FMO DATABASE

FMODB ID: JLZN9

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	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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3592899.238058
FMO2-HF: Nuclear repulsion	3490925.023092
FMO2-HF: Total energy	-101974.214966
FMO2-MP2: Total energy	-102275.376859

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.
-13.205	-8.269	8.892	-7.254	-6.576	-0.024

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 : -0.016 / q_NPA : -0.029

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	-0.010	0.012	3.826	1.456	4.050	-0.031	-1.435	-1.128	-0.002
4	A	18	THR	0	-0.042	-0.040	6.601	-0.356	-0.356	0.000	0.000	0.000	0.000
5	A	19	PHE	0	-0.003	0.004	7.773	0.250	0.250	0.000	0.000	0.000	0.000
6	A	20	SER	0	-0.036	-0.008	12.606	0.008	0.008	0.000	0.000	0.000	0.000
7	A	21	LEU	0	-0.005	0.015	16.288	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	22	ASN	0	-0.010	-0.020	18.638	0.023	0.023	0.000	0.000	0.000	0.000
9	A	23	ASP	-1	-0.931	-0.957	21.584	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	24	THR	0	-0.017	-0.028	22.397	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.002	-0.003	19.871	0.005	0.005	0.000	0.000	0.000	0.000
12	A	26	TRP	0	0.022	0.015	14.746	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	27	VAL	0	0.041	0.009	12.715	0.022	0.022	0.000	0.000	0.000	0.000
14	A	28	ASP	-1	-0.833	-0.886	8.890	-2.198	-2.198	0.000	0.000	0.000	0.000
15	A	29	PHE	0	-0.013	-0.018	6.889	-0.116	-0.116	0.000	0.000	0.000	0.000
16	A	30	TYR	0	-0.107	-0.110	3.862	-1.098	-0.921	0.000	-0.054	-0.123	0.000
17	A	31	GLN	0	0.000	0.001	3.465	1.516	2.537	0.015	-0.386	-0.650	0.000
18	A	32	LEU	0	0.002	0.006	2.086	-6.472	-5.801	8.842	-5.217	-4.296	-0.022
19	A	33	GLN	0	-0.003	-0.030	4.153	-0.978	-0.917	-0.001	-0.024	-0.037	0.000
20	A	34	ASN	0	-0.009	0.002	7.124	0.751	0.751	0.000	0.000	0.000	0.000
21	A	35	PRO	0	0.026	-0.006	9.365	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	36	ARG	1	0.934	0.979	11.009	-0.897	-0.897	0.000	0.000	0.000	0.000
23	A	37	GLN	0	-0.025	-0.025	13.344	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.007	-0.003	15.297	0.008	0.008	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.864	-0.911	11.593	0.192	0.192	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.043	0.000	13.083	-0.113	-0.113	0.000	0.000	0.000	0.000
27	A	41	TYR	0	0.005	-0.005	13.065	0.032	0.032	0.000	0.000	0.000	0.000
28	A	42	THR	0	-0.011	-0.021	13.310	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	43	PHE	0	-0.041	-0.005	8.323	0.160	0.160	0.000	0.000	0.000	0.000
30	A	44	PRO	0	0.063	0.044	12.817	-0.148	-0.148	0.000	0.000	0.000	0.000
31	A	45	ALA	0	0.017	-0.002	12.065	-0.130	-0.130	0.000	0.000	0.000	0.000
32	A	46	ILE	0	-0.025	-0.023	12.111	0.235	0.235	0.000	0.000	0.000	0.000
33	A	47	ILE	0	0.013	0.005	12.483	-0.260	-0.260	0.000	0.000	0.000	0.000
34	A	48	ILE	0	0.003	-0.005	11.819	0.146	0.146	0.000	0.000	0.000	0.000
35	A	49	CYS	0	-0.005	0.000	15.178	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	50	PRO	0	0.037	0.026	15.663	0.093	0.093	0.000	0.000	0.000	0.000
37	A	51	GLY	0	0.063	0.045	18.132	0.041	0.041	0.000	0.000	0.000	0.000
38	A	52	GLY	0	0.009	0.001	21.291	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	53	GLY	0	0.011	-0.006	23.914	0.018	0.018	0.000	0.000	0.000	0.000
40	A	54	TYR	0	0.002	-0.011	25.388	0.017	0.017	0.000	0.000	0.000	0.000
41	A	55	GLN	0	0.048	0.041	26.344	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	56	HIS	0	0.020	-0.017	22.900	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.027	0.019	16.963	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	58	SER	0	-0.015	-0.021	19.298	0.015	0.015	0.000	0.000	0.000	0.000
45	A	59	GLN	0	0.107	0.047	15.157	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	60	ARG	1	0.816	0.920	15.801	0.240	0.240	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.777	-0.875	16.945	-0.468	-0.468	0.000	0.000	0.000	0.000
48	A	62	SER	0	0.040	0.011	13.019	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.818	-0.865	8.335	-2.181	-2.181	0.000	0.000	0.000	0.000
50	A	64	PRO	0	0.008	-0.006	9.698	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	65	LEU	0	0.018	0.004	11.461	0.031	0.031	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.003	-0.002	8.019	0.039	0.039	0.000	0.000	0.000	0.000
53	A	67	LEU	0	0.021	0.013	5.405	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	68	ALA	0	0.007	0.013	7.893	0.231	0.231	0.000	0.000	0.000	0.000
55	A	69	PHE	0	0.036	0.003	10.910	0.200	0.200	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.003	0.005	2.870	-0.654	-0.242	0.067	-0.138	-0.342	0.000
57	A	71	ALA	0	-0.087	-0.043	7.480	0.413	0.413	0.000	0.000	0.000	0.000
58	A	72	GLN	0	-0.119	-0.054	8.943	0.348	0.348	0.000	0.000	0.000	0.000
59	A	73	GLY	0	-0.007	0.014	10.116	0.069	0.069	0.000	0.000	0.000	0.000
60	A	74	TYR	0	-0.001	-0.005	9.628	0.037	0.037	0.000	0.000	0.000	0.000
61	A	75	GLN	0	-0.005	0.007	7.033	-0.742	-0.742	0.000	0.000	0.000	0.000
62	A	76	VAL	0	0.017	0.009	7.376	0.450	0.450	0.000	0.000	0.000	0.000
63	A	77	LEU	0	-0.001	0.016	8.048	-0.704	-0.704	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.007	0.006	10.027	0.371	0.371	0.000	0.000	0.000	0.000
65	A	79	LEU	0	0.025	0.016	11.739	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.084	-0.048	15.072	0.170	0.170	0.000	0.000	0.000	0.000
67	A	81	TYR	0	-0.052	-0.052	16.757	0.078	0.078	0.000	0.000	0.000	0.000
68	A	82	THR	0	0.026	0.026	20.162	0.026	0.026	0.000	0.000	0.000	0.000
69	A	83	VAL	0	-0.015	-0.002	22.341	0.006	0.006	0.000	0.000	0.000	0.000
70	A	84	MET	0	-0.040	-0.027	25.154	0.015	0.015	0.000	0.000	0.000	0.000
71	A	85	ASN	0	-0.109	-0.050	23.990	0.012	0.012	0.000	0.000	0.000	0.000
72	A	86	LYS	1	0.855	0.940	20.087	0.542	0.542	0.000	0.000	0.000	0.000
73	A	87	GLY	0	0.000	0.022	26.640	0.006	0.006	0.000	0.000	0.000	0.000
74	A	88	THR	0	-0.009	0.015	30.282	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	89	ASN	0	-0.022	-0.023	31.340	0.011	0.011	0.000	0.000	0.000	0.000
76	A	90	TYR	0	0.063	0.024	33.229	0.016	0.016	0.000	0.000	0.000	0.000
77	A	91	ASN	0	0.078	0.046	32.272	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	92	PHE	0	-0.027	-0.018	27.094	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.016	0.005	28.215	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	94	SER	0	-0.022	-0.007	28.809	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	95	GLN	0	-0.025	-0.031	25.358	0.017	0.017	0.000	0.000	0.000	0.000
82	A	96	ASN	0	-0.054	-0.035	23.741	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	97	LEU	0	0.025	0.007	23.615	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	98	GLU	-1	-0.898	-0.936	24.431	-0.416	-0.416	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.774	-0.888	20.589	-0.591	-0.591	0.000	0.000	0.000	0.000
86	A	100	VAL	0	0.026	-0.003	19.097	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	101	GLN	0	-0.013	0.002	19.770	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	102	ALA	0	-0.038	-0.031	19.882	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.022	0.020	14.810	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	104	PHE	0	0.037	0.016	16.418	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	105	SER	0	-0.083	-0.031	18.223	0.024	0.024	0.000	0.000	0.000	0.000
92	A	106	LEU	0	0.028	-0.003	13.649	0.019	0.019	0.000	0.000	0.000	0.000
93	A	107	ILE	0	0.005	0.011	13.688	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	108	HIS	0	-0.041	-0.043	15.356	0.033	0.033	0.000	0.000	0.000	0.000
95	A	109	GLN	0	-0.070	-0.031	16.627	0.072	0.072	0.000	0.000	0.000	0.000
96	A	110	ASN	0	0.000	0.013	12.299	0.138	0.138	0.000	0.000	0.000	0.000
97	A	111	HIS	0	-0.051	-0.023	12.512	-0.109	-0.109	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.939	0.972	13.883	0.420	0.420	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.912	-0.954	9.150	-0.971	-0.971	0.000	0.000	0.000	0.000
100	A	114	TRP	0	-0.029	-0.020	8.368	-0.261	-0.261	0.000	0.000	0.000	0.000
101	A	115	GLN	0	-0.006	-0.012	9.307	-0.231	-0.231	0.000	0.000	0.000	0.000
102	A	116	ILE	0	-0.012	0.000	10.509	0.069	0.069	0.000	0.000	0.000	0.000
103	A	117	ASN	0	0.029	0.007	12.833	0.139	0.139	0.000	0.000	0.000	0.000
104	A	118	PRO	0	0.003	0.011	16.433	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	119	GLU	-1	-0.844	-0.931	18.391	-0.428	-0.428	0.000	0.000	0.000	0.000
106	A	120	GLN	0	-0.058	-0.048	17.656	0.030	0.030	0.000	0.000	0.000	0.000
107	A	121	VAL	0	-0.004	0.019	16.121	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	122	PHE	0	-0.011	0.001	16.822	0.109	0.109	0.000	0.000	0.000	0.000
109	A	123	LEU	0	0.014	0.009	16.958	-0.120	-0.120	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.030	-0.003	15.307	0.078	0.078	0.000	0.000	0.000	0.000
111	A	125	GLY	0	0.033	0.014	18.458	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	126	CYS	0	-0.058	-0.021	19.964	0.017	0.017	0.000	0.000	0.000	0.000
113	A	127	SER	0	0.056	-0.006	22.077	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	128	ALA	0	-0.012	-0.021	25.238	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	129	GLY	0	0.048	0.032	21.467	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	130	GLY	0	-0.069	-0.040	22.202	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	131	HIS	0	-0.013	0.016	23.795	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.029	0.012	21.655	0.012	0.012	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.020	0.005	21.649	0.001	0.001	0.000	0.000	0.000	0.000
120	A	134	ALA	0	0.013	-0.001	23.454	0.010	0.010	0.000	0.000	0.000	0.000
121	A	135	TRP	0	-0.030	-0.007	26.866	0.026	0.026	0.000	0.000	0.000	0.000
122	A	136	TYR	0	-0.031	-0.054	22.506	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	137	GLY	0	-0.007	0.020	26.085	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	138	ASN	0	-0.116	-0.099	27.088	0.045	0.045	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.022	0.006	29.848	0.003	0.003	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.679	-0.829	25.894	-0.484	-0.484	0.000	0.000	0.000	0.000
127	A	141	GLN	0	-0.009	-0.009	27.231	0.038	0.038	0.000	0.000	0.000	0.000
128	A	142	ILE	0	-0.019	0.009	23.558	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	143	HIS	1	0.831	0.888	22.251	0.493	0.493	0.000	0.000	0.000	0.000
130	A	144	ARG	1	0.955	1.000	23.195	0.337	0.337	0.000	0.000	0.000	0.000
131	A	145	PRO	0	-0.001	0.013	20.886	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	146	LYS	1	0.802	0.912	21.753	0.557	0.557	0.000	0.000	0.000	0.000
133	A	147	GLY	0	0.037	0.008	22.337	0.049	0.049	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.032	-0.018	21.327	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.014	-0.008	18.257	0.057	0.057	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.003	-0.013	21.631	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	151	CYS	0	-0.027	0.009	19.892	0.037	0.037	0.000	0.000	0.000	0.000
138	A	152	TYR	0	-0.004	-0.015	21.860	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	153	PRO	0	-0.018	0.013	25.808	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.041	-0.004	26.898	0.028	0.028	0.000	0.000	0.000	0.000
141	A	155	THR	0	-0.015	-0.041	29.443	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	156	SER	0	0.063	0.030	31.911	0.000	0.000	0.000	0.000	0.000	0.000
143	A	157	PHE	0	-0.029	-0.006	30.643	0.003	0.003	0.000	0.000	0.000	0.000
144	A	158	THR	0	0.002	-0.024	35.257	0.014	0.014	0.000	0.000	0.000	0.000
145	A	159	PHE	0	-0.051	-0.028	34.917	0.013	0.013	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.009	0.005	35.667	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	161	TRP	0	0.024	0.035	29.791	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	162	PRO	0	0.013	-0.009	33.204	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	163	SER	0	-0.012	0.005	34.755	0.006	0.006	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.951	-0.962	36.745	-0.158	-0.158	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.012	-0.016	38.075	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.055	-0.036	39.743	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	167	HIS	0	0.027	0.004	32.506	0.012	0.012	0.000	0.000	0.000	0.000
154	A	168	PHE	0	-0.047	-0.013	30.168	0.001	0.001	0.000	0.000	0.000	0.000
155	A	169	ASN	0	0.013	-0.003	34.023	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	170	PHE	0	0.030	0.006	35.073	0.008	0.008	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.935	-0.965	37.201	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	172	ILE	0	-0.083	-0.034	36.787	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.865	-0.923	39.873	-0.163	-0.163	0.000	0.000	0.000	0.000
160	A	174	ASN	0	-0.053	-0.035	38.622	0.006	0.006	0.000	0.000	0.000	0.000
161	A	175	ILE	0	0.086	0.042	38.052	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	176	SER	0	-0.036	-0.034	38.009	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.848	-0.912	36.142	-0.244	-0.244	0.000	0.000	0.000	0.000
164	A	178	TYR	0	0.013	0.013	32.655	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	179	ASN	0	0.027	0.009	33.833	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	180	ILE	0	-0.041	-0.013	29.402	0.011	0.011	0.000	0.000	0.000	0.000
167	A	181	SER	0	0.004	-0.005	32.697	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	182	GLU	-1	-0.818	-0.925	34.829	-0.193	-0.193	0.000	0.000	0.000	0.000
169	A	183	LYS	1	0.735	0.884	33.373	0.262	0.262	0.000	0.000	0.000	0.000
170	A	184	VAL	0	0.005	0.027	32.066	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	185	THR	0	-0.014	-0.020	34.069	0.020	0.020	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.041	0.008	34.405	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	187	SER	0	-0.091	-0.033	33.106	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	188	THR	0	0.009	0.005	29.663	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	189	PRO	0	0.005	0.015	25.962	0.015	0.015	0.000	0.000	0.000	0.000
176	A	190	PRO	0	0.040	0.019	26.423	0.008	0.008	0.000	0.000	0.000	0.000
177	A	191	THR	0	0.005	-0.010	25.436	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	192	PHE	0	-0.015	0.005	23.232	0.034	0.034	0.000	0.000	0.000	0.000
179	A	193	ILE	0	0.025	0.009	24.625	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	194	TRP	0	-0.004	-0.043	21.680	0.056	0.056	0.000	0.000	0.000	0.000
181	A	195	HIS	0	0.018	0.021	26.905	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	196	THR	0	-0.009	-0.009	27.848	0.005	0.005	0.000	0.000	0.000	0.000
183	A	197	ALA	0	0.016	-0.015	30.292	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	198	ASP	-1	-0.800	-0.869	32.664	-0.147	-0.147	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.820	-0.895	29.296	-0.253	-0.253	0.000	0.000	0.000	0.000
186	A	200	GLU	-1	-0.924	-0.971	32.217	-0.147	-0.147	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.069	-0.008	31.200	0.002	0.002	0.000	0.000	0.000	0.000
188	A	202	VAL	0	-0.054	-0.046	29.412	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	203	PRO	0	0.089	0.047	32.457	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	204	ILE	0	0.080	0.037	32.628	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	205	TYR	0	-0.042	-0.006	33.953	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	206	ASN	0	0.037	0.011	31.706	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	207	SER	0	0.080	0.027	29.935	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	208	LEU	0	-0.015	-0.007	31.910	0.003	0.003	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.866	0.929	35.255	0.173	0.173	0.000	0.000	0.000	0.000
196	A	210	TYR	0	0.021	0.018	29.334	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	CYS	0	0.008	-0.005	32.586	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	212	ASP	-1	-0.727	-0.842	34.374	-0.156	-0.156	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.750	0.884	36.672	0.210	0.210	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.032	-0.003	30.704	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	215	SER	0	-0.046	-0.019	35.140	0.004	0.004	0.000	0.000	0.000	0.000
202	A	216	LYS	1	0.839	0.902	37.081	0.154	0.154	0.000	0.000	0.000	0.000
203	A	217	HIS	0	-0.010	-0.001	36.804	0.004	0.004	0.000	0.000	0.000	0.000
204	A	218	GLN	0	-0.041	-0.035	37.145	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	219	VAL	0	0.034	0.038	31.260	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	220	PRO	0	-0.029	-0.004	30.555	0.005	0.005	0.000	0.000	0.000	0.000
207	A	221	PHE	0	0.006	-0.013	29.006	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	222	GLU	-1	-0.816	-0.873	26.868	-0.213	-0.213	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.046	0.015	28.321	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	224	HIS	1	0.759	0.858	26.492	0.239	0.239	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.023	0.012	29.252	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	226	PHE	0	-0.037	-0.001	25.763	0.017	0.017	0.000	0.000	0.000	0.000
213	A	227	GLU	-1	-0.935	-0.958	31.029	-0.102	-0.102	0.000	0.000	0.000	0.000
214	A	228	SER	0	-0.028	-0.036	32.653	0.001	0.001	0.000	0.000	0.000	0.000
215	A	229	GLY	0	-0.007	-0.039	29.158	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	230	PRO	0	-0.005	0.022	27.651	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	231	HIS	0	0.007	0.020	27.184	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	232	GLY	0	0.032	0.003	23.637	0.007	0.007	0.000	0.000	0.000	0.000
219	A	233	VAL	0	-0.061	-0.028	22.512	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	234	SER	0	0.032	0.000	17.695	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	235	LEU	0	0.022	0.023	13.990	0.024	0.024	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.027	-0.006	18.714	0.048	0.048	0.000	0.000	0.000	0.000
223	A	237	ASN	0	0.021	0.008	17.519	0.078	0.078	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.977	0.984	18.625	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.024	-0.017	13.170	0.023	0.023	0.000	0.000	0.000	0.000
226	A	240	THR	0	-0.043	-0.035	15.841	-0.062	-0.062	0.000	0.000	0.000	0.000
227	A	241	ALA	0	0.016	0.018	18.269	0.006	0.006	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.041	-0.002	21.900	0.020	0.020	0.000	0.000	0.000	0.000
229	A	243	SER	0	0.019	0.006	24.145	0.018	0.018	0.000	0.000	0.000	0.000
230	A	244	ASP	-1	-0.849	-0.937	25.846	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	245	ALA	0	-0.008	-0.004	27.664	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.035	-0.027	24.222	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	247	CYS	0	-0.055	-0.012	23.557	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	248	LEU	0	0.022	0.020	24.359	0.022	0.022	0.000	0.000	0.000	0.000
235	A	249	PRO	0	0.060	0.020	24.244	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	250	SER	0	-0.006	-0.006	24.916	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.104	0.050	24.262	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	252	HIS	0	-0.031	0.001	17.251	0.012	0.012	0.000	0.000	0.000	0.000
239	A	253	ARG	1	0.870	0.913	21.023	0.106	0.106	0.000	0.000	0.000	0.000
240	A	254	TRP	0	0.013	0.000	17.688	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	255	VAL	0	0.014	0.029	15.738	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	256	SER	0	0.018	0.024	18.060	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	257	TRP	0	-0.039	-0.029	20.196	0.011	0.011	0.000	0.000	0.000	0.000
244	A	258	ALA	0	-0.014	-0.013	19.211	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.013	-0.007	17.060	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.897	-0.946	18.573	-0.179	-0.179	0.000	0.000	0.000	0.000
247	A	261	TRP	0	-0.092	-0.039	21.676	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	262	LEU	0	0.021	0.007	16.601	0.008	0.008	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.889	-0.938	17.729	-0.242	-0.242	0.000	0.000	0.000	0.000
250	A	264	ARG	1	0.812	0.894	20.565	0.245	0.245	0.000	0.000	0.000	0.000
251	A	265	GLN	0	-0.040	-0.035	22.682	0.032	0.032	0.000	0.000	0.000	0.000
252	A	266	ILE	0	-0.037	-0.002	18.615	0.006	0.006	0.000	0.000	0.000	0.000
253	A	267	LYS	1	0.949	0.958	22.162	0.173	0.173	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.078	-0.024	24.787	0.033	0.033	0.000	0.000	0.000	0.000
255	A	269	LEU	0	-0.017	0.000	22.938	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	270	GLU	-1	-1.024	-0.995	25.670	-0.192	-0.192	0.000	0.000	0.000	0.000

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