
151	A	185	ASP	-1	-0.958	-0.969	50.733	0.033	0.033	0.000	0.000	0.000	0.000
152	A	186	ILE	0	-0.013	-0.001	48.810	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	187	PRO	0	0.010	0.018	52.195	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	188	LEU	0	0.038	0.009	54.312	0.000	0.000	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.793	-0.921	55.454	0.022	0.022	0.000	0.000	0.000	0.000
156	A	190	GLY	0	0.013	0.007	51.723	0.000	0.000	0.000	0.000	0.000	0.000
157	A	191	TYR	0	-0.008	-0.006	49.977	0.000	0.000	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.045	0.040	51.912	0.000	0.000	0.000	0.000	0.000	0.000
159	A	193	LEU	0	-0.033	0.002	49.982	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	194	SER	0	-0.031	-0.028	47.389	0.000	0.000	0.000	0.000	0.000	0.000
161	A	195	PRO	0	0.062	0.044	46.983	0.001	0.001	0.000	0.000	0.000	0.000
162	A	196	ILE	0	0.033	0.009	47.062	0.000	0.000	0.000	0.000	0.000	0.000
163	A	197	GLN	0	-0.055	-0.025	44.599	0.001	0.001	0.000	0.000	0.000	0.000
164	A	198	ARG	1	0.802	0.889	38.416	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	199	ILE	0	0.034	0.013	42.188	0.001	0.001	0.000	0.000	0.000	0.000
166	A	200	CYS	0	-0.020	-0.013	42.531	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	201	LYS	1	0.916	0.953	38.541	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	202	TYR	0	-0.012	-0.029	37.140	0.002	0.002	0.000	0.000	0.000	0.000
169	A	203	PRO	0	0.013	0.003	36.071	0.001	0.001	0.000	0.000	0.000	0.000
170	A	204	LEU	0	-0.006	-0.004	34.251	0.001	0.001	0.000	0.000	0.000	0.000
171	A	205	LEU	0	0.039	0.021	32.363	0.003	0.003	0.000	0.000	0.000	0.000
172	A	206	LEU	0	0.027	0.016	31.283	0.001	0.001	0.000	0.000	0.000	0.000
173	A	207	LYS	1	0.939	0.979	30.050	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	208	GLU	-1	-0.739	-0.846	25.513	0.086	0.086	0.000	0.000	0.000	0.000
175	A	209	LEU	0	0.033	0.019	26.509	0.004	0.004	0.000	0.000	0.000	0.000
176	A	210	ALA	0	-0.003	0.012	26.469	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.765	0.875	23.726	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	212	ARG	1	0.793	0.893	20.453	-0.108	-0.108	0.000	0.000	0.000	0.000
179	A	213	THR	0	-0.050	-0.037	22.031	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	214	PRO	0	-0.010	-0.004	19.359	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	215	GLY	0	0.050	0.022	21.058	0.000	0.000	0.000	0.000	0.000	0.000
182	A	216	LYS	1	0.934	0.956	20.146	0.157	0.157	0.000	0.000	0.000	0.000
183	A	217	HIS	0	-0.016	-0.002	22.456	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	218	PRO	0	0.046	0.014	24.162	0.003	0.003	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.730	-0.872	27.228	0.001	0.001	0.000	0.000	0.000	0.000
186	A	220	HIS	0	0.002	0.005	25.933	0.008	0.008	0.000	0.000	0.000	0.000
187	A	221	PRO	0	0.024	0.020	28.019	0.006	0.006	0.000	0.000	0.000	0.000
188	A	222	ALA	0	0.042	0.017	31.244	0.004	0.004	0.000	0.000	0.000	0.000
189	A	223	VAL	0	0.002	0.004	29.131	0.004	0.004	0.000	0.000	0.000	0.000
190	A	224	GLN	0	-0.015	-0.008	29.571	0.001	0.001	0.000	0.000	0.000	0.000
191	A	225	SER	0	0.012	0.005	32.729	0.004	0.004	0.000	0.000	0.000	0.000
192	A	226	ALA	0	0.034	0.020	35.043	0.002	0.002	0.000	0.000	0.000	0.000
193	A	227	LEU	0	-0.030	-0.009	32.757	0.002	0.002	0.000	0.000	0.000	0.000
194	A	228	GLN	0	-0.034	-0.025	34.737	0.003	0.003	0.000	0.000	0.000	0.000
195	A	229	ALA	0	0.041	0.033	38.511	0.001	0.001	0.000	0.000	0.000	0.000
196	A	230	MET	0	0.017	0.011	38.853	0.000	0.000	0.000	0.000	0.000	0.000
197	A	231	LYS	1	0.869	0.929	36.956	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	232	THR	0	-0.005	-0.011	41.253	0.000	0.000	0.000	0.000	0.000	0.000
199	A	233	VAL	0	0.014	0.018	43.991	0.000	0.000	0.000	0.000	0.000	0.000
200	A	234	CYS	0	-0.041	-0.014	43.012	0.001	0.001	0.000	0.000	0.000	0.000
201	A	235	SER	0	-0.024	-0.016	45.462	0.000	0.000	0.000	0.000	0.000	0.000
202	A	236	ASN	0	0.045	0.024	47.202	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	ILE	0	0.017	0.021	47.560	0.000	0.000	0.000	0.000	0.000	0.000
204	A	238	ASN	0	-0.064	-0.027	48.961	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.782	-0.896	50.789	0.012	0.012	0.000	0.000	0.000	0.000
206	A	240	THR	0	-0.005	0.003	53.150	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	241	LYS	1	0.835	0.903	53.779	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	242	ARG	1	0.812	0.902	51.142	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	243	GLN	0	-0.001	-0.007	56.780	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	MET	0	0.018	0.008	58.989	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	245	GLU	-1	-0.822	-0.897	57.713	0.015	0.015	0.000	0.000	0.000	0.000
212	A	246	LYS	1	0.846	0.915	58.908	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	247	LEU	0	0.038	0.021	62.945	0.000	0.000	0.000	0.000	0.000	0.000
214	A	248	GLU	-1	-0.789	-0.876	63.786	0.011	0.011	0.000	0.000	0.000	0.000
215	A	249	ALA	0	-0.042	-0.014	65.021	0.000	0.000	0.000	0.000	0.000	0.000
216	A	250	LEU	0	-0.042	-0.017	66.929	0.000	0.000	0.000	0.000	0.000	0.000
217	A	251	GLU	-1	-0.911	-0.957	68.287	0.008	0.008	0.000	0.000	0.000	0.000
218	A	252	GLN	0	-0.038	-0.016	69.537	0.000	0.000	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.029	-0.004	71.122	0.000	0.000	0.000	0.000	0.000	0.000
220	A	254	GLN	0	0.019	-0.007	72.911	0.000	0.000	0.000	0.000	0.000	0.000
221	A	255	SER	0	-0.067	-0.032	74.207	0.000	0.000	0.000	0.000	0.000	0.000
222	A	256	HIS	0	-0.070	-0.024	72.933	0.000	0.000	0.000	0.000	0.000	0.000
223	A	257	ILE	0	0.003	-0.013	76.296	0.000	0.000	0.000	0.000	0.000	0.000
224	A	258	GLU	-1	-0.872	-0.922	79.554	0.007	0.007	0.000	0.000	0.000	0.000
225	A	259	GLY	0	0.014	-0.010	83.184	0.000	0.000	0.000	0.000	0.000	0.000
226	A	260	TRP	0	0.001	-0.008	76.413	0.000	0.000	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.908	-0.942	82.309	0.004	0.004	0.000	0.000	0.000	0.000
228	A	262	GLY	0	-0.022	-0.011	81.605	0.000	0.000	0.000	0.000	0.000	0.000
229	A	263	SER	0	0.013	0.006	77.135	0.000	0.000	0.000	0.000	0.000	0.000
230	A	264	ASN	0	0.032	0.032	75.123	0.000	0.000	0.000	0.000	0.000	0.000
231	A	265	LEU	0	0.014	-0.007	71.810	0.000	0.000	0.000	0.000	0.000	0.000
232	A	266	THR	0	0.013	0.004	69.828	0.000	0.000	0.000	0.000	0.000	0.000
233	A	267	ASP	-1	-0.901	-0.949	70.011	0.004	0.004	0.000	0.000	0.000	0.000
234	A	268	ILE	0	-0.056	-0.033	71.330	0.000	0.000	0.000	0.000	0.000	0.000
235	A	269	CYS	0	-0.079	-0.023	69.070	0.000	0.000	0.000	0.000	0.000	0.000
236	A	270	THR	0	-0.015	-0.024	63.726	0.000	0.000	0.000	0.000	0.000	0.000
237	A	271	GLN	0	-0.002	-0.009	60.780	0.002	0.002	0.000	0.000	0.000	0.000
238	A	272	LEU	0	-0.025	-0.006	65.196	0.000	0.000	0.000	0.000	0.000	0.000
239	A	273	LEU	0	-0.041	-0.011	64.583	0.000	0.000	0.000	0.000	0.000	0.000
240	A	274	LEU	0	-0.007	0.000	65.487	0.001	0.001	0.000	0.000	0.000	0.000
241	A	275	GLN	0	0.011	0.006	68.143	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	276	GLY	0	0.028	0.020	70.749	0.000	0.000	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.075	-0.029	73.461	0.000	0.000	0.000	0.000	0.000	0.000
244	A	278	LEU	0	0.016	0.020	75.708	0.000	0.000	0.000	0.000	0.000	0.000
245	A	279	LEU	0	-0.037	-0.018	79.194	0.000	0.000	0.000	0.000	0.000	0.000
246	A	280	LYN	0	0.029	0.019	82.869	0.000	0.000	0.000	0.000	0.000	0.000
247	A	281	ILE	0	0.019	0.011	84.525	0.000	0.000	0.000	0.000	0.000	0.000
248	A	282	SER	0	0.011	-0.005	87.327	0.000	0.000	0.000	0.000	0.000	0.000
249	A	283	ALA	0	-0.017	-0.011	89.207	0.000	0.000	0.000	0.000	0.000	0.000
250	A	284	GLY	0	0.072	0.045	92.479	0.000	0.000	0.000	0.000	0.000	0.000
251	A	285	ASN	0	-0.123	-0.049	91.139	0.000	0.000	0.000	0.000	0.000	0.000
252	A	286	ILE	0	0.060	0.023	88.378	0.000	0.000	0.000	0.000	0.000	0.000
253	A	287	GLN	0	-0.027	-0.019	86.828	0.000	0.000	0.000	0.000	0.000	0.000
254	A	288	GLU	-1	-0.832	-0.903	81.884	0.008	0.008	0.000	0.000	0.000	0.000
255	A	289	ARG	1	0.797	0.890	81.583	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	290	ALA	0	0.020	0.015	77.007	0.000	0.000	0.000	0.000	0.000	0.000
257	A	291	PHE	0	0.007	-0.006	75.787	0.000	0.000	0.000	0.000	0.000	0.000
258	A	292	PHE	0	0.009	-0.009	72.326	0.000	0.000	0.000	0.000	0.000	0.000
259	A	293	LEU	0	0.029	0.009	69.005	0.000	0.000	0.000	0.000	0.000	0.000
260	A	294	PHE	0	0.044	0.000	69.099	0.001	0.001	0.000	0.000	0.000	0.000
261	A	295	ASP	-1	-0.749	-0.848	66.229	0.005	0.005	0.000	0.000	0.000	0.000
262	A	296	ASN	0	0.046	0.013	68.330	0.000	0.000	0.000	0.000	0.000	0.000
263	A	297	LEU	0	-0.039	-0.015	71.417	0.000	0.000	0.000	0.000	0.000	0.000
264	A	298	LEU	0	-0.001	0.016	73.118	0.000	0.000	0.000	0.000	0.000	0.000
265	A	299	VAL	0	-0.005	-0.009	75.424	0.000	0.000	0.000	0.000	0.000	0.000
266	A	300	TYR	0	0.008	0.014	77.258	0.000	0.000	0.000	0.000	0.000	0.000
267	A	301	CYS	0	-0.010	0.007	78.968	0.000	0.000	0.000	0.000	0.000	0.000
268	A	302	LYS	1	0.916	0.944	81.367	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	303	ARG	1	0.939	0.967	78.539	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	304	LYS	1	0.830	0.934	81.951	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	323	SER	0	0.025	0.005	79.692	0.000	0.000	0.000	0.000	0.000	0.000
272	A	324	LEU	0	-0.030	-0.006	75.599	0.000	0.000	0.000	0.000	0.000	0.000
273	A	325	TYR	0	-0.018	-0.015	75.128	0.000	0.000	0.000	0.000	0.000	0.000
274	A	326	ILE	0	-0.004	-0.005	80.873	0.000	0.000	0.000	0.000	0.000	0.000
275	A	327	PHE	0	0.037	0.020	80.098	0.000	0.000	0.000	0.000	0.000	0.000
276	A	328	ARG	1	0.830	0.917	82.788	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	329	GLY	0	0.014	-0.008	82.582	0.000	0.000	0.000	0.000	0.000	0.000
278	A	330	ARG	1	0.864	0.932	77.755	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	331	ILE	0	-0.066	-0.037	78.703	0.000	0.000	0.000	0.000	0.000	0.000
280	A	332	ASN	0	0.007	-0.004	76.501	0.001	0.001	0.000	0.000	0.000	0.000
281	A	333	THR	0	-0.045	-0.061	71.830	0.000	0.000	0.000	0.000	0.000	0.000
282	A	334	GLU	-1	-0.856	-0.914	74.191	0.002	0.002	0.000	0.000	0.000	0.000
283	A	335	VAL	0	-0.067	-0.023	75.431	0.000	0.000	0.000	0.000	0.000	0.000
284	A	336	MET	0	-0.042	-0.005	74.817	0.000	0.000	0.000	0.000	0.000	0.000
285	A	337	GLU	-1	-0.922	-0.954	76.996	0.002	0.002	0.000	0.000	0.000	0.000
286	A	338	VAL	0	-0.047	-0.032	75.602	0.000	0.000	0.000	0.000	0.000	0.000
287	A	339	GLU	-1	-0.748	-0.867	76.963	0.003	0.003	0.000	0.000	0.000	0.000
288	A	340	ASN	0	0.020	-0.017	76.323	0.001	0.001	0.000	0.000	0.000	0.000
289	A	341	VAL	0	-0.022	-0.004	78.419	0.000	0.000	0.000	0.000	0.000	0.000
290	A	342	GLU	-1	-0.932	-0.956	79.836	0.005	0.005	0.000	0.000	0.000	0.000
291	A	343	ASP	-1	-0.832	-0.913	79.479	0.006	0.006	0.000	0.000	0.000	0.000
292	A	344	GLY	0	-0.006	-0.004	82.148	0.000	0.000	0.000	0.000	0.000	0.000
293	A	345	THR	0	-0.068	-0.040	84.669	0.000	0.000	0.000	0.000	0.000	0.000
294	A	346	ALA	0	-0.005	-0.011	87.179	0.000	0.000	0.000	0.000	0.000	0.000
295	A	347	ASP	-1	-0.801	-0.910	89.139	0.004	0.004	0.000	0.000	0.000	0.000
296	A	348	TYR	0	-0.013	-0.026	90.640	0.000	0.000	0.000	0.000	0.000	0.000
297	A	349	HIS	0	-0.030	0.002	88.212	0.000	0.000	0.000	0.000	0.000	0.000
298	A	350	SER	0	-0.016	-0.008	88.146	0.000	0.000	0.000	0.000	0.000	0.000
299	A	351	ASN	0	-0.085	-0.053	89.676	0.000	0.000	0.000	0.000	0.000	0.000
300	A	352	GLY	0	0.037	0.032	92.448	0.000	0.000	0.000	0.000	0.000	0.000
301	A	353	TYR	0	-0.050	-0.026	89.327	0.000	0.000	0.000	0.000	0.000	0.000
302	A	354	THR	0	0.016	0.010	87.933	0.000	0.000	0.000	0.000	0.000	0.000
303	A	355	VAL	0	-0.006	0.005	82.649	0.000	0.000	0.000	0.000	0.000	0.000
304	A	356	THR	0	0.005	0.002	80.905	0.000	0.000	0.000	0.000	0.000	0.000
305	A	357	ASN	0	-0.019	-0.035	76.642	0.000	0.000	0.000	0.000	0.000	0.000
306	A	358	GLY	0	0.020	0.002	78.557	0.000	0.000	0.000	0.000	0.000	0.000
307	A	359	TRP	0	0.003	0.000	75.639	0.000	0.000	0.000	0.000	0.000	0.000
308	A	360	LYS	1	0.834	0.918	80.436	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	361	ILE	0	-0.007	0.000	78.224	0.000	0.000	0.000	0.000	0.000	0.000
310	A	362	HIS	0	0.005	0.002	81.184	0.000	0.000	0.000	0.000	0.000	0.000
311	A	363	ASN	0	0.005	0.001	81.576	0.000	0.000	0.000	0.000	0.000	0.000
312	A	364	THR	0	0.097	0.030	81.702	0.000	0.000	0.000	0.000	0.000	0.000
313	A	365	ALA	0	0.018	0.022	83.084	0.000	0.000	0.000	0.000	0.000	0.000
314	A	366	LYS	1	0.907	0.945	84.946	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	367	ASN	0	-0.001	0.006	86.924	0.000	0.000	0.000	0.000	0.000	0.000
316	A	368	LYS	1	0.868	0.952	86.874	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	369	TRP	0	0.051	0.019	83.733	0.000	0.000	0.000	0.000	0.000	0.000
318	A	370	PHE	0	-0.086	-0.063	81.142	0.000	0.000	0.000	0.000	0.000	0.000
319	A	371	VAL	0	0.063	0.040	83.937	0.000	0.000	0.000	0.000	0.000	0.000
320	A	372	CYS	0	-0.033	0.005	79.451	0.000	0.000	0.000	0.000	0.000	0.000
321	A	373	MET	0	0.033	0.013	80.254	0.000	0.000	0.000	0.000	0.000	0.000
322	A	374	ALA	0	0.044	0.028	75.948	0.000	0.000	0.000	0.000	0.000	0.000
323	A	375	LYS	1	0.958	0.969	77.033	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	376	THR	0	0.010	0.000	72.264	0.000	0.000	0.000	0.000	0.000	0.000
325	A	377	ALA	0	0.093	0.041	72.640	0.000	0.000	0.000	0.000	0.000	0.000
326	A	378	GLU	-1	-0.921	-0.968	66.741	0.011	0.011	0.000	0.000	0.000	0.000
327	A	379	GLU	-1	-0.793	-0.884	69.524	0.009	0.009	0.000	0.000	0.000	0.000
328	A	380	LYS	1	0.824	0.940	71.656	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	381	GLN	0	-0.050	-0.032	67.422	0.000	0.000	0.000	0.000	0.000	0.000
330	A	382	LYS	1	0.870	0.936	66.226	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	383	TRP	0	-0.028	-0.040	68.260	0.000	0.000	0.000	0.000	0.000	0.000
332	A	384	LEU	0	-0.010	-0.002	70.607	0.000	0.000	0.000	0.000	0.000	0.000
333	A	385	ASP	-1	-0.818	-0.895	64.588	0.007	0.007	0.000	0.000	0.000	0.000
334	A	386	ALA	0	-0.045	-0.016	66.090	0.000	0.000	0.000	0.000	0.000	0.000
335	A	387	ILE	0	-0.010	-0.017	67.160	0.000	0.000	0.000	0.000	0.000	0.000
336	A	388	ILE	0	-0.019	-0.003	66.133	0.000	0.000	0.000	0.000	0.000	0.000
337	A	389	ARG	1	0.904	0.942	59.768	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	390	GLU	-1	-0.719	-0.804	64.785	0.004	0.004	0.000	0.000	0.000	0.000
339	A	391	ARG	1	0.909	0.936	66.866	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	392	GLU	-1	-0.965	-0.971	62.584	0.002	0.002	0.000	0.000	0.000	0.000
341	A	393	GLN	0	-0.067	-0.044	59.652	0.000	0.000	0.000	0.000	0.000	0.000
342	A	394	ARG	1	0.788	0.880	63.825	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	395	GLU	-1	-0.974	-0.973	66.646	0.001	0.001	0.000	0.000	0.000	0.000
344	A	396	SER	0	-0.039	-0.009	61.556	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)