FMO DATABASE

FMODB ID: 4JR6N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5599637.137271
FMO2-HF: Nuclear repulsion	5465313.154442
FMO2-HF: Total energy	-134323.982828
FMO2-MP2: Total energy	-134711.933963

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.
-24.732	-33.848	33.818	-11.386	-13.315	-0.037

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 : -0.043 / q_NPA : -0.043

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	0.013	0.010	3.883	-1.273	0.112	-0.016	-0.597	-0.772	0.000
4	A	4	LYS	1	0.897	0.963	2.179	-12.109	-17.560	11.635	-2.540	-3.644	0.008
5	A	5	ARG	1	0.759	0.861	6.333	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.046	0.030	9.744	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.006	0.016	11.810	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.038	0.024	14.616	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.773	-0.850	18.035	0.197	0.197	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.002	0.003	20.853	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.813	-0.885	16.955	0.196	0.196	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.946	0.963	20.721	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.001	0.013	20.325	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.064	-0.019	20.085	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.046	-0.041	22.408	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.010	0.005	22.730	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.005	-0.006	20.229	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.005	0.001	23.992	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.010	0.008	26.353	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.001	0.003	28.129	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.008	0.011	31.812	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.016	-0.013	30.385	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.964	-1.003	35.587	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.066	-0.024	34.044	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.013	0.002	32.674	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.836	-0.916	33.595	0.063	0.063	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.032	-0.021	32.499	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.041	-0.022	37.051	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.022	-0.006	39.763	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.017	-0.001	40.711	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.044	0.040	37.638	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.908	0.936	40.479	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.773	-0.850	41.689	0.055	0.055	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.020	0.009	37.025	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.933	0.963	37.793	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.916	-0.949	38.860	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.008	0.014	38.296	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.050	0.004	30.999	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.008	0.006	35.524	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.047	-0.019	37.735	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.047	0.022	32.630	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.009	-0.005	32.253	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.027	-0.020	33.914	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.057	-0.033	35.007	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.005	-0.010	29.029	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.030	0.019	31.239	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.856	0.938	32.747	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	HIS	1	0.859	0.938	30.703	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.023	0.023	26.503	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.969	1.002	26.480	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.029	0.024	27.169	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.016	0.016	22.917	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.022	-0.001	26.543	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.033	-0.009	25.099	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.005	-0.010	27.878	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.079	0.035	30.865	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.063	-0.073	30.452	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.055	-0.021	33.063	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.817	-0.920	34.892	0.061	0.061	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.017	-0.021	36.813	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.011	-0.014	39.604	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.045	0.027	36.920	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.012	-0.004	34.348	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.921	-0.981	37.067	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.057	-0.016	39.153	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.015	-0.002	33.402	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.880	0.960	36.397	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.044	-0.027	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.014	0.020	36.358	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.010	-0.016	35.988	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.008	-0.002	32.588	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.003	0.002	31.454	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.943	-0.966	27.292	0.090	0.090	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.012	-0.007	29.675	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.009	0.013	26.133	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.873	0.936	28.214	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	-0.003	23.854	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.865	-0.903	27.243	0.070	0.070	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.014	0.007	25.339	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.029	-0.018	25.919	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.776	-0.905	27.527	0.088	0.088	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.032	-0.020	27.684	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.002	-0.001	25.403	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.023	0.003	22.972	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.791	0.926	20.476	-0.211	-0.211	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.813	-0.930	20.033	0.235	0.235	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.012	0.013	18.581	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.004	0.016	17.878	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.035	-0.023	13.783	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.017	0.016	11.783	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.019	-0.010	11.706	0.171	0.171	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.029	-0.015	5.539	0.066	0.066	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.843	-0.923	8.537	0.070	0.070	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.055	-0.024	1.903	-10.007	-12.899	14.154	-6.335	-4.927	-0.049
95	A	95	HIS	0	0.031	0.013	3.680	-0.351	-0.146	0.000	-0.033	-0.172	0.000
96	A	96	GLY	0	-0.003	0.001	5.434	0.221	0.221	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.036	-0.009	6.721	0.163	0.163	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.003	0.009	7.716	0.084	0.084	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.850	-0.950	5.556	4.827	4.827	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.037	-0.012	9.556	0.031	0.031	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.030	-0.028	6.358	0.229	0.229	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.834	-0.920	9.813	0.183	0.183	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.006	-0.015	8.885	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.037	0.035	12.082	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.035	0.002	14.868	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.021	-0.037	18.335	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.047	0.029	20.998	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.008	-0.033	22.589	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.010	0.006	22.541	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.109	-0.060	22.263	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.850	0.954	25.339	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.013	0.001	27.148	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.043	-0.020	26.609	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.074	0.026	22.672	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.029	-0.011	22.841	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.075	-0.028	23.379	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.691	-0.874	22.415	0.140	0.140	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.007	0.007	17.165	0.047	0.047	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.089	-0.047	17.892	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.024	0.024	19.954	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.004	-0.018	15.414	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.031	0.010	15.969	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.980	0.986	17.567	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.059	0.031	19.801	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.834	0.918	14.623	-0.232	-0.232	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.097	-0.048	18.614	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.019	-0.014	20.564	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.020	0.003	21.623	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.019	-0.005	22.366	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.025	0.029	16.234	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.850	0.925	17.891	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.058	0.022	13.039	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.024	0.000	9.495	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.024	0.023	10.934	0.142	0.142	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.882	0.947	2.496	-10.313	-13.959	7.811	-1.513	-2.650	0.004
136	A	136	THR	0	0.030	0.014	8.356	0.083	0.083	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.074	-0.018	3.973	0.064	0.184	-0.001	-0.011	-0.108	0.000
138	A	138	PRO	0	-0.038	-0.009	7.264	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.019	-0.025	7.070	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.006	0.018	11.966	0.046	0.046	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.027	-0.021	12.442	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.739	-0.821	15.454	0.215	0.215	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.057	0.016	17.089	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.028	0.022	18.006	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.086	-0.048	18.475	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.054	-0.022	14.620	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.789	-0.886	18.791	0.216	0.216	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.003	-0.015	14.839	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.793	-0.886	17.317	0.186	0.186	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.019	0.019	15.419	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.084	-0.059	15.426	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.047	-0.032	13.398	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.018	0.023	14.437	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.003	-0.006	13.737	0.021	0.021	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.028	-0.011	17.230	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.002	-0.020	18.413	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.036	-0.027	21.175	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.011	-0.034	22.148	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.021	0.016	23.753	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.040	21.920	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.025	-0.009	17.023	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.078	-0.025	19.476	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.850	-0.908	21.954	0.079	0.079	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.934	0.938	22.092	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.007	0.021	22.820	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.775	0.885	18.443	-0.150	-0.150	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.015	-0.025	14.738	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.006	0.008	17.431	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.024	-0.005	13.489	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.042	-0.009	12.876	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.055	0.026	17.478	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.080	0.025	17.916	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.025	-0.013	17.283	0.016	0.016	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.047	0.043	14.813	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.027	0.009	13.178	0.032	0.032	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.848	-0.928	13.416	0.243	0.243	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.060	-0.057	10.720	0.048	0.048	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.023	0.004	8.853	0.139	0.139	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.062	0.030	8.778	0.288	0.288	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.884	0.945	10.698	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.857	0.948	2.619	-0.725	-0.165	0.234	-0.170	-0.624	0.001
182	A	182	GLU	-1	-0.918	-0.990	3.945	2.678	3.281	0.001	-0.187	-0.418	-0.001
183	A	183	LEU	0	0.015	0.002	6.391	0.497	0.497	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.030	-0.005	8.067	-0.199	-0.199	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.063	-0.012	8.566	-0.208	-0.208	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.860	0.914	12.306	-0.179	-0.179	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.075	-0.061	14.218	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.024	0.022	15.940	0.030	0.030	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.071	-0.023	18.463	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	190	TRP	0	0.001	-0.007	17.823	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.031	-0.024	23.448	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.016	-0.003	26.019	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.070	-0.024	28.305	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.005	-0.005	30.505	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.054	-0.044	30.994	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.042	0.013	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.939	0.964	34.076	-0.054	-0.054	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.017	0.002	36.201	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.860	-0.935	29.605	0.114	0.114	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.898	-0.940	30.292	0.087	0.087	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.013	-0.007	25.305	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.864	-0.945	25.001	0.120	0.120	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.009	-0.016	25.975	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	HIS	1	0.870	0.935	21.981	-0.177	-0.177	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.079	0.038	21.814	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.804	-0.899	23.641	0.165	0.165	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.002	-0.009	25.471	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.061	-0.039	27.952	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.001	-0.010	27.014	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.744	0.881	24.009	-0.157	-0.157	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.001	0.008	19.786	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.030	0.000	24.465	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.813	-0.915	24.586	0.100	0.100	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.912	0.963	20.358	-0.109	-0.109	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.928	-0.975	23.298	0.092	0.092	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.073	-0.052	26.403	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.003	-0.005	25.255	0.010	0.010	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.007	0.001	28.010	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.017	-0.047	29.253	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.025	0.014	31.653	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.031	-0.019	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.015	-0.008	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.826	-0.912	41.004	0.050	0.050	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.881	-0.947	44.398	0.041	0.041	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.895	0.935	45.355	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.052	-0.018	46.851	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.765	-0.879	41.933	0.055	0.055	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.898	-0.963	40.234	0.055	0.055	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.015	0.024	36.992	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.008	0.015	38.873	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.014	-0.014	39.669	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.004	0.002	35.315	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.056	0.014	34.300	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.879	0.956	35.929	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.916	0.965	35.356	-0.054	-0.054	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.034	0.042	30.476	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.022	0.039	32.267	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.882	-0.950	34.056	0.058	0.058	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.792	-0.901	29.832	0.091	0.091	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.019	0.021	28.107	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.829	0.918	29.738	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.125	-0.057	29.726	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.026	0.023	25.774	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.870	0.920	25.492	-0.081	-0.081	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.948	1.009	23.238	-0.075	-0.075	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.034	0.001	17.006	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.873	-0.905	21.665	0.068	0.068	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.881	0.928	23.039	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.019	-0.011	26.808	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.037	-0.030	27.666	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.073	0.040	22.160	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.941	0.990	28.998	-0.080	-0.080	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.020	-0.013	30.214	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.015	0.008	32.207	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.020	-0.001	33.625	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.010	-0.004	33.249	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.939	-0.987	36.801	0.056	0.056	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.000	-0.004	36.641	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.056	-0.013	38.660	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.925	0.960	41.764	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.045	-0.029	42.846	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.044	0.030	40.557	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.050	-0.033	42.392	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.750	-0.861	41.242	0.053	0.053	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.927	-0.964	43.569	0.046	0.046	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.085	-0.039	44.154	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.046	-0.032	46.037	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.031	-0.016	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.812	0.901	40.067	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.004	-0.001	37.946	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.050	-0.004	33.354	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.014	0.021	34.331	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.006	-0.013	31.538	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.008	-0.010	34.220	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.002	0.004	28.859	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.003	0.005	27.448	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.024	0.004	26.725	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.015	-0.005	26.294	0.014	0.014	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.039	-0.009	24.071	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.024	-0.022	25.333	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.023	-0.025	25.184	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.859	-0.936	27.144	0.080	0.080	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.000	0.000	30.281	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.035	-0.016	29.536	0.009	0.009	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.001	-0.004	30.736	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.002	-0.018	31.773	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.006	0.005	32.812	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.059	-0.016	35.790	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.061	-0.008	34.971	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.016	0.017	41.421	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.790	-0.894	43.591	0.050	0.050	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.025	-0.025	45.434	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.886	0.955	41.776	-0.056	-0.056	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.734	-0.867	41.547	0.063	0.063	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.012	-0.007	41.688	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.025	0.020	42.863	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.012	0.025	37.217	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.001	-0.018	38.264	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.886	-0.956	38.785	0.053	0.053	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.060	-0.041	37.756	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.006	-0.014	33.106	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.932	0.973	35.390	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.055	-0.013	37.616	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	HIS	0	-0.089	-0.044	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.005	-0.005	30.835	0.004	0.004	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.021	0.000	31.386	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.030	0.006	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.904	-0.953	32.994	0.062	0.062	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.019	-0.003	34.471	0.005	0.005	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.037	-0.006	35.326	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.003	0.004	36.003	0.005	0.005	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.008	-0.013	34.955	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.848	-0.920	37.723	0.065	0.065	0.000	0.000	0.000	0.000
314	A	314	CYS	0	-0.052	-0.015	35.255	0.005	0.005	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.011	-0.036	37.432	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.023	-0.020	38.107	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.017	-0.010	32.570	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.007	0.018	34.914	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.880	0.923	36.040	-0.056	-0.056	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.035	-0.015	33.513	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	HIS	1	0.864	0.929	32.573	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.090	0.053	30.566	0.007	0.007	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.029	-0.029	30.419	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.069	0.014	30.152	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	HIS	1	0.749	0.859	22.994	-0.192	-0.192	0.000	0.000	0.000	0.000
326	A	326	CYS	0	0.020	0.008	25.456	0.013	0.013	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.013	0.005	25.813	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.062	-0.021	25.400	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	MET	0	0.005	0.011	17.518	0.014	0.014	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.014	0.022	18.313	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.003	0.003	17.663	0.045	0.045	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.008	-0.043	15.903	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.960	-0.992	16.945	0.117	0.117	0.000	0.000	0.000	0.000
334	A	334	GLY	0	-0.005	0.013	14.487	-0.017	-0.017	0.000	0.000	0.000	0.000

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