FMO DATABASE

FMODB ID: 3JJ6L

Calculation Name: 2HF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HF2

Chain ID: A

ChEMBL ID:

UniProt ID: P75792

Base Structure: X-ray

Registration Date: 2023-09-21

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3650893.92407
FMO2-HF: Nuclear repulsion	3544856.0003
FMO2-HF: Total energy	-106037.92377
FMO2-MP2: Total energy	-106349.122867

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:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-7.46	-1.677	1.012	-2.445	-4.349	-0.01

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.014

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	VAL	0	0.069	0.026	3.810	-1.486	-0.033	-0.019	-0.632	-0.802	0.002
4	A	4	LYS	1	0.915	0.955	6.191	-0.960	-0.960	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.018	0.013	8.406	0.021	0.021	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.004	0.011	10.185	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.021	-0.016	12.865	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.021	-0.016	15.336	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.691	-0.817	18.141	-0.066	-0.066	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.047	-0.045	21.279	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.823	-0.914	24.515	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.043	0.044	25.581	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.047	-0.041	19.999	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.019	-0.020	20.662	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.071	-0.017	23.027	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.044	0.033	26.807	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.795	-0.901	28.871	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.093	-0.042	31.995	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.816	0.908	30.778	0.068	0.068	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.015	0.001	30.585	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.022	0.000	25.540	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.022	-0.022	26.171	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.005	-0.009	26.262	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.022	0.004	27.065	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.830	0.912	20.657	0.133	0.133	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.045	0.013	19.610	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.013	0.029	22.416	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.001	-0.001	23.749	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.033	-0.039	19.075	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.043	-0.053	17.911	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.053	-0.038	19.726	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.905	-0.962	17.201	0.064	0.064	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.001	0.000	13.836	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.865	0.934	15.576	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.905	0.963	17.785	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.840	0.932	9.911	0.075	0.075	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.024	-0.001	12.943	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.103	-0.045	10.473	0.050	0.050	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.901	0.973	12.567	-0.185	-0.185	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.035	0.012	13.858	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.016	-0.022	15.249	0.024	0.024	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.046	0.038	17.788	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.030	-0.023	19.123	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.007	-0.024	21.094	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.017	0.006	24.529	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.030	-0.011	27.666	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.047	0.011	28.939	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.020	-0.004	27.038	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.046	-0.002	29.842	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.030	0.028	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.001	0.014	25.276	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.003	-0.010	27.559	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.070	-0.015	29.281	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.041	0.023	28.231	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.036	-0.017	23.907	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.033	0.024	28.212	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.887	-0.950	29.049	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.037	-0.040	23.393	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.835	0.928	24.902	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.837	-0.919	26.361	0.030	0.030	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.856	-0.889	21.013	0.090	0.090	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.018	-0.001	20.247	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.070	-0.038	18.664	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.017	-0.016	20.738	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.041	-0.010	19.266	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.033	0.003	22.393	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.843	-0.932	26.023	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.007	-0.019	25.074	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.009	0.009	23.765	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.031	-0.005	24.567	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.003	0.003	26.836	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.004	0.002	21.083	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.014	0.008	23.527	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.818	-0.921	19.285	0.126	0.126	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.009	0.006	20.368	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.058	0.044	23.817	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.884	0.948	25.927	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.042	0.014	25.778	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.053	-0.014	20.453	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.018	-0.035	24.242	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.823	0.896	25.981	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.013	0.016	28.972	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.906	-0.957	30.568	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.003	0.021	34.276	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.001	-0.043	37.352	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.848	0.881	39.934	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.010	-0.006	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.764	-0.851	38.210	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.023	0.012	41.188	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.899	0.971	42.955	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.038	-0.022	44.294	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.013	0.010	40.870	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.013	0.002	44.319	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.020	0.011	46.915	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.784	-0.894	46.498	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.014	0.005	43.886	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.019	0.005	48.195	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.776	0.874	50.794	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.897	-0.944	51.298	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.910	0.951	50.716	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.053	-0.032	46.487	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.004	0.038	48.554	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.002	-0.024	49.037	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.002	0.002	44.359	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.015	-0.003	41.212	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.019	-0.004	40.986	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.021	-0.016	36.335	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.046	0.015	37.241	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.039	-0.019	32.689	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.039	-0.021	35.472	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.121	-0.077	38.200	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.033	0.048	39.473	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.048	-0.062	40.771	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.028	0.018	44.181	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.039	0.023	47.096	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.898	-0.978	50.562	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.025	-0.012	53.320	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.016	0.010	51.201	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.025	0.010	52.749	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.860	-0.935	52.849	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.037	-0.019	53.096	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.023	0.006	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.052	0.018	48.419	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.011	-0.006	48.392	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.026	-0.010	45.992	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.019	0.019	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.002	-0.007	43.377	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.882	0.949	43.832	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.046	-0.022	39.997	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.012	0.012	37.472	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.023	0.018	37.123	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.930	0.967	39.243	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.019	0.013	41.350	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.850	0.932	42.943	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.033	0.013	46.572	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.049	-0.019	47.492	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.936	50.365	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.820	-0.935	51.698	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.005	-0.003	45.556	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.062	-0.029	46.622	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.794	-0.875	48.655	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.060	-0.010	43.346	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.929	-0.951	43.619	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.780	-0.873	38.566	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.027	-0.001	35.841	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.018	0.001	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.015	-0.022	32.371	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.886	0.942	32.786	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.010	0.007	36.172	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.003	-0.006	38.685	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.013	-0.012	40.470	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.007	0.003	43.527	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.051	-0.020	45.145	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.026	-0.003	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.836	-0.938	45.997	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.915	-0.951	47.265	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.037	-0.018	49.767	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.003	0.018	42.922	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.006	-0.004	44.590	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.055	0.027	45.671	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.013	-0.003	45.059	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.010	-0.008	40.245	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.889	-0.934	42.987	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.780	0.880	44.849	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.024	-0.037	42.768	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.000	0.008	37.264	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.008	0.001	41.237	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.061	-0.034	43.845	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.019	-0.003	41.021	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.851	-0.922	38.545	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.060	-0.024	36.524	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.060	-0.015	37.148	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.090	-0.059	35.781	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.964	1.001	32.304	0.037	0.037	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.012	0.003	36.275	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.037	-0.029	33.437	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.038	0.019	36.755	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.017	-0.004	36.198	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	-0.004	37.436	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.002	-0.005	39.600	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.059	0.032	43.124	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.007	-0.012	40.720	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.049	-0.021	40.067	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.855	-0.922	35.498	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.046	-0.017	37.654	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.048	0.011	30.918	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.069	0.033	31.095	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.003	-0.008	30.734	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.006	0.012	27.838	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.088	-0.030	25.775	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.065	0.034	22.998	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.843	0.920	20.087	0.103	0.103	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.035	0.021	17.704	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.023	0.000	17.612	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.037	0.021	19.781	0.017	0.017	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.027	0.002	14.239	0.016	0.016	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.025	-0.019	14.951	0.018	0.018	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.849	0.931	16.036	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.008	0.010	16.205	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.010	-0.001	10.473	0.028	0.028	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.970	0.990	13.353	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.900	0.960	15.674	-0.149	-0.149	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.068	-0.052	13.107	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.912	-0.936	13.127	0.379	0.379	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.059	-0.027	8.051	0.143	0.143	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.033	0.012	6.377	-0.190	-0.190	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.060	0.012	7.282	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.001	-0.022	3.779	-0.445	-0.200	0.000	-0.025	-0.220	0.000
209	A	209	ASN	0	-0.069	-0.031	3.518	-2.415	-1.484	0.020	-0.446	-0.505	-0.003
210	A	210	VAL	0	0.017	0.017	4.847	0.154	0.186	-0.001	-0.002	-0.028	0.000
211	A	211	VAL	0	0.003	0.012	7.945	-0.174	-0.174	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.024	-0.006	9.787	0.106	0.106	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.006	0.000	13.114	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.031	0.009	16.051	0.029	0.029	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.858	-0.941	19.229	-0.132	-0.132	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.052	0.038	22.371	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.053	0.005	23.259	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.028	-0.024	24.058	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.736	-0.864	19.576	-0.122	-0.122	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.000	-0.001	18.943	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.935	-0.974	18.187	-0.098	-0.098	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.030	-0.017	15.825	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.027	-0.010	14.435	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.954	0.976	13.395	0.101	0.101	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.070	-0.026	12.073	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.023	0.000	9.973	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.880	0.953	2.924	-0.033	0.883	0.074	-0.237	-0.753	0.002
228	A	228	TYR	0	-0.068	-0.063	2.584	-1.454	0.752	0.938	-1.103	-2.041	-0.011
229	A	229	SER	0	0.040	0.034	8.089	0.064	0.064	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.002	-0.018	10.169	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.036	0.024	14.551	0.033	0.033	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.028	0.006	18.224	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.028	0.013	20.831	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.029	-0.022	23.184	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.007	0.018	22.309	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.025	0.012	24.289	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.817	-0.920	23.057	-0.172	-0.172	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.008	-0.007	22.808	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.053	-0.013	19.991	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.870	0.927	19.086	0.135	0.135	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.091	-0.048	18.246	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.080	-0.022	16.605	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.038	-0.015	14.470	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.940	0.974	7.093	0.523	0.523	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.026	-0.001	7.243	-0.115	-0.115	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.037	0.022	13.390	0.031	0.031	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.057	-0.039	16.188	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.812	-0.894	18.544	-0.170	-0.170	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.816	-0.896	21.999	-0.123	-0.123	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.018	-0.040	24.532	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.058	-0.042	25.434	0.013	0.013	0.000	0.000	0.000	0.000
252	A	252	HIS	1	0.789	0.868	25.997	0.115	0.115	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.782	-0.870	23.628	-0.105	-0.105	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.079	0.052	21.109	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.066	0.027	18.295	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.009	-0.005	17.672	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	257	ASN	0	0.033	0.015	18.533	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.003	0.016	12.897	-0.029	-0.029	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	-0.011	13.740	-0.048	-0.048	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.042	-0.033	14.751	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.053	0.037	12.502	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.034	-0.019	9.666	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.077	-0.043	11.145	0.035	0.035	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.847	-0.922	13.940	-0.162	-0.162	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.086	-0.025	9.286	0.019	0.019	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.052	0.045	10.417	-0.037	-0.037	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.016	0.018	9.433	-0.121	-0.121	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.064	-0.044	6.777	0.117	0.117	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.013	-0.035	5.632	-0.459	-0.459	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.011	0.018	5.760	-0.152	-0.152	0.000	0.000	0.000	0.000

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