FMO DATABASE

FMODB ID: YV692

Calculation Name: 2CMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CMU

Chain ID: A

ChEMBL ID:

UniProt ID: O24890

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5617059.394675
FMO2-HF: Nuclear repulsion	5482733.101419
FMO2-HF: Total energy	-134326.293256
FMO2-MP2: Total energy	-134714.256886

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.
-35.015	-42.553	41.175	-16.388	-17.247	-0.019

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 : -0.002 / q_NPA : 0.025

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	LEU	0	0.005	-0.001	3.893	-1.377	0.494	-0.016	-1.008	-0.847	0.002
4	A	4	LYS	1	0.826	0.916	2.204	-10.868	-13.137	8.402	-2.623	-3.509	0.014
5	A	5	ARG	1	0.687	0.793	6.176	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.054	0.039	9.352	0.297	0.297	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.024	0.012	11.439	-0.145	-0.145	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.033	0.020	14.370	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.773	-0.879	17.934	0.281	0.281	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.022	0.011	20.700	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.812	-0.867	16.209	0.238	0.238	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.821	0.887	20.022	-0.297	-0.297	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.013	0.019	19.830	0.050	0.050	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.075	-0.033	19.855	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.034	-0.029	22.187	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.029	0.013	22.580	0.031	0.031	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.005	0.005	19.254	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.009	-0.001	23.160	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.009	0.010	25.550	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.018	0.020	27.338	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.004	0.013	31.167	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.001	-0.019	29.755	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.789	-0.874	35.016	0.138	0.138	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.076	-0.037	33.393	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.021	0.005	31.970	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.856	-0.931	33.255	0.120	0.120	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.047	-0.041	31.334	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.040	-0.021	36.245	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.034	-0.013	38.745	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.012	0.001	39.462	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.011	0.021	37.067	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.930	0.954	39.710	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.768	-0.852	41.033	0.099	0.099	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.032	0.018	36.128	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.750	0.830	36.792	-0.140	-0.140	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.892	-0.951	37.862	0.122	0.122	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.027	0.003	36.990	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.057	0.005	30.043	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.006	0.007	34.694	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.050	-0.012	37.168	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.056	0.031	31.735	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.015	-0.001	31.266	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.056	-0.043	33.293	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.066	-0.030	34.719	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.019	-0.001	28.502	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.002	-0.002	31.045	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.871	0.948	32.472	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	48	HIS	1	0.791	0.877	30.081	-0.149	-0.149	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.009	0.016	25.921	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.891	0.945	25.415	-0.342	-0.342	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.002	0.005	27.030	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.016	0.001	22.060	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.006	0.001	25.484	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.021	-0.008	24.237	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.004	-0.006	26.985	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.094	0.045	30.026	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.011	-0.040	29.841	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.051	-0.029	32.284	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.763	-0.854	34.278	0.156	0.156	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.008	-0.024	35.830	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.020	0.001	38.643	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.066	0.002	35.960	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.047	-0.008	33.533	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.778	-0.895	36.169	0.150	0.150	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.068	-0.024	38.175	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.026	0.009	32.544	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.740	0.859	35.936	-0.146	-0.146	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.040	-0.016	37.139	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.014	0.023	35.433	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.000	-0.019	35.414	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.015	32.260	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.029	-0.004	30.755	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.899	-0.936	26.346	0.351	0.351	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.006	-0.005	28.690	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.003	0.011	25.443	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.816	0.915	27.448	-0.220	-0.220	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	0.000	23.322	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.840	-0.892	26.688	0.254	0.254	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.001	-0.014	24.769	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.046	-0.041	25.588	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.722	-0.844	26.869	0.163	0.163	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.031	-0.023	27.485	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.009	0.001	24.735	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.035	0.004	22.129	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.784	0.914	19.791	-0.273	-0.273	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.818	-0.930	18.963	0.272	0.272	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.009	0.002	17.894	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.004	0.022	17.207	0.052	0.052	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.040	-0.031	12.543	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.014	0.015	10.779	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.009	-0.011	10.784	0.303	0.303	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.053	-0.028	5.363	-0.173	-0.086	-0.001	-0.010	-0.075	0.000
93	A	93	GLU	-1	-0.809	-0.874	8.356	0.374	0.374	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.018	-0.043	1.907	-14.301	-16.568	12.264	-5.325	-4.673	-0.048
95	A	95	HIS	0	0.006	0.003	4.228	-0.380	-0.213	-0.001	-0.021	-0.145	0.000
96	A	96	GLY	0	0.021	0.016	5.620	0.325	0.325	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.045	-0.022	6.313	0.159	0.159	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.003	0.018	7.394	0.394	0.394	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.804	-0.900	4.916	10.944	11.447	0.004	-0.137	-0.369	0.000
100	A	100	CYS	0	-0.011	0.005	9.363	-0.300	-0.300	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.018	-0.015	5.299	0.505	0.505	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.835	-0.929	8.702	0.512	0.512	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.005	-0.016	8.013	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.012	0.024	11.387	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.023	-0.012	14.399	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.008	-0.021	17.839	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.026	0.026	20.407	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.026	-0.036	21.918	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.023	21.707	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.094	-0.058	22.369	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.771	0.884	24.850	-0.107	-0.107	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.013	-0.014	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.031	-0.015	26.000	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.062	0.021	22.008	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.034	-0.010	22.298	0.023	0.023	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.057	-0.021	23.273	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.679	-0.850	21.738	0.304	0.304	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.014	-0.007	15.691	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.059	-0.030	17.470	0.057	0.057	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.020	0.028	19.566	0.034	0.034	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.008	-0.019	14.967	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.048	0.017	15.366	0.036	0.036	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.868	0.931	17.217	-0.338	-0.338	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.059	0.022	19.251	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.808	0.903	14.667	-1.096	-1.096	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.089	-0.047	18.262	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.003	-0.005	20.818	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.006	0.014	20.786	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.019	0.011	21.567	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.011	0.016	15.523	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.864	0.913	17.089	-0.435	-0.435	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.054	0.033	12.584	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.009	-0.003	9.096	-0.140	-0.140	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.011	0.008	10.647	0.057	0.057	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.788	0.871	2.196	-18.387	-27.054	17.646	-4.995	-3.984	0.042
136	A	136	THR	0	0.026	0.017	7.827	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.039	-0.007	3.184	-0.176	0.117	0.013	-0.044	-0.262	0.000
138	A	138	PRO	0	-0.039	-0.006	6.901	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.016	-0.034	6.414	-0.108	-0.108	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.019	0.012	11.627	0.103	0.103	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.027	-0.015	11.376	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.722	-0.816	14.480	0.257	0.257	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.031	0.022	16.149	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.044	0.039	17.004	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.088	-0.073	17.236	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.045	-0.016	13.651	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.764	-0.849	17.821	0.212	0.212	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.002	-0.028	14.427	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.758	-0.864	17.075	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.015	0.024	15.401	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.007	-0.007	14.905	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.076	-0.051	13.410	-0.110	-0.110	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.016	-0.016	14.455	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.021	0.012	13.260	0.037	0.037	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.042	-0.010	16.818	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.002	-0.025	17.363	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.024	-0.020	20.221	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.008	0.001	21.400	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.005	0.001	23.231	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.005	0.034	21.088	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.014	-0.011	15.957	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.083	-0.038	18.894	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.754	-0.837	21.555	0.053	0.053	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.850	0.918	21.473	0.045	0.045	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.043	-0.035	21.876	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.734	0.833	17.692	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.012	-0.029	14.373	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	0.021	17.202	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.010	0.006	13.380	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.023	0.003	12.913	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.018	0.005	17.407	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.092	0.036	17.388	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.005	0.010	16.681	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.027	13.995	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.023	0.008	12.554	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.805	-0.893	12.606	-0.229	-0.229	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.053	-0.040	9.938	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.036	-0.010	8.165	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.058	0.027	7.927	0.079	0.079	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.828	0.909	9.690	0.480	0.480	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.838	0.919	3.011	2.716	3.153	0.051	-0.095	-0.393	0.001
182	A	182	GLU	-1	-0.821	-0.911	2.473	-5.748	-3.441	2.813	-2.130	-2.990	-0.030
183	A	183	LEU	0	0.054	0.022	5.506	0.950	0.950	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.009	0.005	7.535	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.074	-0.014	8.111	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.830	0.892	11.459	0.281	0.281	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.063	-0.032	13.929	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.020	0.007	14.859	0.028	0.028	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.053	-0.018	17.838	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.019	-0.023	17.079	0.037	0.037	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.045	-0.032	22.368	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.003	-0.033	25.068	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.059	-0.025	27.701	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.019	0.006	29.491	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.043	-0.057	30.255	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.012	0.007	31.775	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.843	0.891	33.270	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.063	0.026	35.258	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.802	-0.867	28.519	0.109	0.109	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.850	-0.901	29.633	0.102	0.102	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.029	-0.045	24.492	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.813	-0.885	24.191	0.098	0.098	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.023	-0.031	25.053	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	HIS	1	0.858	0.935	21.340	-0.191	-0.191	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.061	0.046	21.036	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.761	-0.872	23.071	0.178	0.178	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.018	-0.005	24.809	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.030	-0.015	27.094	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.006	-0.008	25.752	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.801	0.894	22.568	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.023	-0.016	19.446	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.008	0.003	24.264	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.776	-0.878	24.669	0.034	0.034	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.865	0.929	20.754	0.058	0.058	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.811	-0.900	22.889	-0.060	-0.060	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.051	-0.046	25.729	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.017	-0.005	24.620	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.028	0.026	27.592	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.020	-0.025	28.882	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.003	-0.003	31.068	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.013	-0.011	33.124	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.017	-0.023	36.647	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.826	-0.906	40.053	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.814	-0.906	43.363	0.022	0.022	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.916	0.948	44.357	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.072	-0.030	46.063	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.751	-0.845	41.066	0.039	0.039	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.768	-0.857	39.377	0.037	0.037	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.021	0.018	35.917	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.001	0.023	37.694	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.017	-0.018	38.886	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.010	0.009	34.401	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.043	0.011	33.220	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.799	0.898	34.977	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.887	0.947	34.242	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.011	0.033	29.571	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.009	-0.010	31.459	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.845	-0.908	33.635	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.770	-0.890	29.007	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.031	0.036	27.343	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.832	0.906	29.320	0.015	0.015	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.081	-0.056	28.826	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.023	0.025	25.102	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.786	0.884	25.431	0.080	0.080	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.857	0.954	22.656	0.052	0.052	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.059	0.026	16.697	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.836	-0.890	21.051	-0.128	-0.128	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.849	0.913	22.605	0.219	0.219	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.016	-0.019	26.324	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	PRO	0	0.016	-0.010	27.264	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.032	0.013	21.475	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.855	0.931	28.315	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.009	-0.005	29.499	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.010	0.003	31.605	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.017	0.009	33.126	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.018	-0.003	32.847	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.860	-0.935	35.900	0.033	0.033	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.027	0.016	35.473	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.036	0.006	37.706	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.868	0.916	40.788	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.053	-0.035	41.935	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.057	0.045	39.612	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.044	-0.041	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.744	-0.862	40.117	0.074	0.074	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.836	-0.921	42.569	0.075	0.075	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.090	-0.037	43.019	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.060	-0.035	44.850	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.043	-0.016	39.777	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.780	0.860	39.331	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.008	0.003	36.922	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.037	0.008	32.148	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.005	-0.003	33.192	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.033	-0.032	31.023	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.021	-0.036	32.674	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.008	-0.005	28.016	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	ASN	0	-0.027	-0.023	26.563	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.007	-0.010	26.511	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.016	-0.022	25.235	0.014	0.014	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.050	-0.006	24.303	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	280	CYS	0	0.007	-0.015	25.242	0.033	0.033	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.030	-0.023	24.530	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.828	-0.893	26.563	0.130	0.130	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.000	0.003	29.751	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.031	-0.018	29.156	0.012	0.012	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.015	0.017	30.490	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.002	-0.014	31.217	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.007	-0.003	31.825	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.038	-0.012	34.803	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.050	-0.013	34.052	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.026	0.007	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.775	-0.874	42.382	0.047	0.047	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.025	-0.031	44.350	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.781	0.901	41.079	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.717	-0.840	40.743	0.073	0.073	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.020	0.002	41.080	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.019	0.013	42.491	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.004	0.021	36.695	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.033	0.012	37.579	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.800	-0.891	38.495	0.054	0.054	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.058	-0.029	37.115	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.009	0.005	32.535	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.868	0.918	35.033	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.108	-0.057	37.047	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	304	HIS	0	-0.097	-0.059	33.065	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.021	-0.015	29.956	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.024	-0.003	31.243	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.029	0.005	28.192	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.851	-0.934	32.733	0.100	0.100	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.029	-0.010	34.190	0.009	0.009	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.041	-0.009	34.714	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.004	0.002	35.687	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.007	-0.010	34.076	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.819	-0.889	36.642	0.095	0.095	0.000	0.000	0.000	0.000
314	A	314	CYS	0	-0.041	-0.010	34.236	0.012	0.012	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.048	-0.065	36.154	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.036	-0.040	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.059	-0.021	31.375	0.002	0.002	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.034	0.019	33.785	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.831	0.904	35.082	-0.093	-0.093	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.026	-0.003	32.705	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	321	HIS	1	0.825	0.914	31.647	-0.091	-0.091	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.093	0.060	29.312	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.023	-0.035	28.997	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.078	0.025	28.735	0.016	0.016	0.000	0.000	0.000	0.000
325	A	325	HIS	1	0.760	0.877	21.650	-0.217	-0.217	0.000	0.000	0.000	0.000
326	A	326	CYS	0	0.014	0.011	24.333	0.021	0.021	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.041	-0.001	24.570	0.023	0.023	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.031	-0.025	24.643	0.011	0.011	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.014	0.004	16.444	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.018	0.018	17.882	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.011	-0.002	16.996	0.081	0.081	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.044	0.003	15.702	-0.048	-0.048	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.838	-0.913	16.683	0.414	0.414	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.021	0.008	13.928	0.001	0.001	0.000	0.000	0.000	0.000

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