FMO DATABASE

FMODB ID: KGGJ3

Calculation Name: 5NCK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NCK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RDN7

Base Structure: X-ray

Registration Date: 2023-09-21

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3968089.188456
FMO2-HF: Nuclear repulsion	3857546.740788
FMO2-HF: Total energy	-110542.447668
FMO2-MP2: Total energy	-110868.695997

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:1:MET)

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

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.
-10.396	-3.988	9.796	-5.96	-10.242	-0.034

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.019

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	3	ILE	0	0.014	0.020	3.839	-2.667	0.801	-0.017	-1.942	-1.509	0.008
4	A	4	LEU	0	-0.001	0.017	6.606	0.167	0.167	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.001	0.012	9.311	0.141	0.141	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.015	-0.027	12.460	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.823	-0.905	15.922	-0.489	-0.489	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.029	-0.027	19.163	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.097	0.053	22.145	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.000	0.003	25.412	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.035	-0.022	28.361	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.049	-0.006	24.699	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.043	0.034	19.487	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.815	0.887	18.620	0.499	0.499	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.017	-0.007	14.467	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.067	0.021	12.632	0.088	0.088	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.026	0.009	6.534	-0.095	-0.095	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	-0.003	8.701	0.253	0.253	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.039	0.010	6.037	-0.577	-0.577	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.068	0.007	2.245	-2.914	-1.389	2.574	-1.278	-2.821	-0.017
21	A	21	ASP	-1	-0.862	-0.913	6.225	-0.933	-0.933	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.011	0.014	9.310	0.271	0.271	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.860	0.912	10.069	1.040	1.040	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.000	-0.003	10.457	-0.230	-0.230	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.013	-0.003	6.754	0.094	0.094	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.023	-0.005	11.213	0.135	0.135	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.045	-0.020	13.460	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.893	-0.925	16.219	-0.399	-0.399	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.936	0.944	18.392	0.289	0.289	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.031	0.029	20.892	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.962	0.963	23.176	0.203	0.203	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.011	-0.017	25.338	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.843	-0.901	26.356	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.062	0.032	29.301	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.041	0.012	30.251	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.874	0.922	30.110	0.180	0.180	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.018	0.017	30.687	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.015	0.006	25.212	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.040	0.008	25.913	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.001	-0.004	25.619	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.005	0.006	22.552	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.011	0.000	21.503	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.023	0.012	20.721	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.805	0.906	20.639	0.245	0.245	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.028	0.014	16.264	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.779	-0.838	16.193	-0.405	-0.405	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.053	-0.044	16.454	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.021	-0.002	13.722	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.018	-0.005	9.398	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.878	0.905	11.764	0.264	0.264	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.905	0.971	11.100	0.583	0.583	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.007	-0.034	8.568	0.040	0.040	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.863	0.940	7.732	0.245	0.245	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.823	-0.908	7.017	-0.607	-0.607	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.077	-0.040	4.592	0.124	0.274	-0.001	-0.015	-0.134	0.000
56	A	56	ASN	0	-0.055	-0.022	2.415	-2.850	-1.861	1.922	-0.895	-2.016	-0.007
57	A	57	PRO	0	-0.019	-0.003	2.463	-3.023	-2.999	3.261	-1.272	-2.012	-0.016
58	A	58	VAL	0	0.037	0.001	2.402	-0.169	-0.008	2.058	-0.551	-1.667	-0.002
59	A	59	GLY	0	0.026	0.006	4.772	0.364	0.455	-0.001	-0.007	-0.083	0.000
60	A	60	ILE	0	-0.034	-0.015	8.286	-0.183	-0.183	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.004	0.001	11.140	0.115	0.115	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.042	-0.032	12.977	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.014	-0.008	16.532	0.043	0.043	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.009	-0.006	19.347	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.001	0.005	22.424	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.006	-0.003	26.091	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.022	-0.031	27.925	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.010	-0.009	23.042	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.033	0.028	25.693	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.050	0.012	22.223	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.054	-0.013	20.917	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.033	-0.015	21.411	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.009	0.013	20.758	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.877	0.931	21.711	0.194	0.194	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.020	0.023	25.058	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.053	-0.031	27.198	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.047	0.023	30.506	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.023	0.025	31.129	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.007	-0.007	33.217	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.033	0.026	33.398	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.008	-0.004	29.862	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.047	-0.006	27.096	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.030	0.011	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.008	-0.010	31.241	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	TRP	0	0.000	0.005	22.296	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.026	0.003	28.369	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.001	-0.001	29.925	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.022	-0.010	24.342	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.026	-0.020	23.223	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.077	0.031	19.398	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.026	0.027	17.424	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.984	0.997	18.713	0.187	0.187	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.001	-0.003	20.698	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.020	-0.021	16.225	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.788	-0.877	15.143	-0.479	-0.479	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.964	-0.964	16.315	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.826	0.927	17.687	0.349	0.349	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.061	-0.090	12.504	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.048	0.000	12.263	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.001	0.006	7.661	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.005	0.010	9.491	0.081	0.081	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.019	-0.016	11.395	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.020	-0.003	13.760	0.066	0.066	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.021	-0.005	15.973	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.716	-0.846	19.004	-0.322	-0.322	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.003	0.007	20.994	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.822	-0.914	22.738	-0.349	-0.349	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.048	0.015	23.398	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.017	-0.028	22.858	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.062	-0.006	19.203	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.017	0.006	19.952	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.005	0.005	21.811	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.018	0.000	18.247	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.028	0.017	17.341	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.758	-0.888	18.420	-0.360	-0.360	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.863	0.948	19.343	0.349	0.349	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.054	-0.001	9.623	0.026	0.026	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.009	-0.012	14.156	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.002	0.012	17.400	0.022	0.022	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.098	-0.070	20.840	0.024	0.024	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.025	-0.002	22.761	0.027	0.027	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.808	0.923	18.230	0.314	0.314	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.845	-0.926	21.139	-0.247	-0.247	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.043	-0.002	23.788	0.026	0.026	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.015	-0.001	24.192	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.014	-0.004	26.059	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.006	-0.004	23.318	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.014	0.020	29.022	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.013	0.002	26.654	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.012	0.008	28.756	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.019	-0.007	27.202	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.022	0.003	30.361	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.019	0.014	32.217	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.020	-0.032	32.794	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.059	0.027	33.690	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.079	-0.060	33.968	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.022	0.016	31.195	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.015	-0.022	29.943	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.024	0.032	26.473	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.038	-0.021	27.500	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.006	0.015	22.939	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.031	0.000	26.748	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.009	0.000	27.361	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.010	-0.018	22.595	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.038	-0.008	20.982	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.012	-0.002	22.127	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.000	0.000	24.370	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.892	0.923	20.325	0.341	0.341	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.026	0.016	28.023	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.904	-0.951	30.669	-0.160	-0.160	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.040	-0.024	32.217	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.057	-0.045	26.961	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.002	0.015	29.111	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.015	-0.007	30.905	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.030	0.016	30.837	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.825	-0.894	32.302	-0.189	-0.189	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.011	-0.027	32.391	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.028	0.021	35.710	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	HIS	1	0.843	0.912	36.013	0.163	0.163	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.031	0.006	39.168	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.002	-0.007	41.775	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.003	0.008	44.018	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.981	0.973	46.781	0.079	0.079	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.813	0.896	48.490	0.095	0.095	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.035	0.024	48.028	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.806	-0.892	41.542	-0.133	-0.133	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.018	0.008	37.650	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.783	-0.882	35.746	-0.170	-0.170	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.076	-0.023	39.805	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.043	-0.034	42.877	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.036	0.022	40.654	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.001	0.011	37.042	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.021	-0.009	35.463	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.015	-0.005	37.442	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.001	0.023	39.293	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.021	0.027	40.482	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.028	-0.019	38.581	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.773	0.874	42.869	0.114	0.114	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.010	0.011	45.218	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.038	0.009	45.627	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.821	0.918	46.584	0.098	0.098	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.853	-0.931	48.457	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.821	0.908	50.900	0.090	0.090	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.016	0.013	50.007	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.037	0.026	51.950	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.867	0.940	48.404	0.077	0.077	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.005	-0.011	43.045	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.019	0.022	43.138	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.037	0.002	37.610	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.039	0.018	37.820	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.871	0.920	36.549	0.123	0.123	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.849	-0.930	38.661	-0.112	-0.112	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.024	0.001	41.705	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.053	0.009	40.015	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.878	-0.928	40.872	-0.110	-0.110	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.031	-0.018	43.350	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.774	-0.855	44.456	-0.098	-0.098	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.861	0.921	39.877	0.118	0.118	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.882	0.956	46.041	0.078	0.078	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.929	-0.966	49.118	-0.067	-0.067	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.042	-0.005	50.411	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.050	0.025	51.379	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.878	-0.951	52.109	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.018	-0.018	46.817	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.038	0.024	48.004	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.925	-0.944	49.317	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.031	-0.015	46.791	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.008	-0.003	43.489	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.030	-0.030	45.453	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.830	-0.888	47.640	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	211	TRP	0	-0.036	-0.028	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.001	-0.008	42.120	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.841	-0.883	43.716	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.014	0.013	44.384	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.010	0.000	37.529	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.005	-0.024	41.000	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.838	-0.897	42.605	-0.096	-0.096	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.027	0.011	41.434	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.019	-0.021	36.285	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.039	-0.027	39.819	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.018	0.011	42.328	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.012	0.002	35.772	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.006	-0.011	38.409	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.006	-0.002	39.825	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.094	-0.029	39.352	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.007	-0.023	34.188	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.040	-0.010	37.289	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.025	-0.003	33.962	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.069	0.029	33.505	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.013	-0.004	30.294	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.034	0.017	31.580	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.021	-0.003	25.803	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.025	0.017	29.777	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.056	0.016	28.388	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.016	0.012	28.983	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.043	0.011	30.128	0.012	0.012	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.018	0.015	32.863	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.012	-0.002	31.739	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.963	-0.979	29.130	-0.231	-0.231	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.035	-0.012	32.282	0.012	0.012	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.014	0.020	32.997	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.868	-0.943	33.947	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.050	0.026	35.772	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.021	-0.004	36.877	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.015	0.003	33.350	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.043	-0.016	37.158	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.836	0.871	39.987	0.108	0.108	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.002	0.008	37.496	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.940	0.983	38.939	0.103	0.103	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.026	-0.025	40.815	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.053	-0.034	44.011	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.041	0.009	39.649	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.016	-0.008	40.204	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.914	0.964	45.031	0.085	0.085	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.791	0.900	45.868	0.102	0.102	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.004	0.018	42.152	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.039	0.021	46.296	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.022	-0.011	45.879	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.009	-0.009	44.979	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.003	0.013	41.893	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.833	0.903	40.967	0.079	0.079	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.877	-0.906	41.533	-0.085	-0.085	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.865	0.909	37.796	0.092	0.092	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.047	0.004	35.886	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.045	-0.028	33.255	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.006	-0.006	34.004	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.014	-0.013	28.843	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	GLN	0	0.010	0.015	29.283	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.018	-0.026	25.362	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.920	0.949	22.946	0.263	0.263	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.006	18.218	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.046	0.027	21.551	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.007	-0.016	22.727	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.052	0.032	17.651	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.019	0.030	17.747	-0.067	-0.067	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.060	0.041	18.477	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	277	MET	0	0.009	0.021	14.635	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.014	0.021	13.840	-0.113	-0.113	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.057	0.015	14.289	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.008	-0.006	15.196	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.022	-0.031	10.390	-0.086	-0.086	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.030	-0.017	11.176	-0.090	-0.090	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.020	0.004	13.376	0.036	0.036	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.036	-0.006	8.579	0.050	0.050	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.001	-0.001	6.677	0.010	0.010	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.881	-0.924	10.201	-0.334	-0.334	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.773	0.868	13.108	0.578	0.578	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.013	-0.009	7.068	0.077	0.077	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.071	-0.028	8.945	0.201	0.201	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.869	0.931	11.958	0.393	0.393	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.985	1.005	12.925	0.049	0.049	0.000	0.000	0.000	0.000

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