FMO DATABASE

FMODB ID: N9MKQ

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	OptH
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	-3594229.531378
FMO2-HF: Nuclear repulsion	3492257.508455
FMO2-HF: Total energy	-101972.022923
FMO2-MP2: Total energy	-102273.511894

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.
-11.255	-7.618	10.065	-7.028	-6.673	-0.019

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 : 0.008 / q_NPA : -0.013

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	-0.029	0.002	3.826	1.040	3.535	-0.030	-1.373	-1.093	-0.001
4	A	18	THR	0	-0.046	-0.021	6.602	-0.252	-0.252	0.000	0.000	0.000	0.000
5	A	19	PHE	0	0.009	0.006	8.039	0.222	0.222	0.000	0.000	0.000	0.000
6	A	20	SER	0	-0.040	-0.012	12.605	0.012	0.012	0.000	0.000	0.000	0.000
7	A	21	LEU	0	-0.017	0.022	16.288	0.017	0.017	0.000	0.000	0.000	0.000
8	A	22	ASN	0	-0.021	-0.022	18.637	0.033	0.033	0.000	0.000	0.000	0.000
9	A	23	ASP	-1	-0.932	-0.966	21.584	-0.341	-0.341	0.000	0.000	0.000	0.000
10	A	24	THR	0	-0.026	-0.019	22.190	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.030	-0.003	19.818	0.015	0.015	0.000	0.000	0.000	0.000
12	A	26	TRP	0	0.005	0.018	14.415	0.008	0.008	0.000	0.000	0.000	0.000
13	A	27	VAL	0	0.036	0.001	12.901	0.036	0.036	0.000	0.000	0.000	0.000
14	A	28	ASP	-1	-0.912	-0.933	8.629	-1.899	-1.899	0.000	0.000	0.000	0.000
15	A	29	PHE	0	0.012	-0.013	6.156	0.062	0.062	0.000	0.000	0.000	0.000
16	A	30	TYR	0	-0.096	-0.066	3.849	-1.258	-1.042	0.001	-0.063	-0.153	0.000
17	A	31	GLN	0	0.041	0.011	3.486	0.349	1.223	0.011	-0.329	-0.556	0.000
18	A	32	LEU	0	-0.017	0.007	2.080	-3.927	-4.180	10.077	-5.166	-4.658	-0.018
19	A	33	GLN	0	0.016	-0.005	4.148	-1.982	-1.925	0.000	-0.033	-0.024	0.000
20	A	34	ASN	0	0.055	0.023	7.133	0.461	0.461	0.000	0.000	0.000	0.000
21	A	35	PRO	0	-0.002	-0.017	9.188	-0.171	-0.171	0.000	0.000	0.000	0.000
22	A	36	ARG	1	0.942	0.983	10.887	-1.015	-1.015	0.000	0.000	0.000	0.000
23	A	37	GLN	0	-0.026	-0.022	13.093	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.036	-0.028	15.061	0.000	0.000	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.913	-0.949	11.065	0.514	0.514	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.056	-0.010	13.186	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	41	TYR	0	-0.002	-0.004	13.064	0.009	0.009	0.000	0.000	0.000	0.000
28	A	42	THR	0	-0.021	-0.010	13.400	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	43	PHE	0	-0.019	-0.006	8.346	0.017	0.017	0.000	0.000	0.000	0.000
30	A	44	PRO	0	0.060	0.040	12.820	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	45	ALA	0	0.019	-0.004	12.111	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	46	ILE	0	-0.028	-0.023	12.518	0.109	0.109	0.000	0.000	0.000	0.000
33	A	47	ILE	0	0.038	0.014	13.043	-0.179	-0.179	0.000	0.000	0.000	0.000
34	A	48	ILE	0	-0.017	-0.011	12.076	0.101	0.101	0.000	0.000	0.000	0.000
35	A	49	CYS	0	-0.013	-0.004	15.560	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	50	PRO	0	0.020	0.019	15.795	0.083	0.083	0.000	0.000	0.000	0.000
37	A	51	GLY	0	0.084	0.063	18.228	0.034	0.034	0.000	0.000	0.000	0.000
38	A	52	GLY	0	0.015	-0.001	21.184	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	53	GLY	0	0.005	-0.010	23.769	0.011	0.011	0.000	0.000	0.000	0.000
40	A	54	TYR	0	0.011	-0.007	25.381	0.013	0.013	0.000	0.000	0.000	0.000
41	A	55	GLN	0	0.057	0.043	26.110	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	56	HIS	0	0.009	-0.020	22.343	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	57	ILE	0	0.040	0.020	16.655	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	58	SER	0	-0.015	-0.024	18.921	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	59	GLN	0	0.111	0.051	15.067	-0.091	-0.091	0.000	0.000	0.000	0.000
46	A	60	ARG	1	0.795	0.897	15.421	0.258	0.258	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.808	-0.901	16.586	-0.384	-0.384	0.000	0.000	0.000	0.000
48	A	62	SER	0	0.052	0.016	12.659	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	63	ASP	-1	-0.864	-0.924	7.837	-2.454	-2.454	0.000	0.000	0.000	0.000
50	A	64	PRO	0	-0.006	-0.011	9.267	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	65	LEU	0	0.025	0.003	11.199	0.090	0.090	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.001	-0.005	7.900	0.111	0.111	0.000	0.000	0.000	0.000
53	A	67	LEU	0	0.015	0.009	5.343	0.119	0.119	0.000	0.000	0.000	0.000
54	A	68	ALA	0	0.000	0.011	7.777	0.389	0.389	0.000	0.000	0.000	0.000
55	A	69	PHE	0	0.027	-0.006	11.000	0.201	0.201	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.011	0.004	3.417	-0.329	-0.081	0.006	-0.064	-0.189	0.000
57	A	71	ALA	0	-0.085	-0.044	7.835	0.643	0.643	0.000	0.000	0.000	0.000
58	A	72	GLN	0	-0.106	-0.044	9.349	0.229	0.229	0.000	0.000	0.000	0.000
59	A	73	GLY	0	-0.001	0.017	10.669	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	74	TYR	0	-0.006	-0.007	10.178	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	75	GLN	0	0.008	0.015	6.703	-0.131	-0.131	0.000	0.000	0.000	0.000
62	A	76	VAL	0	0.024	0.017	7.711	0.110	0.110	0.000	0.000	0.000	0.000
63	A	77	LEU	0	0.000	0.016	8.820	-0.565	-0.565	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.012	-0.001	10.357	0.270	0.270	0.000	0.000	0.000	0.000
65	A	79	LEU	0	0.027	0.019	12.045	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	80	ASN	0	-0.086	-0.039	15.014	0.116	0.116	0.000	0.000	0.000	0.000
67	A	81	TYR	0	-0.055	-0.068	16.705	0.061	0.061	0.000	0.000	0.000	0.000
68	A	82	THR	0	-0.021	0.014	20.216	0.010	0.010	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.009	0.002	22.388	0.010	0.010	0.000	0.000	0.000	0.000
70	A	84	MET	0	-0.034	-0.026	24.984	0.009	0.009	0.000	0.000	0.000	0.000
71	A	85	ASN	0	-0.120	-0.057	23.618	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	86	LYS	1	0.862	0.944	20.000	0.507	0.507	0.000	0.000	0.000	0.000
73	A	87	GLY	0	-0.008	0.020	26.210	0.008	0.008	0.000	0.000	0.000	0.000
74	A	88	THR	0	-0.017	0.016	29.973	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	89	ASN	0	0.003	-0.010	31.071	0.006	0.006	0.000	0.000	0.000	0.000
76	A	90	TYR	0	0.054	0.016	33.246	0.010	0.010	0.000	0.000	0.000	0.000
77	A	91	ASN	0	0.088	0.051	32.230	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	92	PHE	0	-0.035	-0.023	27.041	0.002	0.002	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.023	0.012	28.377	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	94	SER	0	-0.029	-0.013	29.101	0.000	0.000	0.000	0.000	0.000	0.000
81	A	95	GLN	0	0.012	-0.006	25.721	0.016	0.016	0.000	0.000	0.000	0.000
82	A	96	ASN	0	-0.048	-0.028	23.990	0.007	0.007	0.000	0.000	0.000	0.000
83	A	97	LEU	0	0.010	0.000	23.967	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	98	GLU	-1	-0.884	-0.930	24.883	-0.302	-0.302	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.759	-0.912	20.821	-0.492	-0.492	0.000	0.000	0.000	0.000
86	A	100	VAL	0	0.018	-0.003	19.788	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	101	GLN	0	-0.022	-0.012	20.047	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	102	ALA	0	-0.030	-0.018	19.746	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.019	0.024	15.044	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	104	PHE	0	0.028	0.011	16.414	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	105	SER	0	-0.082	-0.030	18.219	0.032	0.032	0.000	0.000	0.000	0.000
92	A	106	LEU	0	0.020	-0.006	14.022	0.021	0.021	0.000	0.000	0.000	0.000
93	A	107	ILE	0	-0.007	0.004	13.825	0.003	0.003	0.000	0.000	0.000	0.000
94	A	108	HIS	0	-0.047	-0.048	15.352	0.038	0.038	0.000	0.000	0.000	0.000
95	A	109	GLN	0	-0.061	-0.029	16.508	0.021	0.021	0.000	0.000	0.000	0.000
96	A	110	ASN	0	0.010	0.017	12.233	0.107	0.107	0.000	0.000	0.000	0.000
97	A	111	HIS	0	-0.054	-0.023	12.510	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	112	LYS	1	0.947	0.979	13.879	0.179	0.179	0.000	0.000	0.000	0.000
99	A	113	GLU	-1	-0.928	-0.964	9.255	-0.664	-0.664	0.000	0.000	0.000	0.000
100	A	114	TRP	0	-0.025	-0.013	7.727	-0.148	-0.148	0.000	0.000	0.000	0.000
101	A	115	GLN	0	-0.009	-0.001	9.303	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	116	ILE	0	-0.005	0.003	10.427	0.113	0.113	0.000	0.000	0.000	0.000
103	A	117	ASN	0	0.026	-0.005	12.851	0.035	0.035	0.000	0.000	0.000	0.000
104	A	118	PRO	0	0.002	0.013	16.448	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	119	GLU	-1	-0.905	-0.981	18.408	-0.194	-0.194	0.000	0.000	0.000	0.000
106	A	120	GLN	0	-0.049	-0.037	17.743	0.035	0.035	0.000	0.000	0.000	0.000
107	A	121	VAL	0	0.000	0.020	16.296	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	122	PHE	0	-0.016	-0.007	17.344	0.049	0.049	0.000	0.000	0.000	0.000
109	A	123	LEU	0	0.017	0.011	17.528	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.032	-0.002	15.494	0.057	0.057	0.000	0.000	0.000	0.000
111	A	125	GLY	0	0.038	0.018	18.692	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	126	CYS	0	-0.040	-0.015	19.165	0.026	0.026	0.000	0.000	0.000	0.000
113	A	127	SER	0	0.076	0.021	22.016	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	128	ALA	0	0.001	-0.036	25.167	0.000	0.000	0.000	0.000	0.000	0.000
115	A	129	GLY	0	0.041	0.030	21.666	0.003	0.003	0.000	0.000	0.000	0.000
116	A	130	GLY	0	-0.077	-0.047	22.524	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	131	HIS	0	-0.013	0.022	23.988	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.042	0.015	21.853	0.014	0.014	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.015	0.003	22.393	0.005	0.005	0.000	0.000	0.000	0.000
120	A	134	ALA	0	0.015	-0.001	23.928	0.014	0.014	0.000	0.000	0.000	0.000
121	A	135	TRP	0	-0.022	-0.012	27.289	0.026	0.026	0.000	0.000	0.000	0.000
122	A	136	TYR	0	0.013	-0.007	23.357	0.005	0.005	0.000	0.000	0.000	0.000
123	A	137	GLY	0	-0.023	0.014	26.729	0.003	0.003	0.000	0.000	0.000	0.000
124	A	138	ASN	0	-0.130	-0.110	27.706	0.028	0.028	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.007	0.017	30.554	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.751	-0.886	26.387	-0.308	-0.308	0.000	0.000	0.000	0.000
127	A	141	GLN	0	-0.005	0.001	27.230	0.022	0.022	0.000	0.000	0.000	0.000
128	A	142	ILE	0	-0.025	0.005	23.288	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	HIS	1	0.835	0.892	22.078	0.302	0.302	0.000	0.000	0.000	0.000
130	A	144	ARG	1	1.002	1.018	23.356	0.179	0.179	0.000	0.000	0.000	0.000
131	A	145	PRO	0	-0.003	0.013	21.619	0.005	0.005	0.000	0.000	0.000	0.000
132	A	146	LYS	1	0.860	0.951	21.296	0.269	0.269	0.000	0.000	0.000	0.000
133	A	147	GLY	0	0.032	0.012	22.850	0.032	0.032	0.000	0.000	0.000	0.000
134	A	148	VAL	0	-0.016	-0.011	21.640	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	149	ILE	0	-0.020	-0.013	18.619	0.040	0.040	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.017	-0.009	21.737	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	151	CYS	0	-0.021	0.034	19.828	0.033	0.033	0.000	0.000	0.000	0.000
138	A	152	TYR	0	-0.026	-0.018	21.326	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	153	PRO	0	-0.028	0.000	25.733	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.020	0.026	26.879	0.017	0.017	0.000	0.000	0.000	0.000
141	A	155	THR	0	-0.027	-0.053	29.534	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	156	SER	0	0.074	0.010	32.086	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	PHE	0	-0.036	-0.008	30.896	0.002	0.002	0.000	0.000	0.000	0.000
144	A	158	THR	0	0.047	0.014	35.450	0.005	0.005	0.000	0.000	0.000	0.000
145	A	159	PHE	0	-0.072	-0.037	35.010	0.013	0.013	0.000	0.000	0.000	0.000
146	A	160	GLY	0	0.003	-0.002	35.635	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	161	TRP	0	0.032	0.040	29.578	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	162	PRO	0	0.001	-0.012	33.045	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	163	SER	0	-0.011	0.004	34.752	0.005	0.005	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.930	-0.952	36.611	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.020	-0.020	37.988	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.044	-0.037	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	167	HIS	0	0.058	0.014	32.451	0.003	0.003	0.000	0.000	0.000	0.000
154	A	168	PHE	0	-0.084	-0.031	30.610	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	169	ASN	0	0.010	0.010	33.863	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	170	PHE	0	0.018	0.005	34.489	0.004	0.004	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.914	-0.957	37.107	-0.142	-0.142	0.000	0.000	0.000	0.000
158	A	172	ILE	0	-0.095	-0.038	36.816	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.885	-0.939	39.988	-0.131	-0.131	0.000	0.000	0.000	0.000
160	A	174	ASN	0	-0.039	-0.023	38.900	0.005	0.005	0.000	0.000	0.000	0.000
161	A	175	ILE	0	0.083	0.039	38.332	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	176	SER	0	-0.045	-0.042	38.307	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.877	-0.936	36.404	-0.167	-0.167	0.000	0.000	0.000	0.000
164	A	178	TYR	0	0.015	0.004	32.683	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	179	ASN	0	0.041	0.010	34.169	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	180	ILE	0	-0.060	-0.010	29.971	0.011	0.011	0.000	0.000	0.000	0.000
167	A	181	SER	0	0.034	0.001	33.098	0.002	0.002	0.000	0.000	0.000	0.000
168	A	182	GLU	-1	-0.897	-0.965	35.142	-0.123	-0.123	0.000	0.000	0.000	0.000
169	A	183	LYS	1	0.745	0.919	33.861	0.184	0.184	0.000	0.000	0.000	0.000
170	A	184	VAL	0	0.014	0.030	32.465	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	185	THR	0	-0.006	-0.011	34.569	0.013	0.013	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.026	-0.004	34.877	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	187	SER	0	-0.097	-0.045	33.491	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	188	THR	0	0.006	0.007	29.945	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	189	PRO	0	-0.025	0.002	26.450	0.013	0.013	0.000	0.000	0.000	0.000
176	A	190	PRO	0	0.051	0.016	26.747	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	191	THR	0	-0.014	-0.009	25.636	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	192	PHE	0	-0.020	-0.002	23.286	0.023	0.023	0.000	0.000	0.000	0.000
179	A	193	ILE	0	0.058	0.018	24.717	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	194	TRP	0	-0.013	-0.061	21.329	0.040	0.040	0.000	0.000	0.000	0.000
181	A	195	HIS	0	-0.022	-0.007	26.837	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	196	THR	0	0.018	-0.001	27.527	0.009	0.009	0.000	0.000	0.000	0.000
183	A	197	ALA	0	0.016	-0.015	30.139	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	198	ASP	-1	-0.822	-0.910	32.395	-0.119	-0.119	0.000	0.000	0.000	0.000
185	A	199	ASP	-1	-0.804	-0.911	29.053	-0.207	-0.207	0.000	0.000	0.000	0.000
186	A	200	GLU	-1	-0.928	-0.971	31.936	-0.124	-0.124	0.000	0.000	0.000	0.000
187	A	201	GLY	0	-0.082	-0.014	30.891	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	VAL	0	-0.062	-0.034	29.244	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	203	PRO	0	0.087	0.044	32.198	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	ILE	0	0.086	0.032	32.190	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	205	TYR	0	-0.035	-0.005	33.800	0.001	0.001	0.000	0.000	0.000	0.000
192	A	206	ASN	0	0.031	0.024	31.568	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	207	SER	0	0.081	0.041	29.754	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	208	LEU	0	-0.007	-0.008	31.847	0.006	0.006	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.874	0.948	35.225	0.116	0.116	0.000	0.000	0.000	0.000
196	A	210	TYR	0	0.022	0.018	29.656	0.002	0.002	0.000	0.000	0.000	0.000
197	A	211	CYS	0	0.014	0.000	32.565	0.002	0.002	0.000	0.000	0.000	0.000
198	A	212	ASP	-1	-0.797	-0.902	34.449	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.830	0.914	36.820	0.126	0.126	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.029	0.005	30.900	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	215	SER	0	-0.037	-0.019	35.320	0.006	0.006	0.000	0.000	0.000	0.000
202	A	216	LYS	1	0.922	0.957	37.270	0.085	0.085	0.000	0.000	0.000	0.000
203	A	217	HIS	0	-0.034	-0.004	37.130	0.001	0.001	0.000	0.000	0.000	0.000
204	A	218	GLN	0	-0.051	-0.037	37.481	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	219	VAL	0	0.028	0.038	31.550	0.002	0.002	0.000	0.000	0.000	0.000
206	A	220	PRO	0	-0.038	-0.004	30.755	0.002	0.002	0.000	0.000	0.000	0.000
207	A	221	PHE	0	0.016	-0.020	29.273	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	222	GLU	-1	-0.840	-0.888	27.223	-0.066	-0.066	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.042	0.012	28.491	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	224	HIS	1	0.741	0.845	26.593	0.109	0.109	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.027	0.017	29.273	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	226	PHE	0	-0.037	-0.002	25.562	0.014	0.014	0.000	0.000	0.000	0.000
213	A	227	GLU	-1	-0.937	-0.958	30.976	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	228	SER	0	-0.036	-0.023	32.506	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	229	GLY	0	-0.018	-0.037	28.921	0.000	0.000	0.000	0.000	0.000	0.000
216	A	230	PRO	0	-0.002	0.024	27.105	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	231	HIS	0	0.033	0.030	26.314	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	232	GLY	0	0.002	-0.005	23.272	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	233	VAL	0	-0.039	0.007	22.130	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	234	SER	0	0.024	0.008	17.244	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	235	LEU	0	0.049	0.028	13.846	0.037	0.037	0.000	0.000	0.000	0.000
222	A	236	ALA	0	-0.022	0.006	18.529	0.048	0.048	0.000	0.000	0.000	0.000
223	A	237	ASN	0	0.094	0.042	16.387	0.056	0.056	0.000	0.000	0.000	0.000
224	A	238	ARG	1	0.938	0.971	18.138	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	239	THR	0	-0.042	-0.022	13.082	0.027	0.027	0.000	0.000	0.000	0.000
226	A	240	THR	0	-0.040	-0.036	15.501	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	241	ALA	0	0.019	0.010	17.851	0.023	0.023	0.000	0.000	0.000	0.000
228	A	242	PRO	0	-0.041	0.011	21.446	0.007	0.007	0.000	0.000	0.000	0.000
229	A	243	SER	0	0.022	0.005	23.598	0.014	0.014	0.000	0.000	0.000	0.000
230	A	244	ASP	-1	-0.850	-0.936	25.403	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	245	ALA	0	-0.013	-0.007	27.311	0.001	0.001	0.000	0.000	0.000	0.000
232	A	246	TYR	0	-0.029	-0.020	23.774	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	247	CYS	0	-0.073	-0.018	23.316	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	248	LEU	0	0.031	0.019	24.101	0.022	0.022	0.000	0.000	0.000	0.000
235	A	249	PRO	0	0.064	0.027	24.169	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	250	SER	0	-0.006	-0.023	24.894	0.002	0.002	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.070	0.036	24.002	0.004	0.004	0.000	0.000	0.000	0.000
238	A	252	HIS	0	-0.048	-0.021	17.332	0.022	0.022	0.000	0.000	0.000	0.000
239	A	253	ARG	1	0.904	0.942	21.058	0.050	0.050	0.000	0.000	0.000	0.000
240	A	254	TRP	0	0.003	-0.009	17.697	0.017	0.017	0.000	0.000	0.000	0.000
241	A	255	VAL	0	0.011	0.027	15.833	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	256	SER	0	0.003	0.006	18.271	0.021	0.021	0.000	0.000	0.000	0.000
243	A	257	TRP	0	-0.032	-0.023	20.434	0.015	0.015	0.000	0.000	0.000	0.000
244	A	258	ALA	0	-0.009	-0.014	19.414	0.007	0.007	0.000	0.000	0.000	0.000
245	A	259	SER	0	0.023	0.009	17.335	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	260	ASP	-1	-0.885	-0.946	18.935	0.035	0.035	0.000	0.000	0.000	0.000
247	A	261	TRP	0	-0.088	-0.047	21.915	0.002	0.002	0.000	0.000	0.000	0.000
248	A	262	LEU	0	0.015	0.004	16.975	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.897	-0.939	17.810	0.123	0.123	0.000	0.000	0.000	0.000
250	A	264	ARG	1	0.846	0.937	21.102	0.046	0.046	0.000	0.000	0.000	0.000
251	A	265	GLN	0	-0.029	-0.032	23.097	0.009	0.009	0.000	0.000	0.000	0.000
252	A	266	ILE	0	-0.022	0.008	19.260	0.000	0.000	0.000	0.000	0.000	0.000
253	A	267	LYS	1	0.928	0.949	22.640	-0.076	-0.076	0.000	0.000	0.000	0.000
254	A	268	ASN	0	-0.095	-0.035	25.243	0.005	0.005	0.000	0.000	0.000	0.000
255	A	269	LEU	0	0.016	0.016	22.978	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	270	GLU	-1	-1.035	-0.998	25.607	-0.026	-0.026	0.000	0.000	0.000	0.000

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