FMO DATABASE

FMODB ID: 2JLJR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3332596.069381
FMO2-HF: Nuclear repulsion	3234979.820972
FMO2-HF: Total energy	-97616.248409
FMO2-MP2: Total energy	-97903.483604

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.
-1.669	0.333	-0.015	-0.861	-1.126	0.003

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 : 0.017 / 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	-7	GLY	0	0.038	0.033	3.811	-0.813	0.957	-0.013	-0.849	-0.908	0.003
4	A	-6	LEU	0	-0.021	-0.023	5.296	0.715	0.803	-0.001	-0.004	-0.083	0.000
5	A	-5	VAL	0	0.058	0.036	8.987	-0.353	-0.353	0.000	0.000	0.000	0.000
6	A	-4	ILE	0	-0.013	0.011	9.477	0.255	0.255	0.000	0.000	0.000	0.000
7	A	-3	ARG	1	0.949	0.949	12.142	0.936	0.936	0.000	0.000	0.000	0.000
8	A	-2	GLY	0	0.001	0.003	15.558	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	-1	SER	0	-0.001	-0.005	13.288	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	0	HIS	1	0.791	0.857	15.240	0.676	0.676	0.000	0.000	0.000	0.000
11	A	1	MET	0	0.006	0.032	15.080	0.098	0.098	0.000	0.000	0.000	0.000
12	A	2	ARG	1	0.745	0.850	7.614	2.557	2.557	0.000	0.000	0.000	0.000
13	A	3	ILE	0	-0.026	-0.012	11.031	0.178	0.178	0.000	0.000	0.000	0.000
14	A	4	ALA	0	0.018	-0.007	9.655	-0.200	-0.200	0.000	0.000	0.000	0.000
15	A	5	LEU	0	-0.002	0.009	10.138	0.061	0.061	0.000	0.000	0.000	0.000
16	A	6	MET	0	-0.030	-0.005	11.028	0.080	0.080	0.000	0.000	0.000	0.000
17	A	7	GLN	0	0.016	0.031	12.730	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	8	HIS	0	-0.033	-0.057	14.195	0.123	0.123	0.000	0.000	0.000	0.000
19	A	9	THR	0	-0.005	-0.006	16.891	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	10	ALA	0	-0.014	0.007	20.551	0.001	0.001	0.000	0.000	0.000	0.000
21	A	11	ARG	1	0.898	0.942	23.219	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	12	PRO	0	-0.004	-0.004	26.636	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	13	LEU	0	-0.054	-0.030	29.534	0.002	0.002	0.000	0.000	0.000	0.000
24	A	14	ASP	-1	-0.856	-0.931	28.489	0.104	0.104	0.000	0.000	0.000	0.000
25	A	15	PRO	0	0.047	0.018	27.547	0.007	0.007	0.000	0.000	0.000	0.000
26	A	16	GLN	0	-0.023	-0.006	26.772	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	17	HIS	0	0.006	0.003	22.907	0.020	0.020	0.000	0.000	0.000	0.000
28	A	18	ASN	0	-0.034	-0.023	22.924	0.028	0.028	0.000	0.000	0.000	0.000
29	A	19	LEU	0	0.030	0.005	21.900	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	20	ASP	-1	-0.811	-0.883	22.042	0.064	0.064	0.000	0.000	0.000	0.000
31	A	21	LEU	0	-0.010	0.011	18.191	0.007	0.007	0.000	0.000	0.000	0.000
32	A	22	ILE	0	-0.028	-0.025	17.482	0.003	0.003	0.000	0.000	0.000	0.000
33	A	23	ASP	-1	-0.796	-0.872	17.651	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	24	ASP	-1	-0.890	-0.944	16.140	0.150	0.150	0.000	0.000	0.000	0.000
35	A	25	ALA	0	-0.091	-0.050	13.315	0.003	0.003	0.000	0.000	0.000	0.000
36	A	26	ALA	0	0.018	-0.001	13.048	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	27	ALA	0	0.006	0.011	14.680	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	28	ARG	1	0.984	0.990	7.779	-0.632	-0.632	0.000	0.000	0.000	0.000
39	A	29	ALA	0	-0.042	-0.026	9.890	-0.118	-0.118	0.000	0.000	0.000	0.000
40	A	30	SER	0	0.016	0.016	10.873	-0.202	-0.202	0.000	0.000	0.000	0.000
41	A	31	GLU	-1	-0.944	-0.971	10.760	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	32	GLN	0	-0.076	-0.031	4.749	-0.966	-0.822	-0.001	-0.008	-0.135	0.000
43	A	33	GLY	0	-0.013	-0.003	8.477	-0.448	-0.448	0.000	0.000	0.000	0.000
44	A	34	ALA	0	-0.025	-0.021	9.916	-0.078	-0.078	0.000	0.000	0.000	0.000
45	A	35	GLN	0	0.012	0.005	11.629	0.141	0.141	0.000	0.000	0.000	0.000
46	A	36	LEU	0	-0.012	0.000	14.157	0.078	0.078	0.000	0.000	0.000	0.000
47	A	37	LEU	0	-0.021	0.004	12.542	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	38	LEU	0	-0.020	-0.007	14.481	0.030	0.030	0.000	0.000	0.000	0.000
49	A	39	THR	0	-0.030	-0.038	15.360	0.038	0.038	0.000	0.000	0.000	0.000
50	A	40	PRO	0	0.023	0.009	17.505	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	41	GLU	-1	-0.756	-0.886	20.046	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	42	LEU	0	-0.010	-0.002	23.779	0.020	0.020	0.000	0.000	0.000	0.000
53	A	43	PHE	0	-0.001	0.010	19.532	0.008	0.008	0.000	0.000	0.000	0.000
54	A	44	GLY	0	0.026	-0.003	23.614	0.013	0.013	0.000	0.000	0.000	0.000
55	A	45	PHE	0	-0.013	-0.011	25.794	0.008	0.008	0.000	0.000	0.000	0.000
56	A	46	GLY	0	0.032	0.033	25.900	0.007	0.007	0.000	0.000	0.000	0.000
57	A	47	TYR	0	-0.013	-0.042	25.955	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	48	VAL	0	-0.038	-0.024	27.792	0.008	0.008	0.000	0.000	0.000	0.000
59	A	49	PRO	0	0.075	0.037	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	50	SER	0	0.026	0.011	33.646	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	51	GLN	0	0.007	-0.003	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	52	ILE	0	0.025	0.021	30.448	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	53	CYS	0	-0.072	-0.021	35.072	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	54	ALA	0	0.003	-0.002	38.259	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	55	GLN	0	-0.063	-0.043	37.418	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	56	VAL	0	-0.025	0.022	33.590	0.000	0.000	0.000	0.000	0.000	0.000
67	A	57	SER	0	0.050	0.024	36.863	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	58	ALA	0	0.066	0.010	36.944	0.000	0.000	0.000	0.000	0.000	0.000
69	A	59	GLU	-1	-0.935	-0.964	37.001	0.002	0.002	0.000	0.000	0.000	0.000
70	A	60	GLN	0	0.021	0.012	34.765	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	61	VAL	0	-0.033	-0.013	32.085	0.002	0.002	0.000	0.000	0.000	0.000
72	A	62	ASP	-1	-0.896	-0.953	32.137	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	63	ALA	0	0.006	0.012	32.964	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	64	ALA	0	-0.020	-0.015	28.512	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	65	ARG	1	0.864	0.892	28.135	0.057	0.057	0.000	0.000	0.000	0.000
76	A	66	SER	0	-0.013	-0.011	28.578	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	67	ARG	1	0.825	0.902	23.779	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	68	LEU	0	-0.021	-0.014	22.814	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	69	ARG	1	0.850	0.904	24.212	0.069	0.069	0.000	0.000	0.000	0.000
80	A	70	GLY	0	-0.039	-0.019	25.825	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	71	ILE	0	0.007	0.013	20.324	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	72	ALA	0	-0.028	-0.002	20.947	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	73	ARG	1	0.808	0.875	21.786	0.059	0.059	0.000	0.000	0.000	0.000
84	A	74	ASP	-1	-0.842	-0.895	23.672	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	75	ARG	1	0.739	0.840	17.930	0.014	0.014	0.000	0.000	0.000	0.000
86	A	76	GLY	0	0.005	0.023	18.412	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	77	ILE	0	-0.034	-0.018	13.847	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	78	ALA	0	-0.015	-0.005	18.322	0.038	0.038	0.000	0.000	0.000	0.000
89	A	79	LEU	0	-0.002	-0.001	17.919	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	80	VAL	0	0.014	0.006	19.013	0.008	0.008	0.000	0.000	0.000	0.000
91	A	81	TRP	0	0.014	0.015	19.945	0.013	0.013	0.000	0.000	0.000	0.000
92	A	82	SER	0	-0.025	-0.023	22.571	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	83	LEU	0	-0.009	0.010	25.273	0.017	0.017	0.000	0.000	0.000	0.000
94	A	84	PRO	0	0.018	0.001	28.495	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	85	GLY	0	0.006	0.010	32.076	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	86	PRO	0	-0.016	-0.010	34.073	0.006	0.006	0.000	0.000	0.000	0.000
97	A	87	GLU	-1	-0.867	-0.944	36.377	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	88	GLY	0	0.030	0.005	39.035	0.003	0.003	0.000	0.000	0.000	0.000
99	A	89	PRO	0	-0.008	-0.022	39.215	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	90	GLU	-1	-0.948	-0.965	40.109	0.003	0.003	0.000	0.000	0.000	0.000
101	A	91	GLN	0	-0.072	-0.047	41.538	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	92	ARG	1	0.846	0.963	35.795	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	93	GLY	0	0.086	0.038	35.186	0.003	0.003	0.000	0.000	0.000	0.000
104	A	94	ILE	0	-0.051	-0.011	28.821	0.002	0.002	0.000	0.000	0.000	0.000
105	A	95	THR	0	-0.026	-0.019	29.760	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	96	ALA	0	0.002	0.003	24.621	0.007	0.007	0.000	0.000	0.000	0.000
107	A	97	GLU	-1	-0.747	-0.838	25.256	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	98	LEU	0	-0.002	0.008	21.413	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	99	ALA	0	-0.007	0.002	23.260	0.009	0.009	0.000	0.000	0.000	0.000
110	A	100	ASP	-1	-0.778	-0.913	22.555	-0.203	-0.203	0.000	0.000	0.000	0.000
111	A	101	GLU	-1	-0.923	-0.960	20.661	-0.271	-0.271	0.000	0.000	0.000	0.000
112	A	102	HIS	0	-0.046	-0.022	22.397	0.029	0.029	0.000	0.000	0.000	0.000
113	A	103	GLY	0	-0.006	0.004	25.200	0.020	0.020	0.000	0.000	0.000	0.000
114	A	104	GLU	-1	-0.950	-0.955	26.482	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	105	VAL	0	-0.038	-0.025	27.328	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	106	LEU	0	-0.034	-0.011	25.226	0.002	0.002	0.000	0.000	0.000	0.000
117	A	107	ALA	0	-0.037	-0.021	27.114	0.001	0.001	0.000	0.000	0.000	0.000
118	A	108	SER	0	0.000	-0.016	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	109	TYR	0	-0.113	-0.076	28.027	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	110	GLN	0	-0.003	-0.005	30.045	0.002	0.002	0.000	0.000	0.000	0.000
121	A	111	LYS	1	0.760	0.858	28.719	0.008	0.008	0.000	0.000	0.000	0.000
122	A	112	VAL	0	-0.018	0.013	31.350	0.006	0.006	0.000	0.000	0.000	0.000
123	A	113	GLN	0	-0.011	0.001	31.850	0.011	0.011	0.000	0.000	0.000	0.000
124	A	114	LEU	0	0.005	0.000	31.981	0.003	0.003	0.000	0.000	0.000	0.000
125	A	115	TYR	0	-0.003	-0.017	30.800	0.000	0.000	0.000	0.000	0.000	0.000
126	A	116	GLY	0	0.019	0.005	33.075	0.006	0.006	0.000	0.000	0.000	0.000
127	A	117	PRO	0	-0.042	-0.027	35.777	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	118	GLU	-1	-0.878	-0.951	35.173	0.034	0.034	0.000	0.000	0.000	0.000
129	A	119	GLU	-1	-0.733	-0.833	30.365	0.002	0.002	0.000	0.000	0.000	0.000
130	A	120	LYS	1	0.884	0.941	35.128	0.001	0.001	0.000	0.000	0.000	0.000
131	A	121	ALA	0	-0.041	-0.002	38.298	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	122	ALA	0	-0.047	-0.025	36.165	0.000	0.000	0.000	0.000	0.000	0.000
133	A	123	PHE	0	-0.028	-0.014	32.610	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	124	VAL	0	0.025	0.016	37.231	0.001	0.001	0.000	0.000	0.000	0.000
135	A	125	PRO	0	-0.011	-0.007	36.244	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	126	GLY	0	0.001	-0.003	35.327	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	127	GLU	-1	-0.910	-0.968	36.308	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	128	GLN	0	-0.098	-0.044	35.801	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	129	PRO	0	0.004	0.001	34.385	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	130	PRO	0	0.032	0.028	29.012	0.001	0.001	0.000	0.000	0.000	0.000
141	A	131	PRO	0	0.001	0.019	28.295	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	132	VAL	0	-0.030	-0.010	27.674	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	133	LEU	0	-0.016	-0.009	26.021	0.011	0.011	0.000	0.000	0.000	0.000
144	A	134	SER	0	-0.043	-0.035	26.008	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	135	TRP	0	0.028	0.001	17.272	0.005	0.005	0.000	0.000	0.000	0.000
146	A	136	GLY	0	0.048	0.026	20.464	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	137	GLY	0	-0.035	-0.022	20.769	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	138	ARG	1	0.854	0.926	17.723	0.583	0.583	0.000	0.000	0.000	0.000
149	A	139	GLN	0	0.028	0.041	23.609	0.003	0.003	0.000	0.000	0.000	0.000
150	A	140	LEU	0	0.052	0.020	19.847	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	141	SER	0	-0.007	-0.031	23.407	0.030	0.030	0.000	0.000	0.000	0.000
152	A	142	LEU	0	-0.012	-0.001	23.022	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	143	LEU	0	-0.024	-0.009	24.276	0.007	0.007	0.000	0.000	0.000	0.000
154	A	144	VAL	0	-0.008	-0.022	24.414	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	145	CYS	0	0.014	0.019	24.231	0.007	0.007	0.000	0.000	0.000	0.000
156	A	146	TYR	0	0.020	0.027	25.289	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	147	ASP	-1	-0.684	-0.829	27.698	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	148	VAL	0	-0.042	-0.029	22.934	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	149	GLU	-1	-0.853	-0.946	26.272	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	150	PHE	0	-0.026	0.009	27.980	0.003	0.003	0.000	0.000	0.000	0.000
161	A	151	PRO	0	0.017	0.005	29.555	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	152	GLU	-1	-0.902	-0.973	30.618	-0.078	-0.078	0.000	0.000	0.000	0.000
163	A	153	MET	0	-0.007	0.014	29.831	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	154	VAL	0	0.026	0.012	25.422	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	155	ARG	1	0.826	0.915	28.193	0.124	0.124	0.000	0.000	0.000	0.000
166	A	156	ALA	0	-0.024	-0.012	30.899	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	157	ALA	0	0.028	0.010	27.613	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	158	ALA	0	0.015	-0.001	27.697	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	159	ALA	0	-0.080	-0.036	29.044	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	160	ARG	1	0.845	0.920	31.671	0.126	0.126	0.000	0.000	0.000	0.000
171	A	161	GLY	0	0.009	0.005	30.058	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	162	ALA	0	-0.042	-0.015	25.606	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	163	GLN	0	0.010	0.000	22.789	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	164	LEU	0	-0.019	-0.007	17.079	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	165	VAL	0	-0.015	-0.007	20.812	0.021	0.021	0.000	0.000	0.000	0.000
176	A	166	LEU	0	-0.014	-0.005	17.282	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	167	VAL	0	0.009	-0.003	19.420	0.022	0.022	0.000	0.000	0.000	0.000
178	A	168	PRO	0	0.016	0.018	19.874	0.012	0.012	0.000	0.000	0.000	0.000
179	A	169	THR	0	-0.033	-0.026	20.066	0.006	0.006	0.000	0.000	0.000	0.000
180	A	170	ALA	0	0.003	-0.027	21.641	0.016	0.016	0.000	0.000	0.000	0.000
181	A	171	LEU	0	-0.007	0.016	21.924	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	172	ALA	0	0.007	-0.008	23.013	0.023	0.023	0.000	0.000	0.000	0.000
183	A	173	GLY	0	-0.023	-0.007	25.537	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	174	ASP	-1	-0.951	-0.982	23.639	0.149	0.149	0.000	0.000	0.000	0.000
185	A	175	GLU	-1	-0.890	-0.932	24.799	0.036	0.036	0.000	0.000	0.000	0.000
186	A	176	THR	0	-0.001	-0.024	21.996	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	177	SER	0	-0.046	-0.017	22.483	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	178	VAL	0	0.076	0.040	22.589	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	179	PRO	0	0.008	0.001	18.044	-0.030	-0.030	0.000	0.000	0.000	0.000
190	A	180	GLY	0	0.002	0.006	19.304	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	181	ILE	0	-0.068	-0.043	20.835	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	182	LEU	0	-0.029	-0.019	23.879	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	183	LEU	0	0.000	0.010	18.690	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	184	PRO	0	0.012	0.004	19.137	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	185	ALA	0	0.009	0.008	21.074	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	186	ARG	1	0.811	0.905	23.441	0.082	0.082	0.000	0.000	0.000	0.000
197	A	187	ALA	0	0.015	0.012	20.377	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	188	VAL	0	0.035	0.011	22.311	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	189	GLU	-1	-0.909	-0.937	24.256	-0.117	-0.117	0.000	0.000	0.000	0.000
200	A	190	ASN	0	-0.041	-0.043	25.919	0.018	0.018	0.000	0.000	0.000	0.000
201	A	191	GLY	0	0.019	0.030	24.179	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	192	ILE	0	-0.066	-0.033	22.365	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	193	THR	0	-0.026	-0.017	16.039	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	194	LEU	0	0.002	0.007	17.991	0.026	0.026	0.000	0.000	0.000	0.000
205	A	195	ALA	0	-0.013	-0.006	15.055	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	196	TYR	0	0.068	0.035	15.876	0.025	0.025	0.000	0.000	0.000	0.000
207	A	197	ALA	0	0.004	-0.005	15.554	0.018	0.018	0.000	0.000	0.000	0.000
208	A	198	ASN	0	0.035	0.026	16.392	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	199	HIS	1	0.792	0.848	17.217	-0.071	-0.071	0.000	0.000	0.000	0.000
210	A	200	CYS	0	0.007	0.022	17.027	0.016	0.016	0.000	0.000	0.000	0.000
211	A	201	GLY	0	0.013	0.028	19.080	0.005	0.005	0.000	0.000	0.000	0.000
212	A	202	PRO	0	-0.042	-0.025	21.625	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	203	GLU	-1	-0.684	-0.829	23.477	0.129	0.129	0.000	0.000	0.000	0.000
214	A	204	GLY	0	0.015	-0.003	26.439	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	205	GLY	0	-0.069	-0.028	29.964	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	206	LEU	0	-0.008	0.012	27.895	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	207	VAL	0	-0.011	-0.023	24.050	0.014	0.014	0.000	0.000	0.000	0.000
218	A	208	PHE	0	-0.023	-0.001	21.527	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	209	ASP	-1	-0.760	-0.890	20.737	0.170	0.170	0.000	0.000	0.000	0.000
220	A	210	GLY	0	-0.042	-0.015	16.811	0.046	0.046	0.000	0.000	0.000	0.000
221	A	211	GLY	0	0.016	0.006	15.001	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	212	SER	0	-0.038	-0.037	12.835	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	213	VAL	0	-0.008	0.001	12.253	0.039	0.039	0.000	0.000	0.000	0.000
224	A	214	VAL	0	-0.003	0.002	11.593	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	215	VAL	0	0.036	0.034	12.964	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	216	GLY	0	0.039	0.016	15.596	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	217	PRO	0	0.015	0.001	16.781	0.050	0.050	0.000	0.000	0.000	0.000
228	A	218	ALA	0	-0.044	-0.024	18.835	0.034	0.034	0.000	0.000	0.000	0.000
229	A	219	GLY	0	0.007	0.001	19.553	0.027	0.027	0.000	0.000	0.000	0.000
230	A	220	GLN	0	-0.056	-0.022	15.192	0.042	0.042	0.000	0.000	0.000	0.000
231	A	221	PRO	0	0.064	0.025	11.846	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	222	LEU	0	-0.076	-0.043	10.524	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	223	GLY	0	-0.007	-0.010	7.844	-0.431	-0.431	0.000	0.000	0.000	0.000
234	A	224	GLU	-1	-0.927	-0.973	8.104	0.067	0.067	0.000	0.000	0.000	0.000
235	A	225	LEU	0	-0.044	-0.010	8.023	0.315	0.315	0.000	0.000	0.000	0.000
236	A	226	GLY	0	0.050	0.028	10.895	-0.120	-0.120	0.000	0.000	0.000	0.000
237	A	227	VAL	0	0.032	0.007	13.760	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	228	GLU	-1	-0.930	-0.956	13.242	0.563	0.563	0.000	0.000	0.000	0.000
239	A	229	PRO	0	0.015	0.006	13.401	0.001	0.001	0.000	0.000	0.000	0.000
240	A	230	GLY	0	-0.027	-0.013	9.951	0.204	0.204	0.000	0.000	0.000	0.000
241	A	231	LEU	0	-0.057	-0.026	8.124	-0.175	-0.175	0.000	0.000	0.000	0.000
242	A	232	LEU	0	-0.024	0.003	6.475	0.184	0.184	0.000	0.000	0.000	0.000
243	A	233	VAL	0	-0.008	-0.008	4.818	-0.163	-0.163	0.000	0.000	0.000	0.000
244	A	234	VAL	0	0.001	-0.002	5.592	-0.787	-0.787	0.000	0.000	0.000	0.000
245	A	235	ASP	-1	-0.812	-0.868	8.230	-2.497	-2.497	0.000	0.000	0.000	0.000
246	A	236	LEU	0	0.012	0.002	10.173	0.083	0.083	0.000	0.000	0.000	0.000
247	A	237	PRO	0	0.003	0.028	13.447	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	238	ASP	-1	-0.834	-0.898	15.459	-0.573	-0.573	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.856	-0.940	31.290	-0.176	-0.176	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.029	0.015	28.056	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.038	-0.015	28.840	0.014	0.014	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.059	-0.022	32.921	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.883	-0.940	35.566	-0.121	-0.121	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.821	0.928	34.246	0.134	0.134	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.996	0.986	37.557	0.076	0.076	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.014	0.006	38.810	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.831	-0.916	40.493	-0.075	-0.075	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.054	-0.028	43.847	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	HIS	0	0.025	-0.001	38.347	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.886	0.951	41.874	0.073	0.073	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.075	-0.042	42.720	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	TRP	0	-0.055	-0.029	42.958	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.017	0.032	38.509	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)