FMO DATABASE

FMODB ID: 6NGNZ

Calculation Name: 3HKX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HKX

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWZ1

Base Structure: X-ray

Registration Date: 2023-06-22

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3336558.519019
FMO2-HF: Nuclear repulsion	3238941.874652
FMO2-HF: Total energy	-97616.644367
FMO2-MP2: Total energy	-97903.758553

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:-9:SER)

Summations of interaction energy for fragment #1(A:-9:SER)

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.
-4.076	-1.574	-0.008	-1.202	-1.29	0.002

Interaction energy analysis for fragmet #1(A:-9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.002

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	-7	GLY	0	0.011	0.021	3.329	-0.670	1.615	-0.006	-1.192	-1.087	0.002
4	A	-6	LEU	0	-0.014	-0.014	5.312	-0.424	-0.311	-0.001	-0.007	-0.105	0.000
5	A	-5	VAL	0	0.042	0.028	9.047	-0.281	-0.281	0.000	0.000	0.000	0.000
6	A	-4	ILE	0	-0.016	0.005	9.611	0.217	0.217	0.000	0.000	0.000	0.000
7	A	-3	ARG	1	0.913	0.937	12.328	0.272	0.272	0.000	0.000	0.000	0.000
8	A	-2	GLY	0	0.025	0.018	15.738	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	-1	SER	0	0.002	-0.010	13.851	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	0	HIS	1	0.792	0.865	15.924	0.425	0.425	0.000	0.000	0.000	0.000
11	A	1	MET	0	0.002	0.030	15.551	0.060	0.060	0.000	0.000	0.000	0.000
12	A	2	ARG	1	0.720	0.842	7.150	1.251	1.251	0.000	0.000	0.000	0.000
13	A	3	ILE	0	-0.014	-0.004	11.470	0.155	0.155	0.000	0.000	0.000	0.000
14	A	4	ALA	0	0.028	0.003	10.093	-0.247	-0.247	0.000	0.000	0.000	0.000
15	A	5	LEU	0	-0.008	-0.005	10.560	0.101	0.101	0.000	0.000	0.000	0.000
16	A	6	MET	0	-0.034	-0.003	11.389	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	7	GLN	0	0.012	0.026	12.953	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	8	HIS	0	-0.029	-0.055	14.444	0.069	0.069	0.000	0.000	0.000	0.000
19	A	9	THR	0	0.000	0.002	17.168	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	10	ALA	0	-0.014	0.004	20.795	0.007	0.007	0.000	0.000	0.000	0.000
21	A	11	ARG	1	0.859	0.908	23.382	-0.025	-0.025	0.000	0.000	0.000	0.000
22	A	12	PRO	0	0.005	-0.007	26.937	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	13	LEU	0	-0.058	-0.020	30.039	0.006	0.006	0.000	0.000	0.000	0.000
24	A	14	ASP	-1	-0.833	-0.905	28.798	0.016	0.016	0.000	0.000	0.000	0.000
25	A	15	PRO	0	0.038	0.009	27.733	0.000	0.000	0.000	0.000	0.000	0.000
26	A	16	GLN	0	-0.030	0.001	27.059	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	17	HIS	0	-0.010	-0.013	22.965	0.012	0.012	0.000	0.000	0.000	0.000
28	A	18	ASN	0	-0.021	-0.006	22.985	0.008	0.008	0.000	0.000	0.000	0.000
29	A	19	LEU	0	0.018	0.006	22.150	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	20	ASP	-1	-0.803	-0.890	22.325	0.005	0.005	0.000	0.000	0.000	0.000
31	A	21	LEU	0	-0.015	-0.002	18.121	0.003	0.003	0.000	0.000	0.000	0.000
32	A	22	ILE	0	-0.008	-0.012	17.658	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	23	ASP	-1	-0.783	-0.864	17.992	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	24	ASP	-1	-0.881	-0.942	16.312	0.059	0.059	0.000	0.000	0.000	0.000
35	A	25	ALA	0	-0.070	-0.036	13.669	0.002	0.002	0.000	0.000	0.000	0.000
36	A	26	ALA	0	0.021	-0.009	13.394	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	27	ALA	0	-0.010	0.002	14.927	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	28	ARG	1	0.978	0.985	7.871	-0.231	-0.231	0.000	0.000	0.000	0.000
39	A	29	ALA	0	-0.016	0.004	9.641	-0.086	-0.086	0.000	0.000	0.000	0.000
40	A	30	SER	0	0.002	0.006	11.024	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	31	GLU	-1	-0.914	-0.969	10.667	0.121	0.121	0.000	0.000	0.000	0.000
42	A	32	GLN	0	-0.097	-0.033	5.168	-0.613	-0.509	-0.001	-0.003	-0.098	0.000
43	A	33	GLY	0	-0.004	0.002	8.443	-0.216	-0.216	0.000	0.000	0.000	0.000
44	A	34	ALA	0	-0.028	-0.024	10.413	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	35	GLN	0	0.022	0.012	12.176	0.077	0.077	0.000	0.000	0.000	0.000
46	A	36	LEU	0	-0.030	-0.013	14.706	0.056	0.056	0.000	0.000	0.000	0.000
47	A	37	LEU	0	-0.022	0.004	12.830	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	38	LEU	0	-0.020	-0.002	14.858	0.049	0.049	0.000	0.000	0.000	0.000
49	A	39	THR	0	-0.025	-0.038	15.673	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	40	PRO	0	0.028	0.015	17.736	0.000	0.000	0.000	0.000	0.000	0.000
51	A	41	GLU	-1	-0.756	-0.885	20.318	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	42	LEU	0	-0.032	-0.012	24.079	0.012	0.012	0.000	0.000	0.000	0.000
53	A	43	PHE	0	-0.008	0.006	19.764	0.012	0.012	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.048	0.019	23.877	0.013	0.013	0.000	0.000	0.000	0.000
55	A	45	PHE	0	-0.029	-0.024	26.049	0.012	0.012	0.000	0.000	0.000	0.000
56	A	46	GLY	0	0.045	0.037	26.042	0.009	0.009	0.000	0.000	0.000	0.000
57	A	47	TYR	0	-0.039	-0.060	26.238	0.000	0.000	0.000	0.000	0.000	0.000
58	A	48	VAL	0	-0.030	-0.018	28.058	0.006	0.006	0.000	0.000	0.000	0.000
59	A	49	PRO	0	0.058	0.031	31.037	0.004	0.004	0.000	0.000	0.000	0.000
60	A	50	SER	0	0.041	0.016	33.820	0.002	0.002	0.000	0.000	0.000	0.000
61	A	51	GLN	0	-0.013	-0.007	34.857	0.005	0.005	0.000	0.000	0.000	0.000
62	A	52	ILE	0	0.026	0.014	30.488	0.002	0.002	0.000	0.000	0.000	0.000
63	A	53	CYS	0	-0.080	-0.025	35.089	0.002	0.002	0.000	0.000	0.000	0.000
64	A	54	ALA	0	-0.002	-0.011	38.411	0.002	0.002	0.000	0.000	0.000	0.000
65	A	55	GLN	0	-0.066	-0.036	37.526	0.005	0.005	0.000	0.000	0.000	0.000
66	A	56	VAL	0	-0.014	0.022	34.004	0.002	0.002	0.000	0.000	0.000	0.000
67	A	57	SER	0	0.060	0.028	37.260	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	58	ALA	0	0.054	0.013	37.317	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	59	GLU	-1	-0.952	-0.970	37.075	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	60	GLN	0	0.035	0.012	35.018	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	61	VAL	0	-0.015	0.002	32.408	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	62	ASP	-1	-0.830	-0.922	32.180	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	63	ALA	0	-0.001	0.011	33.030	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	64	ALA	0	-0.016	-0.014	29.042	0.000	0.000	0.000	0.000	0.000	0.000
75	A	65	ARG	1	0.818	0.870	28.389	0.081	0.081	0.000	0.000	0.000	0.000
76	A	66	SER	0	-0.019	-0.013	28.612	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	67	ARG	1	0.775	0.870	23.803	0.016	0.016	0.000	0.000	0.000	0.000
78	A	68	LEU	0	-0.024	-0.010	23.065	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	69	ARG	1	0.844	0.887	24.432	0.072	0.072	0.000	0.000	0.000	0.000
80	A	70	GLY	0	-0.042	-0.006	26.402	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	71	ILE	0	-0.007	0.003	20.445	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	72	ALA	0	-0.002	0.005	21.071	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	73	ARG	1	0.811	0.892	21.833	0.043	0.043	0.000	0.000	0.000	0.000
84	A	74	ASP	-1	-0.855	-0.909	23.473	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	75	ARG	1	0.778	0.872	17.815	0.016	0.016	0.000	0.000	0.000	0.000
86	A	76	GLY	0	-0.003	0.019	18.115	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	77	ILE	0	-0.055	-0.029	14.241	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	78	ALA	0	-0.004	0.009	18.612	0.018	0.018	0.000	0.000	0.000	0.000
89	A	79	LEU	0	-0.020	-0.014	18.192	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	80	VAL	0	0.012	0.004	19.322	0.014	0.014	0.000	0.000	0.000	0.000
91	A	81	TRP	0	0.005	0.007	20.137	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	82	SER	0	-0.023	-0.023	22.805	0.000	0.000	0.000	0.000	0.000	0.000
93	A	83	LEU	0	-0.021	0.000	25.574	0.009	0.009	0.000	0.000	0.000	0.000
94	A	84	PRO	0	0.017	0.009	28.842	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	85	GLY	0	0.024	0.029	32.445	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	86	PRO	0	-0.014	-0.016	34.621	0.005	0.005	0.000	0.000	0.000	0.000
97	A	87	GLU	-1	-0.865	-0.946	36.742	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	88	GLY	0	0.018	0.000	39.452	0.001	0.001	0.000	0.000	0.000	0.000
99	A	89	PRO	0	-0.015	-0.015	39.664	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	90	GLU	-1	-0.865	-0.931	40.102	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	91	GLN	0	-0.110	-0.067	41.856	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	92	ARG	1	0.832	0.953	36.190	0.047	0.047	0.000	0.000	0.000	0.000
103	A	93	GLY	0	0.087	0.040	35.472	0.001	0.001	0.000	0.000	0.000	0.000
104	A	94	ILE	0	-0.056	-0.011	29.323	0.002	0.002	0.000	0.000	0.000	0.000
105	A	95	THR	0	-0.031	-0.027	30.216	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	96	ALA	0	0.005	-0.001	25.095	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	97	GLU	-1	-0.752	-0.829	25.605	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	98	LEU	0	-0.013	-0.001	21.836	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	99	ALA	0	0.000	0.004	23.624	0.015	0.015	0.000	0.000	0.000	0.000
110	A	100	ASP	-1	-0.792	-0.920	22.822	-0.157	-0.157	0.000	0.000	0.000	0.000
111	A	101	GLU	-1	-0.896	-0.940	21.155	-0.151	-0.151	0.000	0.000	0.000	0.000
112	A	102	HIS	0	-0.079	-0.046	22.800	0.029	0.029	0.000	0.000	0.000	0.000
113	A	103	GLY	0	0.023	0.018	25.595	0.014	0.014	0.000	0.000	0.000	0.000
114	A	104	GLU	-1	-0.945	-0.950	26.791	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	105	VAL	0	-0.022	-0.024	27.560	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	106	LEU	0	-0.026	-0.002	25.173	0.004	0.004	0.000	0.000	0.000	0.000
117	A	107	ALA	0	-0.039	-0.024	27.497	0.001	0.001	0.000	0.000	0.000	0.000
118	A	108	SER	0	-0.004	-0.018	28.200	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	109	TYR	0	-0.093	-0.067	28.348	0.001	0.001	0.000	0.000	0.000	0.000
120	A	110	GLN	0	-0.019	-0.015	30.632	0.002	0.002	0.000	0.000	0.000	0.000
121	A	111	LYS	1	0.762	0.864	28.778	0.117	0.117	0.000	0.000	0.000	0.000
122	A	112	VAL	0	-0.020	0.012	31.563	0.009	0.009	0.000	0.000	0.000	0.000
123	A	113	GLN	0	-0.017	-0.006	31.713	0.013	0.013	0.000	0.000	0.000	0.000
124	A	114	LEU	0	0.011	0.004	32.038	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	115	TYR	0	-0.003	-0.023	30.675	0.004	0.004	0.000	0.000	0.000	0.000
126	A	116	GLY	0	0.015	0.007	33.061	0.005	0.005	0.000	0.000	0.000	0.000
127	A	117	PRO	0	-0.055	-0.033	35.653	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	118	GLU	-1	-0.870	-0.954	35.071	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	119	GLU	-1	-0.730	-0.825	30.634	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	120	LYS	1	0.909	0.962	35.407	0.080	0.080	0.000	0.000	0.000	0.000
131	A	121	ALA	0	-0.059	-0.016	38.728	0.002	0.002	0.000	0.000	0.000	0.000
132	A	122	ALA	0	-0.054	-0.031	36.532	0.004	0.004	0.000	0.000	0.000	0.000
133	A	123	PHE	0	-0.015	-0.010	32.694	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	124	VAL	0	0.017	0.010	37.495	0.000	0.000	0.000	0.000	0.000	0.000
135	A	125	PRO	0	-0.011	-0.008	36.449	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	126	GLY	0	0.008	0.012	35.251	0.003	0.003	0.000	0.000	0.000	0.000
137	A	127	GLU	-1	-0.905	-0.957	36.241	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	128	GLN	0	-0.090	-0.059	36.074	0.001	0.001	0.000	0.000	0.000	0.000
139	A	129	PRO	0	-0.003	0.004	34.578	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	130	PRO	0	0.040	0.031	29.212	0.004	0.004	0.000	0.000	0.000	0.000
141	A	131	PRO	0	-0.008	0.014	28.473	0.003	0.003	0.000	0.000	0.000	0.000
142	A	132	VAL	0	-0.029	-0.012	28.009	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	133	LEU	0	-0.018	-0.005	25.975	0.016	0.016	0.000	0.000	0.000	0.000
144	A	134	SER	0	-0.039	-0.038	26.352	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	135	TRP	0	0.033	0.003	17.634	0.006	0.006	0.000	0.000	0.000	0.000
146	A	136	GLY	0	0.048	0.021	20.581	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	137	GLY	0	-0.037	-0.018	21.052	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	138	ARG	1	0.842	0.911	18.236	0.475	0.475	0.000	0.000	0.000	0.000
149	A	139	GLN	0	0.035	0.040	23.846	0.006	0.006	0.000	0.000	0.000	0.000
150	A	140	LEU	0	0.056	0.034	20.230	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	141	SER	0	-0.011	-0.034	23.521	0.029	0.029	0.000	0.000	0.000	0.000
152	A	142	LEU	0	-0.007	0.002	23.438	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	143	LEU	0	-0.020	-0.009	24.680	0.013	0.013	0.000	0.000	0.000	0.000
154	A	144	VAL	0	0.011	-0.015	24.877	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	145	CYS	0	-0.009	0.011	24.435	0.009	0.009	0.000	0.000	0.000	0.000
156	A	146	TYR	0	0.014	0.018	25.423	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	147	ASP	-1	-0.708	-0.845	27.806	-0.144	-0.144	0.000	0.000	0.000	0.000
158	A	148	VAL	0	-0.046	-0.031	23.000	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	149	GLU	-1	-0.839	-0.936	26.350	-0.160	-0.160	0.000	0.000	0.000	0.000
160	A	150	PHE	0	-0.018	0.008	27.915	0.005	0.005	0.000	0.000	0.000	0.000
161	A	151	PRO	0	-0.009	-0.001	29.919	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	152	GLU	-1	-0.887	-0.968	31.040	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	153	MET	0	-0.015	0.014	29.984	0.002	0.002	0.000	0.000	0.000	0.000
164	A	154	VAL	0	0.037	0.016	25.553	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	155	ARG	1	0.844	0.931	28.354	0.174	0.174	0.000	0.000	0.000	0.000
166	A	156	ALA	0	-0.025	-0.013	31.184	0.003	0.003	0.000	0.000	0.000	0.000
167	A	157	ALA	0	0.031	0.014	27.758	0.003	0.003	0.000	0.000	0.000	0.000
168	A	158	ALA	0	0.021	0.005	28.181	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	159	ALA	0	-0.083	-0.041	29.488	0.004	0.004	0.000	0.000	0.000	0.000
170	A	160	ARG	1	0.844	0.924	32.000	0.147	0.147	0.000	0.000	0.000	0.000
171	A	161	GLY	0	0.002	0.008	30.702	0.002	0.002	0.000	0.000	0.000	0.000
172	A	162	ALA	0	-0.048	-0.027	25.948	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	163	GLN	0	0.001	-0.008	23.378	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	164	LEU	0	-0.016	-0.005	17.563	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	165	VAL	0	-0.019	-0.007	21.315	0.027	0.027	0.000	0.000	0.000	0.000
176	A	166	LEU	0	-0.013	-0.005	17.810	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	167	VAL	0	0.006	-0.004	19.763	0.034	0.034	0.000	0.000	0.000	0.000
178	A	168	PRO	0	0.014	0.025	20.037	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	169	THR	0	-0.038	-0.036	20.392	0.020	0.020	0.000	0.000	0.000	0.000
180	A	170	ALA	0	0.031	-0.019	21.921	0.005	0.005	0.000	0.000	0.000	0.000
181	A	171	LEU	0	-0.006	0.024	21.850	0.012	0.012	0.000	0.000	0.000	0.000
182	A	172	ALA	0	0.018	-0.008	22.997	0.003	0.003	0.000	0.000	0.000	0.000
183	A	173	GLY	0	-0.041	-0.015	25.533	0.001	0.001	0.000	0.000	0.000	0.000
184	A	174	ASP	-1	-0.958	-0.981	23.456	-0.081	-0.081	0.000	0.000	0.000	0.000
185	A	175	GLU	-1	-0.858	-0.900	24.876	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	176	THR	0	-0.044	-0.048	21.373	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	177	SER	0	-0.058	-0.034	22.491	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	178	VAL	0	0.061	0.027	22.656	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	179	PRO	0	-0.005	-0.011	18.045	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	180	GLY	0	0.025	0.010	19.218	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	181	ILE	0	-0.062	-0.029	20.563	0.001	0.001	0.000	0.000	0.000	0.000
192	A	182	LEU	0	-0.020	-0.004	23.709	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	183	LEU	0	0.005	0.012	18.599	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	184	PRO	0	0.009	0.005	19.371	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	185	ALA	0	0.001	0.005	21.358	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	186	ARG	1	0.817	0.891	23.693	0.192	0.192	0.000	0.000	0.000	0.000
197	A	187	ALA	0	0.043	0.033	20.643	0.005	0.005	0.000	0.000	0.000	0.000
198	A	188	VAL	0	0.011	0.003	22.636	0.011	0.011	0.000	0.000	0.000	0.000
199	A	189	GLU	-1	-0.886	-0.928	24.653	-0.181	-0.181	0.000	0.000	0.000	0.000
200	A	190	ASN	0	-0.050	-0.057	26.178	0.033	0.033	0.000	0.000	0.000	0.000
201	A	191	GLY	0	0.017	0.027	24.968	0.007	0.007	0.000	0.000	0.000	0.000
202	A	192	ILE	0	-0.060	-0.026	22.935	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	193	THR	0	-0.028	-0.023	16.650	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	194	LEU	0	-0.012	-0.002	18.328	0.045	0.045	0.000	0.000	0.000	0.000
205	A	195	ALA	0	-0.006	-0.004	15.542	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	196	TYR	0	0.060	0.032	16.013	0.059	0.059	0.000	0.000	0.000	0.000
207	A	197	ALA	0	0.031	0.006	15.809	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	198	ASN	0	0.020	0.013	16.607	0.045	0.045	0.000	0.000	0.000	0.000
209	A	199	HIS	1	0.785	0.850	17.551	0.099	0.099	0.000	0.000	0.000	0.000
210	A	200	CYS	0	-0.023	0.011	17.211	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	201	GLY	0	0.048	0.053	19.296	0.019	0.019	0.000	0.000	0.000	0.000
212	A	202	PRO	0	-0.041	-0.021	21.696	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	203	GLU	-1	-0.693	-0.839	23.653	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	204	GLY	0	0.028	-0.001	26.676	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	205	GLY	0	-0.071	-0.018	30.039	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	206	LEU	0	-0.024	-0.002	28.101	0.000	0.000	0.000	0.000	0.000	0.000
217	A	207	VAL	0	-0.013	-0.027	23.851	0.011	0.011	0.000	0.000	0.000	0.000
218	A	208	PHE	0	-0.025	-0.003	21.836	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	209	ASP	-1	-0.727	-0.876	20.967	-0.089	-0.089	0.000	0.000	0.000	0.000
220	A	210	GLY	0	-0.034	-0.008	16.932	0.005	0.005	0.000	0.000	0.000	0.000
221	A	211	GLY	0	0.019	0.013	15.235	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	212	SER	0	-0.037	-0.038	13.108	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	213	VAL	0	-0.029	-0.017	12.378	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	214	VAL	0	0.001	0.003	11.892	0.057	0.057	0.000	0.000	0.000	0.000
225	A	215	VAL	0	0.033	0.026	13.305	-0.069	-0.069	0.000	0.000	0.000	0.000
226	A	216	GLY	0	0.040	0.019	16.036	0.023	0.023	0.000	0.000	0.000	0.000
227	A	217	PRO	0	0.004	-0.005	17.293	0.032	0.032	0.000	0.000	0.000	0.000
228	A	218	ALA	0	-0.033	-0.015	18.770	0.034	0.034	0.000	0.000	0.000	0.000
229	A	219	GLY	0	0.011	0.009	20.020	0.018	0.018	0.000	0.000	0.000	0.000
230	A	220	GLN	0	-0.054	-0.031	15.411	0.004	0.004	0.000	0.000	0.000	0.000
231	A	221	PRO	0	0.050	0.019	11.982	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	222	LEU	0	-0.077	-0.042	10.997	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	223	GLY	0	0.005	-0.003	8.063	-0.457	-0.457	0.000	0.000	0.000	0.000
234	A	224	GLU	-1	-0.939	-0.975	8.292	-0.411	-0.411	0.000	0.000	0.000	0.000
235	A	225	LEU	0	-0.013	-0.002	8.151	-0.032	-0.032	0.000	0.000	0.000	0.000
236	A	226	GLY	0	0.025	0.016	11.022	0.005	0.005	0.000	0.000	0.000	0.000
237	A	227	VAL	0	0.044	0.012	13.761	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	228	GLU	-1	-0.928	-0.957	13.402	0.120	0.120	0.000	0.000	0.000	0.000
239	A	229	PRO	0	0.011	0.004	13.774	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	230	GLY	0	-0.042	-0.028	10.248	0.089	0.089	0.000	0.000	0.000	0.000
241	A	231	LEU	0	-0.055	-0.026	8.717	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	232	LEU	0	-0.009	0.027	6.600	-0.159	-0.159	0.000	0.000	0.000	0.000
243	A	233	VAL	0	-0.010	-0.020	5.396	0.197	0.197	0.000	0.000	0.000	0.000
244	A	234	VAL	0	0.010	0.003	5.981	-0.833	-0.833	0.000	0.000	0.000	0.000
245	A	235	ASP	-1	-0.770	-0.848	8.574	-1.167	-1.167	0.000	0.000	0.000	0.000
246	A	236	LEU	0	0.022	0.004	10.871	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	237	PRO	0	0.010	0.028	13.654	0.069	0.069	0.000	0.000	0.000	0.000
248	A	238	ASP	-1	-0.864	-0.911	15.820	-0.368	-0.368	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.835	-0.920	32.052	-0.180	-0.180	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.020	-0.011	28.477	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.029	-0.016	29.146	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.084	-0.043	33.359	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.844	-0.915	36.181	-0.130	-0.130	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.837	0.936	34.766	0.151	0.151	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.992	0.994	38.086	0.093	0.093	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.029	0.003	39.095	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.823	-0.904	40.844	-0.091	-0.091	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.059	-0.021	44.146	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.016	-0.004	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.875	0.923	42.232	0.090	0.090	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.078	-0.035	43.092	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	TRP	0	-0.051	-0.032	42.908	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.012	0.029	38.397	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-9:SER)