FMO DATABASE

FMODB ID: K9NL3

Calculation Name: 2E3D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E3D

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEP3

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4003710.389245
FMO2-HF: Nuclear repulsion	3889273.876277
FMO2-HF: Total energy	-114436.512968
FMO2-MP2: Total energy	-114764.18979

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:5:ASN)

Summations of interaction energy for fragment #1(A:5: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.
-14.165	-9.889	1.703	-2.686	-3.292	0.023

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.021

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	LYS	1	0.849	0.895	3.722	2.846	5.757	-0.001	-1.430	-1.480	0.004
4	A	8	VAL	0	-0.012	0.000	6.027	0.061	0.061	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.869	0.936	2.267	-21.300	-19.935	1.704	-1.256	-1.812	0.019
6	A	10	LYS	1	0.852	0.929	6.952	-2.075	-2.075	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.036	0.035	10.719	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.035	-0.020	13.495	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.020	0.000	16.990	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.026	0.008	19.844	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.039	0.004	23.075	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.036	0.009	25.693	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.015	0.011	28.221	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.023	-0.001	30.916	0.009	0.009	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.054	0.015	33.671	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	20	THR	0	0.022	0.003	34.427	0.000	0.000	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.884	0.968	31.571	-0.216	-0.216	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.005	-0.007	34.332	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.018	0.060	37.673	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.004	-0.041	40.313	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.058	0.039	38.125	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	THR	0	0.039	0.008	34.579	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.878	0.931	36.972	-0.123	-0.123	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.039	-0.030	38.172	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.020	0.040	34.196	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	PRO	0	0.040	0.019	30.020	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.817	0.893	29.611	-0.255	-0.255	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.780	-0.907	25.965	0.297	0.297	0.000	0.000	0.000	0.000
29	A	33	MET	0	0.011	0.011	27.501	0.024	0.024	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.048	-0.012	29.780	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	35	PRO	0	-0.002	0.014	30.266	0.020	0.020	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.044	0.044	28.493	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.020	0.000	30.701	0.008	0.008	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.835	-0.886	30.401	0.215	0.215	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.933	0.957	25.547	-0.250	-0.250	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.037	0.000	26.171	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.020	0.004	26.129	0.025	0.025	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.003	-0.021	21.763	0.027	0.027	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.065	0.029	21.720	0.028	0.028	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.033	0.000	20.885	0.047	0.047	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.028	0.012	19.194	0.043	0.043	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.004	0.011	16.757	0.094	0.094	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.013	-0.011	16.137	0.132	0.132	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.778	-0.850	16.176	0.654	0.654	0.000	0.000	0.000	0.000
45	A	49	CYS	0	-0.080	-0.042	13.266	0.089	0.089	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.009	0.001	11.755	0.263	0.263	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.029	0.006	11.447	0.163	0.163	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.008	-0.003	11.273	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.036	-0.022	7.409	0.361	0.361	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.044	-0.024	6.919	0.989	0.989	0.000	0.000	0.000	0.000
51	A	55	THR	0	0.023	0.004	7.657	-0.218	-0.218	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.886	-0.932	8.509	2.083	2.083	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.022	0.012	11.617	0.067	0.067	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.008	-0.011	14.732	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.025	0.030	17.299	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.014	-0.002	20.758	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.054	-0.012	23.095	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	62	HIS	0	0.030	0.022	26.319	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	63	SER	0	0.001	-0.012	29.850	0.009	0.009	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.087	-0.054	32.115	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.788	0.877	28.692	-0.296	-0.296	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.050	0.029	28.408	0.013	0.013	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.024	-0.004	28.355	0.014	0.014	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.026	0.006	23.945	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.873	-0.962	23.570	0.384	0.384	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.043	-0.030	24.852	0.010	0.010	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.042	-0.019	24.229	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.024	-0.028	20.538	0.006	0.006	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.892	-0.906	22.002	0.325	0.325	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.001	0.003	23.990	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.022	0.012	26.102	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	76	PHE	0	-0.005	0.003	29.671	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.965	-0.993	31.333	0.129	0.129	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.009	-0.012	30.871	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.745	-0.887	27.726	0.203	0.203	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.025	0.026	31.808	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	81	MET	0	-0.064	-0.044	34.778	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.061	0.017	31.911	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.789	-0.869	31.694	0.113	0.113	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.760	0.882	34.929	-0.118	-0.118	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.845	0.896	37.753	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.085	-0.032	37.559	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.948	0.952	36.370	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.901	0.970	32.222	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.052	0.034	29.981	0.001	0.001	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.098	0.042	29.069	0.009	0.009	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.072	-0.019	29.007	0.009	0.009	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.900	-0.947	24.505	0.210	0.210	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.945	-0.975	24.969	0.229	0.229	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.026	-0.039	24.840	0.022	0.022	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.087	-0.039	23.753	0.012	0.012	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.035	-0.028	20.843	0.032	0.032	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.085	-0.005	20.103	0.046	0.046	0.000	0.000	0.000	0.000
94	A	98	CYS	0	0.000	0.005	16.663	0.073	0.073	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.026	0.013	14.022	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.027	0.003	14.925	0.079	0.079	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.056	-0.018	9.992	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.010	-0.008	10.747	0.260	0.260	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.035	-0.010	12.817	-0.192	-0.192	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.031	0.014	14.722	0.123	0.123	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.046	-0.014	13.186	-0.107	-0.107	0.000	0.000	0.000	0.000
102	A	106	GLN	0	0.031	0.014	18.774	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.002	0.011	21.606	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.871	0.942	23.633	-0.276	-0.276	0.000	0.000	0.000	0.000
105	A	109	GLN	0	0.006	-0.016	27.067	0.008	0.008	0.000	0.000	0.000	0.000
106	A	110	GLY	0	-0.028	-0.019	28.094	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.027	-0.017	31.420	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.002	-0.018	32.108	0.010	0.010	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.869	0.908	31.234	-0.167	-0.167	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.118	0.086	30.074	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.008	0.012	23.156	0.012	0.012	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.078	0.041	24.942	0.027	0.027	0.000	0.000	0.000	0.000
113	A	117	HIS	0	0.073	0.039	24.984	0.027	0.027	0.000	0.000	0.000	0.000
114	A	118	ALA	0	-0.011	-0.003	24.828	0.011	0.011	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.037	0.001	19.380	0.032	0.032	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.016	0.029	20.977	0.037	0.037	0.000	0.000	0.000	0.000
117	A	121	CYS	0	-0.106	-0.051	22.788	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.037	0.015	18.363	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	HIS	1	0.824	0.921	18.437	-0.298	-0.298	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.056	-0.039	18.649	0.023	0.023	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.026	-0.006	16.159	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.015	-0.019	12.940	0.078	0.078	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.015	0.019	13.853	0.068	0.068	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.933	-0.962	15.983	0.297	0.297	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.835	-0.911	10.135	0.471	0.471	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.002	0.023	9.870	-0.087	-0.087	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.050	-0.022	11.351	0.302	0.302	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.063	0.038	12.242	-0.150	-0.150	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.058	-0.029	13.937	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.037	0.003	15.399	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.032	0.007	19.151	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.020	0.008	22.677	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.810	-0.900	23.604	0.265	0.265	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.001	0.016	24.468	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.025	-0.022	23.841	0.043	0.043	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.029	0.002	19.638	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.773	-0.869	22.886	0.260	0.260	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.805	-0.903	22.291	0.325	0.325	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.118	-0.064	23.217	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.934	-0.967	25.562	0.161	0.161	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.048	-0.005	20.834	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.782	-0.854	17.514	0.397	0.397	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.012	-0.013	17.180	0.037	0.037	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.079	-0.057	13.816	0.110	0.110	0.000	0.000	0.000	0.000
145	A	149	GLN	0	-0.053	-0.024	12.690	0.080	0.080	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.801	-0.897	14.489	0.223	0.223	0.000	0.000	0.000	0.000
147	A	151	ASN	0	0.003	-0.012	15.947	0.069	0.069	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.039	0.016	12.621	0.001	0.001	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.065	0.032	11.243	0.137	0.137	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.829	-0.869	10.885	0.223	0.223	0.000	0.000	0.000	0.000
151	A	155	MET	0	-0.054	-0.020	12.593	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.007	-0.009	7.659	-0.105	-0.105	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.881	0.936	8.206	-0.424	-0.424	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.853	0.911	9.249	-0.220	-0.220	0.000	0.000	0.000	0.000
155	A	159	PHE	0	-0.025	0.003	9.573	-0.134	-0.134	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.801	-0.889	6.016	0.186	0.186	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-1.015	-0.999	8.129	-0.822	-0.822	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.057	-0.057	9.640	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.012	0.010	11.840	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	HIS	0	-0.077	-0.060	13.084	0.071	0.071	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.027	0.020	15.487	0.075	0.075	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.018	-0.006	14.832	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.017	-0.026	17.715	0.078	0.078	0.000	0.000	0.000	0.000
164	A	168	MET	0	-0.018	0.004	18.951	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.006	-0.024	21.639	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.787	-0.871	25.079	0.229	0.229	0.000	0.000	0.000	0.000
167	A	171	PRO	0	-0.007	-0.004	27.573	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	172	VAL	0	-0.024	-0.003	31.158	0.005	0.005	0.000	0.000	0.000	0.000
169	A	173	ALA	0	-0.026	-0.020	34.070	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.855	-0.910	37.479	0.094	0.094	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.039	0.013	35.264	0.008	0.008	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.097	-0.061	36.569	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.046	-0.014	36.867	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	TYR	0	-0.039	-0.025	31.180	0.008	0.008	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.036	0.054	30.605	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.026	-0.026	30.264	0.011	0.011	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.064	0.033	26.019	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.841	-0.900	29.407	0.044	0.044	0.000	0.000	0.000	0.000
179	A	183	CYS	0	0.019	0.012	26.286	0.004	0.004	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.930	0.947	29.102	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	GLY	0	-0.016	-0.015	32.030	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.099	-0.032	27.899	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.940	-0.961	29.764	0.061	0.061	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.001	0.006	23.449	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	189	ALA	0	-0.014	-0.003	25.092	0.009	0.009	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.006	-0.015	24.156	0.006	0.006	0.000	0.000	0.000	0.000
187	A	191	GLY	0	-0.032	-0.025	19.732	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.944	-0.955	19.257	0.007	0.007	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.028	-0.014	17.478	0.032	0.032	0.000	0.000	0.000	0.000
190	A	194	VAL	0	-0.020	-0.011	20.177	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	195	PRO	0	-0.039	-0.015	22.207	0.020	0.020	0.000	0.000	0.000	0.000
192	A	196	MET	0	-0.027	-0.006	23.699	0.014	0.014	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.053	-0.035	26.073	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.032	0.013	28.637	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	199	VAL	0	-0.018	-0.012	26.925	0.009	0.009	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.003	-0.004	30.165	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.832	-0.906	33.129	0.164	0.164	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.805	0.896	34.337	-0.152	-0.152	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.019	0.008	35.593	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.999	0.995	38.619	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.037	-0.018	40.567	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	ASP	-1	-0.969	-0.987	41.400	0.057	0.057	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.045	-0.020	40.333	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.026	-0.002	36.913	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	PRO	0	0.014	0.022	33.259	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.019	-0.024	31.475	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.010	-0.023	33.316	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.045	0.028	27.594	0.009	0.009	0.000	0.000	0.000	0.000
209	A	213	ALA	0	-0.012	-0.008	29.693	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.010	0.010	24.589	0.013	0.013	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.020	0.004	23.719	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.015	-0.004	23.383	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.724	0.819	18.077	-0.474	-0.474	0.000	0.000	0.000	0.000
214	A	218	TYR	0	-0.009	-0.021	17.981	-0.068	-0.068	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.054	0.047	12.081	0.136	0.136	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.047	-0.022	14.809	-0.149	-0.149	0.000	0.000	0.000	0.000
217	A	221	SER	0	0.061	0.007	14.338	0.142	0.142	0.000	0.000	0.000	0.000
218	A	222	ALA	0	-0.009	-0.011	13.939	0.036	0.036	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.813	-0.906	15.791	0.025	0.025	0.000	0.000	0.000	0.000
220	A	224	ILE	0	0.013	0.015	17.912	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	225	TRP	0	-0.038	-0.034	15.717	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.041	-0.027	20.779	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.013	0.001	23.548	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.009	0.007	21.431	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	229	ALA	0	-0.062	-0.030	25.351	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.806	0.895	27.252	-0.131	-0.131	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.043	-0.023	30.402	0.011	0.011	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.021	-0.009	32.658	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	233	PRO	0	0.002	-0.005	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.015	-0.005	39.138	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.001	0.021	36.973	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.009	0.011	38.763	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.897	-0.964	35.555	0.131	0.131	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.984	-0.980	32.705	0.180	0.180	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.022	0.009	28.127	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	GLN	0	0.000	-0.001	29.277	0.012	0.012	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.015	-0.011	21.896	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.054	0.021	25.611	0.006	0.006	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.860	-0.918	27.619	0.134	0.134	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.044	-0.028	24.730	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.019	-0.013	22.631	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.930	-0.975	24.978	0.094	0.094	0.000	0.000	0.000	0.000
243	A	247	MET	0	0.108	0.082	27.119	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.055	-0.032	19.849	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.017	-0.002	24.136	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-1.007	-0.990	25.504	0.022	0.022	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.740	0.870	22.091	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.839	-0.917	18.826	0.022	0.022	0.000	0.000	0.000	0.000
249	A	253	THR	0	-0.015	0.005	20.060	0.027	0.027	0.000	0.000	0.000	0.000
250	A	254	VAL	0	0.027	0.017	19.896	0.006	0.006	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.788	-0.849	17.722	-0.074	-0.074	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.025	0.011	20.473	0.045	0.045	0.000	0.000	0.000	0.000
253	A	257	TYR	0	-0.023	-0.040	17.602	0.005	0.005	0.000	0.000	0.000	0.000
254	A	258	HIS	0	-0.042	-0.035	20.662	0.033	0.033	0.000	0.000	0.000	0.000
255	A	259	MET	0	-0.032	-0.003	21.568	0.014	0.014	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.828	0.906	18.494	-0.252	-0.252	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.041	0.030	22.868	0.030	0.030	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.838	0.904	25.402	-0.208	-0.208	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.018	-0.034	25.792	0.026	0.026	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.051	-0.045	26.968	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.741	-0.847	28.024	0.241	0.241	0.000	0.000	0.000	0.000
262	A	266	CYS	0	-0.063	-0.032	29.416	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	267	GLY	0	-0.021	-0.022	31.161	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.099	-0.075	31.975	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.914	0.938	35.408	-0.137	-0.137	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.019	0.004	37.394	0.002	0.002	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.078	0.043	34.422	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	272	TYR	0	0.003	-0.030	32.281	0.000	0.000	0.000	0.000	0.000	0.000
269	A	273	MET	0	-0.059	-0.032	34.235	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	274	GLN	0	-0.007	-0.015	35.856	0.002	0.002	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.104	0.061	30.987	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.037	-0.012	32.777	0.004	0.004	0.000	0.000	0.000	0.000
273	A	277	VAL	0	0.008	0.003	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.829	-0.897	32.613	0.174	0.174	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.016	-0.033	25.385	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	280	GLY	0	-0.037	-0.021	32.132	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	281	ILE	0	-0.066	-0.039	35.183	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	282	ARG	1	0.776	0.860	29.222	-0.209	-0.209	0.000	0.000	0.000	0.000
279	A	283	HIS	0	-0.036	0.001	31.607	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	284	ASN	0	0.033	0.002	29.473	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.031	-0.024	31.600	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.011	-0.018	34.639	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.070	0.063	35.589	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	288	THR	0	-0.044	-0.034	36.739	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.945	-0.973	39.384	0.094	0.094	0.000	0.000	0.000	0.000
286	A	290	PHE	0	-0.006	0.006	38.415	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	291	LYS	1	0.812	0.878	39.358	-0.098	-0.098	0.000	0.000	0.000	0.000
288	A	292	ALA	0	-0.010	0.008	41.424	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	293	TRP	0	-0.031	-0.020	43.370	0.002	0.002	0.000	0.000	0.000	0.000
290	A	294	LEU	0	-0.012	-0.023	40.977	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.909	-0.937	44.547	0.085	0.085	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-1.013	-1.000	46.909	0.073	0.073	0.000	0.000	0.000	0.000
293	A	297	GLU	-1	-0.899	-0.949	48.199	0.077	0.077	0.000	0.000	0.000	0.000
294	A	298	MET	0	-0.133	-0.038	46.287	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)