FMO DATABASE

FMODB ID: 395LL

Calculation Name: 3HXK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HXK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CID4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3590604.606577
FMO2-HF: Nuclear repulsion	3488628.497639
FMO2-HF: Total energy	-101976.108938
FMO2-MP2: Total energy	-102276.947588

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:15:ASN)

Summations of interaction energy for fragment #1(A:15:ASN)

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.
-12.12	-5.965	3.642	-4.422	-5.373	-0.02

Interaction energy analysis for fragmet #1(A:15:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.024

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	17	SER	0	-0.024	-0.001	3.876	2.220	4.102	-0.019	-1.013	-0.850	0.000
4	A	18	THR	0	-0.025	-0.030	6.394	-0.311	-0.311	0.000	0.000	0.000	0.000
5	A	19	PHE	0	-0.024	-0.004	8.274	0.252	0.252	0.000	0.000	0.000	0.000
6	A	20	SER	0	-0.022	-0.012	12.599	0.019	0.019	0.000	0.000	0.000	0.000
7	A	21	LEU	0	-0.053	-0.013	16.280	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	22	ASN	0	0.012	-0.019	18.453	0.014	0.014	0.000	0.000	0.000	0.000
9	A	23	ASP	-1	-0.930	-0.961	21.335	-0.333	-0.333	0.000	0.000	0.000	0.000
10	A	24	THR	0	0.033	0.008	22.998	0.010	0.010	0.000	0.000	0.000	0.000
11	A	25	ALA	0	-0.009	0.004	20.104	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	26	TRP	0	-0.002	0.003	15.195	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	27	VAL	0	0.012	-0.002	12.345	0.000	0.000	0.000	0.000	0.000	0.000
14	A	28	ASP	-1	-0.803	-0.878	8.985	-1.800	-1.800	0.000	0.000	0.000	0.000
15	A	29	PHE	0	-0.017	-0.003	6.937	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	30	TYR	0	-0.073	-0.086	3.930	-0.883	-0.753	-0.001	-0.042	-0.088	0.000
17	A	31	GLN	0	-0.028	-0.012	3.176	1.600	2.623	0.017	-0.375	-0.665	0.000
18	A	32	LEU	0	0.003	-0.004	2.336	-6.991	-4.319	3.292	-2.778	-3.185	-0.019
19	A	33	GLN	0	0.002	-0.022	4.712	-0.414	-0.389	-0.001	-0.010	-0.013	0.000
20	A	34	ASN	0	0.019	0.003	7.457	0.762	0.762	0.000	0.000	0.000	0.000
21	A	35	PRO	0	0.040	0.027	9.725	0.099	0.099	0.000	0.000	0.000	0.000
22	A	36	ARG	1	0.919	0.958	11.168	-0.703	-0.703	0.000	0.000	0.000	0.000
23	A	37	GLN	0	-0.028	-0.028	13.741	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.008	-0.005	15.562	0.002	0.002	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.856	-0.915	12.261	0.033	0.033	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.051	-0.003	13.284	-0.138	-0.138	0.000	0.000	0.000	0.000
27	A	41	TYR	0	0.025	0.004	13.142	0.056	0.056	0.000	0.000	0.000	0.000
28	A	42	THR	0	-0.018	-0.010	13.524	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	43	PHE	0	-0.021	0.009	8.900	0.203	0.203	0.000	0.000	0.000	0.000
30	A	44	PRO	0	0.059	0.041	13.060	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	45	ALA	0	-0.015	-0.017	12.072	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	46	ILE	0	-0.023	-0.015	11.454	0.258	0.258	0.000	0.000	0.000	0.000
33	A	47	ILE	0	0.021	0.018	12.294	-0.276	-0.276	0.000	0.000	0.000	0.000
34	A	48	ILE	0	0.009	-0.009	11.788	0.133	0.133	0.000	0.000	0.000	0.000
35	A	49	CYS	0	0.009	0.012	15.094	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	50	PRO	0	0.037	0.021	16.165	0.078	0.078	0.000	0.000	0.000	0.000
37	A	51	GLY	0	0.059	0.039	18.376	0.050	0.050	0.000	0.000	0.000	0.000
38	A	52	GLY	0	0.040	0.002	21.277	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.033	-0.014	23.978	0.025	0.025	0.000	0.000	0.000	0.000
40	A	54	TYR	0	0.040	-0.009	25.710	0.018	0.018	0.000	0.000	0.000	0.000
41	A	55	GLN	0	0.059	0.041	26.818	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	56	HIS	0	0.015	-0.011	23.607	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.020	0.023	17.371	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	58	SER	0	-0.059	-0.057	19.820	0.033	0.033	0.000	0.000	0.000	0.000
45	A	59	GLN	0	0.075	0.028	14.973	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	60	ARG	1	0.857	0.938	15.809	0.206	0.206	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.749	-0.823	17.269	-0.444	-0.444	0.000	0.000	0.000	0.000
48	A	62	SER	0	0.034	0.009	13.721	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.816	-0.861	8.844	-1.895	-1.895	0.000	0.000	0.000	0.000
50	A	64	PRO	0	0.023	-0.004	10.025	-0.193	-0.193	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.001	0.004	11.729	0.037	0.037	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.042	0.016	8.378	0.003	0.003	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.003	-0.001	5.583	-0.311	-0.311	0.000	0.000	0.000	0.000
54	A	68	ALA	0	-0.025	-0.004	7.937	0.146	0.146	0.000	0.000	0.000	0.000
55	A	69	PHE	0	0.023	0.007	10.667	0.180	0.180	0.000	0.000	0.000	0.000
56	A	70	LEU	0	0.010	0.010	2.458	-0.669	-0.246	0.354	-0.204	-0.572	-0.001
57	A	71	ALA	0	-0.062	-0.032	7.086	0.376	0.376	0.000	0.000	0.000	0.000
58	A	72	GLN	0	-0.078	-0.044	8.521	0.388	0.388	0.000	0.000	0.000	0.000
59	A	73	GLY	0	-0.023	0.007	9.422	0.139	0.139	0.000	0.000	0.000	0.000
60	A	74	TYR	0	-0.026	-0.017	9.598	0.094	0.094	0.000	0.000	0.000	0.000
61	A	75	GLN	0	0.005	0.010	7.066	-1.081	-1.081	0.000	0.000	0.000	0.000
62	A	76	VAL	0	-0.030	-0.010	7.245	0.635	0.635	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.013	0.004	8.287	-0.590	-0.590	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.012	0.016	10.409	0.382	0.382	0.000	0.000	0.000	0.000
65	A	79	LEU	0	0.016	0.007	12.222	0.007	0.007	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.018	-0.014	15.601	0.175	0.175	0.000	0.000	0.000	0.000
67	A	81	TYR	0	0.000	-0.020	17.276	0.068	0.068	0.000	0.000	0.000	0.000
68	A	82	THR	0	-0.006	0.011	20.620	0.033	0.033	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.008	0.009	22.992	0.003	0.003	0.000	0.000	0.000	0.000
70	A	84	MET	0	-0.022	-0.013	25.632	0.014	0.014	0.000	0.000	0.000	0.000
71	A	85	ASN	0	-0.075	-0.054	24.773	0.015	0.015	0.000	0.000	0.000	0.000
72	A	86	LYS	1	0.748	0.894	20.348	0.539	0.539	0.000	0.000	0.000	0.000
73	A	87	GLY	0	-0.011	0.014	26.764	0.010	0.010	0.000	0.000	0.000	0.000
74	A	88	THR	0	-0.037	-0.008	30.593	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	89	ASN	0	-0.040	-0.028	31.763	0.015	0.015	0.000	0.000	0.000	0.000
76	A	90	TYR	0	0.056	0.024	33.479	0.019	0.019	0.000	0.000	0.000	0.000
77	A	91	ASN	0	0.042	0.032	32.774	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	92	PHE	0	-0.044	-0.030	27.286	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.013	0.001	28.302	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	94	SER	0	-0.051	-0.024	28.779	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	95	GLN	0	-0.011	-0.023	25.507	0.006	0.006	0.000	0.000	0.000	0.000
82	A	96	ASN	0	-0.032	-0.034	24.075	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	97	LEU	0	0.016	0.011	23.528	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	98	GLU	-1	-0.829	-0.904	24.538	-0.429	-0.429	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.791	-0.881	21.071	-0.574	-0.574	0.000	0.000	0.000	0.000
86	A	100	VAL	0	0.017	-0.010	19.035	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	101	GLN	0	-0.029	-0.015	20.099	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	102	ALA	0	0.007	0.015	20.071	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.012	0.009	14.832	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	104	PHE	0	0.043	0.007	16.747	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	105	SER	0	-0.078	-0.048	18.988	0.037	0.037	0.000	0.000	0.000	0.000
92	A	106	LEU	0	0.004	0.001	14.199	0.035	0.035	0.000	0.000	0.000	0.000
93	A	107	ILE	0	-0.001	0.013	14.151	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	108	HIS	0	-0.036	-0.021	15.771	0.021	0.021	0.000	0.000	0.000	0.000
95	A	109	GLN	0	-0.072	-0.046	17.281	0.068	0.068	0.000	0.000	0.000	0.000
96	A	110	ASN	0	0.027	0.020	13.000	0.146	0.146	0.000	0.000	0.000	0.000
97	A	111	HIS	0	-0.061	-0.029	13.161	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.948	0.974	13.600	0.484	0.484	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.919	-0.947	9.452	-1.102	-1.102	0.000	0.000	0.000	0.000
100	A	114	TRP	0	-0.030	-0.026	8.842	-0.353	-0.353	0.000	0.000	0.000	0.000
101	A	115	GLN	0	0.010	-0.006	9.185	-0.382	-0.382	0.000	0.000	0.000	0.000
102	A	116	ILE	0	-0.013	-0.004	10.917	0.028	0.028	0.000	0.000	0.000	0.000
103	A	117	ASN	0	0.000	-0.011	13.038	0.185	0.185	0.000	0.000	0.000	0.000
104	A	118	PRO	0	0.005	-0.004	16.612	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	119	GLU	-1	-0.839	-0.922	18.599	-0.512	-0.512	0.000	0.000	0.000	0.000
106	A	120	GLN	0	-0.014	-0.012	17.747	0.038	0.038	0.000	0.000	0.000	0.000
107	A	121	VAL	0	0.006	0.019	15.865	-0.118	-0.118	0.000	0.000	0.000	0.000
108	A	122	PHE	0	-0.004	0.005	16.630	0.133	0.133	0.000	0.000	0.000	0.000
109	A	123	LEU	0	-0.005	-0.006	16.888	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.024	-0.006	15.251	0.078	0.078	0.000	0.000	0.000	0.000
111	A	125	GLY	0	0.023	0.016	18.285	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	126	CYS	0	-0.076	-0.038	20.007	0.018	0.018	0.000	0.000	0.000	0.000
113	A	127	SER	0	0.046	0.006	22.114	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.012	-0.014	25.345	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	129	GLY	0	0.053	0.041	21.608	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	130	GLY	0	-0.036	-0.024	22.475	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	131	HIS	0	-0.010	0.010	24.043	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.025	0.016	21.659	0.007	0.007	0.000	0.000	0.000	0.000
119	A	133	ALA	0	-0.001	-0.006	21.409	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	134	ALA	0	0.000	-0.008	23.139	0.005	0.005	0.000	0.000	0.000	0.000
121	A	135	TRP	0	-0.030	-0.012	26.677	0.026	0.026	0.000	0.000	0.000	0.000
122	A	136	TYR	0	0.009	-0.029	22.282	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	137	GLY	0	0.004	0.015	25.917	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	138	ASN	0	-0.066	-0.051	27.051	0.048	0.048	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.005	-0.011	29.151	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.688	-0.815	25.972	-0.512	-0.512	0.000	0.000	0.000	0.000
127	A	141	GLN	0	-0.006	-0.012	27.950	0.031	0.031	0.000	0.000	0.000	0.000
128	A	142	ILE	0	-0.017	-0.010	24.178	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	143	HIS	1	0.840	0.909	22.421	0.547	0.547	0.000	0.000	0.000	0.000
130	A	144	ARG	1	0.901	0.973	22.614	0.361	0.361	0.000	0.000	0.000	0.000
131	A	145	PRO	0	-0.018	0.009	20.626	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	146	LYS	1	0.819	0.898	21.243	0.670	0.670	0.000	0.000	0.000	0.000
133	A	147	GLY	0	0.009	0.001	22.039	0.054	0.054	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.039	-0.024	21.247	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	149	ILE	0	0.003	-0.002	17.871	0.057	0.057	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.011	0.001	21.519	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	151	CYS	0	-0.044	0.006	20.099	0.033	0.033	0.000	0.000	0.000	0.000
138	A	152	TYR	0	-0.043	-0.055	21.976	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	153	PRO	0	-0.027	-0.001	26.272	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.015	0.000	27.277	0.029	0.029	0.000	0.000	0.000	0.000
141	A	155	THR	0	-0.038	-0.046	29.458	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	156	SER	0	0.021	-0.002	31.852	0.002	0.002	0.000	0.000	0.000	0.000
143	A	157	PHE	0	0.014	0.012	30.857	0.005	0.005	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.015	-0.015	35.600	0.015	0.015	0.000	0.000	0.000	0.000
145	A	159	PHE	0	-0.057	-0.025	35.317	0.011	0.011	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.039	0.014	36.137	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	161	TRP	0	0.025	0.025	30.305	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	162	PRO	0	-0.006	-0.018	33.701	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	163	SER	0	-0.019	0.006	35.178	0.005	0.005	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.930	-0.957	37.113	-0.147	-0.147	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.019	-0.021	38.226	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.070	-0.044	40.112	0.001	0.001	0.000	0.000	0.000	0.000
153	A	167	HIS	0	-0.018	0.001	32.579	0.013	0.013	0.000	0.000	0.000	0.000
154	A	168	PHE	0	0.028	-0.003	30.435	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	ASN	0	0.006	0.010	34.396	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	170	PHE	0	0.024	0.013	35.125	0.012	0.012	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.920	-0.962	37.224	-0.160	-0.160	0.000	0.000	0.000	0.000
158	A	172	ILE	0	-0.072	-0.027	37.306	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.834	-0.920	40.228	-0.164	-0.164	0.000	0.000	0.000	0.000
160	A	174	ASN	0	-0.065	-0.017	38.833	0.008	0.008	0.000	0.000	0.000	0.000
161	A	175	ILE	0	0.057	0.010	37.905	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	176	SER	0	-0.016	-0.023	37.892	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.842	-0.904	35.957	-0.260	-0.260	0.000	0.000	0.000	0.000
164	A	178	TYR	0	0.024	0.019	32.789	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.012	-0.006	33.740	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	180	ILE	0	-0.010	-0.003	29.643	0.008	0.008	0.000	0.000	0.000	0.000
167	A	181	SER	0	-0.006	-0.030	32.882	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	182	GLU	-1	-0.841	-0.905	34.886	-0.206	-0.206	0.000	0.000	0.000	0.000
169	A	183	LYS	1	0.784	0.891	33.004	0.279	0.279	0.000	0.000	0.000	0.000
170	A	184	VAL	0	-0.026	0.020	31.997	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	185	THR	0	0.011	0.014	33.741	0.019	0.019	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.004	-0.021	34.043	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	187	SER	0	-0.088	-0.037	33.166	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	188	THR	0	-0.004	0.006	29.200	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	189	PRO	0	-0.008	0.014	25.594	0.018	0.018	0.000	0.000	0.000	0.000
176	A	190	PRO	0	0.037	0.014	25.927	0.009	0.009	0.000	0.000	0.000	0.000
177	A	191	THR	0	0.002	-0.004	25.331	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	192	PHE	0	-0.015	0.006	22.974	0.033	0.033	0.000	0.000	0.000	0.000
179	A	193	ILE	0	0.025	0.006	24.507	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	194	TRP	0	-0.015	-0.044	21.700	0.054	0.054	0.000	0.000	0.000	0.000
181	A	195	HIS	0	0.025	0.039	26.799	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	196	THR	0	-0.025	-0.022	28.239	0.002	0.002	0.000	0.000	0.000	0.000
183	A	197	ALA	0	-0.019	-0.021	30.673	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	198	ASP	-1	-0.761	-0.850	32.801	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.773	-0.870	29.692	-0.242	-0.242	0.000	0.000	0.000	0.000
186	A	200	GLU	-1	-0.951	-0.985	32.669	-0.138	-0.138	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.068	-0.017	31.335	0.003	0.003	0.000	0.000	0.000	0.000
188	A	202	VAL	0	-0.040	-0.040	29.276	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	203	PRO	0	0.073	0.049	32.344	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	204	ILE	0	0.062	0.026	32.960	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	205	TYR	0	-0.021	-0.002	34.343	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	206	ASN	0	0.019	-0.006	31.918	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	207	SER	0	0.052	0.015	30.151	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	208	LEU	0	-0.020	0.001	32.087	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.879	0.936	35.531	0.186	0.186	0.000	0.000	0.000	0.000
196	A	210	TYR	0	0.051	0.025	29.159	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	211	CYS	0	-0.014	-0.011	32.460	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	212	ASP	-1	-0.847	-0.894	34.293	-0.170	-0.170	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.767	0.877	36.116	0.227	0.227	0.000	0.000	0.000	0.000
200	A	214	LEU	0	0.030	0.031	30.432	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	215	SER	0	-0.024	-0.026	34.803	0.007	0.007	0.000	0.000	0.000	0.000
202	A	216	LYS	1	0.835	0.897	36.835	0.170	0.170	0.000	0.000	0.000	0.000
203	A	217	HIS	0	0.005	0.010	36.490	0.003	0.003	0.000	0.000	0.000	0.000
204	A	218	GLN	0	-0.044	-0.019	37.221	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	219	VAL	0	0.032	0.039	30.840	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	PRO	0	-0.016	0.001	30.217	0.007	0.007	0.000	0.000	0.000	0.000
207	A	221	PHE	0	0.003	-0.018	28.775	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	222	GLU	-1	-0.798	-0.866	26.458	-0.258	-0.258	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.032	0.017	28.042	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	224	HIS	1	0.776	0.871	26.187	0.274	0.274	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.024	0.006	28.979	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	226	PHE	0	-0.024	-0.004	25.672	0.017	0.017	0.000	0.000	0.000	0.000
213	A	227	GLU	-1	-0.942	-0.975	31.068	-0.096	-0.096	0.000	0.000	0.000	0.000
214	A	228	SER	0	-0.050	-0.051	32.212	0.004	0.004	0.000	0.000	0.000	0.000
215	A	229	GLY	0	0.019	-0.034	28.943	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	230	PRO	0	0.011	0.042	28.519	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	231	HIS	0	0.026	0.014	27.442	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	232	GLY	0	0.026	0.010	23.978	0.012	0.012	0.000	0.000	0.000	0.000
219	A	233	VAL	0	-0.030	-0.010	22.892	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	234	SER	0	0.048	0.003	17.753	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.010	0.000	13.932	0.027	0.027	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.004	0.007	18.622	0.042	0.042	0.000	0.000	0.000	0.000
223	A	237	ASN	0	-0.005	-0.010	18.138	0.084	0.084	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.999	0.980	18.826	-0.131	-0.131	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.016	-0.003	13.352	0.044	0.044	0.000	0.000	0.000	0.000
226	A	240	THR	0	-0.028	-0.015	16.457	-0.060	-0.060	0.000	0.000	0.000	0.000
227	A	241	ALA	0	-0.017	0.001	18.745	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.028	-0.007	22.333	0.027	0.027	0.000	0.000	0.000	0.000
229	A	243	SER	0	0.022	0.002	24.443	0.017	0.017	0.000	0.000	0.000	0.000
230	A	244	ASP	-1	-0.838	-0.927	26.398	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	245	ALA	0	-0.026	-0.011	28.013	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	246	TYR	0	0.000	-0.010	24.304	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	247	CYS	0	-0.081	-0.032	23.548	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	248	LEU	0	0.044	0.045	24.609	0.023	0.023	0.000	0.000	0.000	0.000
235	A	249	PRO	0	0.046	0.009	24.131	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	250	SER	0	-0.015	-0.014	25.188	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.072	0.043	24.223	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	252	HIS	0	-0.045	-0.005	17.287	0.016	0.016	0.000	0.000	0.000	0.000
239	A	253	ARG	1	0.894	0.925	20.842	0.104	0.104	0.000	0.000	0.000	0.000
240	A	254	TRP	0	-0.010	-0.013	17.746	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	255	VAL	0	0.032	0.026	15.594	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	256	SER	0	0.002	0.027	18.037	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	257	TRP	0	-0.021	-0.019	19.884	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	258	ALA	0	0.026	0.009	18.990	0.002	0.002	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.017	-0.004	16.532	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.879	-0.954	18.201	-0.245	-0.245	0.000	0.000	0.000	0.000
247	A	261	TRP	0	-0.104	-0.037	21.337	0.008	0.008	0.000	0.000	0.000	0.000
248	A	262	LEU	0	0.001	0.003	16.207	0.008	0.008	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.820	-0.892	17.929	-0.369	-0.369	0.000	0.000	0.000	0.000
250	A	264	ARG	1	0.784	0.873	20.289	0.310	0.310	0.000	0.000	0.000	0.000
251	A	265	GLN	0	-0.011	-0.002	22.021	0.030	0.030	0.000	0.000	0.000	0.000
252	A	266	ILE	0	-0.013	-0.008	18.059	0.003	0.003	0.000	0.000	0.000	0.000
253	A	267	LYS	1	0.823	0.891	20.533	0.344	0.344	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.094	-0.031	24.504	0.041	0.041	0.000	0.000	0.000	0.000
255	A	269	LEU	0	-0.042	-0.025	22.423	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	270	GLU	-1	-0.989	-0.975	25.748	-0.256	-0.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ASN)