FMO DATABASE

FMODB ID: 2L2ZR

Calculation Name: 4DUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DUP

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KB38

Base Structure: X-ray

Registration Date: 2023-09-26

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4666060.323582
FMO2-HF: Nuclear repulsion	4543491.002111
FMO2-HF: Total energy	-122569.321472
FMO2-MP2: Total energy	-122924.66236

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.
-4.272	-2.872	0.033	-0.592	-0.841	0.004

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 : -0.010 / q_NPA : 0.002

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	0.007	0.005	3.602	-3.578	-2.178	0.033	-0.592	-0.841	0.004
4	A	4	PRO	0	-0.006	-0.007	6.253	0.166	0.166	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.017	0.016	7.626	0.185	0.185	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.871	-0.928	10.164	0.026	0.026	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.034	0.018	11.708	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.761	0.852	14.186	0.211	0.211	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.041	-0.025	17.075	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.005	0.007	20.160	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.851	-0.931	23.952	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.050	-0.042	26.232	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.823	0.924	29.985	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.024	-0.022	32.308	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.019	0.024	34.279	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.026	0.012	36.402	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.057	0.040	37.179	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.008	-0.015	34.245	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.864	-0.934	32.632	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.034	-0.015	32.559	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.051	0.005	28.187	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.012	-0.006	25.640	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.005	0.004	20.367	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.019	0.030	21.965	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.791	0.860	15.683	0.027	0.027	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.911	0.966	17.245	0.115	0.115	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.041	0.008	14.703	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.007	0.014	10.378	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.022	0.001	14.490	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.001	-0.020	13.412	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.021	-0.002	15.250	0.024	0.024	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.035	0.011	16.562	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.952	-0.991	19.365	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.014	0.004	21.246	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.886	-0.934	19.592	-0.175	-0.175	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.023	0.001	17.243	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.024	0.000	12.870	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.016	0.004	15.191	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.826	0.888	10.026	0.616	0.616	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.001	-0.003	13.939	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.853	-0.897	15.245	-0.374	-0.374	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.020	-0.011	18.022	0.029	0.029	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.005	0.002	20.088	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.032	0.013	23.825	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.042	-0.017	27.634	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.015	-0.033	30.063	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.964	0.982	33.114	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.045	0.005	33.673	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.738	-0.840	30.031	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.026	-0.007	32.319	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.016	-0.010	35.121	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.064	0.049	29.779	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.716	0.829	31.896	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.060	-0.045	33.875	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.004	0.006	36.694	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.065	-0.036	38.038	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.021	-0.014	37.533	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.007	0.023	35.967	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.017	-0.003	31.753	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.013	0.004	33.015	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.950	0.957	33.007	0.050	0.050	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.927	-0.969	31.089	-0.079	-0.079	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.024	0.009	29.094	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.022	0.011	24.017	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.021	-0.021	26.182	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.041	-0.011	23.026	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.004	26.295	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.059	0.011	25.575	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.022	-0.017	26.607	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.753	-0.826	26.338	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.012	-0.015	19.494	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.044	-0.038	21.719	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.035	0.009	17.606	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.812	-0.871	11.962	-0.593	-0.593	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.024	0.007	14.014	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.011	-0.023	9.630	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.005	-0.002	10.347	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.004	0.003	12.464	0.046	0.046	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.043	0.035	14.170	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.029	-0.030	16.061	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.021	0.000	17.810	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.076	-0.015	18.572	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.004	-0.004	19.151	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.025	-0.020	21.671	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.018	-0.005	18.848	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.009	-0.011	14.731	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.030	-0.027	9.002	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.003	0.006	12.385	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.846	-0.910	13.729	-0.309	-0.309	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.783	0.858	15.356	0.363	0.363	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.007	19.241	0.029	0.029	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.034	-0.023	21.469	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.066	0.028	23.927	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.015	0.004	26.070	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.046	0.022	24.529	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.029	0.018	26.239	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.002	-0.010	27.266	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.010	-0.018	23.382	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.001	0.007	21.913	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.068	-0.035	21.794	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.032	-0.018	18.195	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.796	-0.867	13.818	-0.276	-0.276	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.007	-0.013	9.361	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.029	-0.009	15.454	0.050	0.050	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.004	0.014	18.157	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.001	0.004	20.370	0.021	0.021	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.035	0.014	21.821	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.061	0.023	22.219	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.015	-0.008	23.616	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.044	26.075	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.029	0.014	21.074	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.031	0.007	24.489	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.044	0.027	23.743	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.017	-0.025	20.971	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.013	0.026	25.606	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.871	0.939	28.155	0.101	0.101	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.042	-0.030	27.797	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.010	-0.009	27.769	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.819	-0.897	24.753	-0.131	-0.131	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.098	0.036	21.125	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.013	0.019	23.137	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.868	0.921	25.878	0.104	0.104	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.042	0.023	24.560	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.006	-0.010	24.086	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.037	-0.030	26.017	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.003	0.014	29.014	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.004	0.008	27.121	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.817	-0.924	30.452	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.062	-0.023	32.436	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.045	0.013	33.688	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.034	0.010	30.081	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.027	-0.020	35.476	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.007	0.000	37.931	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	TRP	0	-0.008	-0.010	38.407	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.011	0.010	39.039	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.045	-0.019	40.920	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.002	0.008	43.553	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.044	0.023	42.917	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.045	-0.043	38.365	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.090	-0.044	43.923	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.066	-0.039	46.439	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.009	0.010	47.709	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.053	-0.007	47.192	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.081	-0.060	48.209	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.920	-0.965	50.599	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.055	-0.025	52.596	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.840	-0.888	52.881	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.017	-0.030	54.312	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.002	-0.014	49.480	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.027	-0.009	51.859	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.003	0.009	45.395	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	HIS	1	0.813	0.891	48.424	0.039	0.039	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.037	0.024	45.207	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.037	0.014	43.866	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.033	0.005	42.393	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.001	0.004	39.909	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.052	0.025	36.514	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.046	0.020	37.494	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.011	0.009	39.466	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.007	-0.013	38.362	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.008	-0.009	37.343	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.029	0.006	39.559	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.056	-0.027	42.935	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.006	0.009	39.237	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.012	0.006	38.788	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.033	0.013	42.846	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.829	0.911	43.061	0.060	0.060	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.083	-0.047	43.613	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.002	-0.001	42.071	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.025	47.275	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.025	0.024	50.067	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.810	-0.886	51.856	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.027	-0.007	48.167	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.020	-0.035	51.483	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.028	0.011	48.423	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.004	0.014	49.447	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.038	-0.026	48.092	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.069	0.034	48.843	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.017	-0.002	48.730	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.086	0.047	50.738	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.068	0.049	49.036	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.800	0.899	42.773	0.040	0.040	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.052	-0.009	47.519	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.766	-0.882	49.696	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.072	-0.030	44.309	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.040	-0.022	45.590	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.811	-0.898	47.080	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.833	0.894	45.869	0.038	0.038	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.025	-0.002	41.216	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.002	-0.002	45.029	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.026	-0.004	47.922	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.838	0.922	50.412	0.034	0.034	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.809	0.880	53.538	0.031	0.031	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.025	-0.020	51.991	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.033	-0.016	52.660	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.056	-0.011	53.086	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.010	-0.009	49.373	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.850	0.915	52.113	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.055	-0.024	55.769	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.788	-0.857	57.374	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.798	-0.895	58.254	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.021	-0.005	55.451	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.015	0.027	58.054	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.030	-0.020	60.650	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.007	-0.002	58.782	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.042	0.023	55.981	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.950	0.991	60.039	0.023	0.023	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.056	-0.032	63.722	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.898	-0.960	59.362	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.024	-0.017	59.137	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.003	0.011	62.315	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.101	-0.066	61.588	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.006	0.009	60.951	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.003	-0.009	55.153	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.787	-0.855	55.377	-0.037	-0.037	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.008	0.009	50.016	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.060	-0.022	51.341	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.046	0.032	43.623	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.789	-0.921	47.753	-0.039	-0.039	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.008	0.011	41.250	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.028	-0.008	45.655	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.102	0.040	48.577	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.048	-0.023	50.552	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.026	-0.015	52.812	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.017	-0.017	51.307	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.021	0.024	54.050	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.862	-0.938	56.062	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.859	0.915	57.945	0.025	0.025	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.022	0.024	52.543	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.035	0.022	56.590	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.074	-0.036	59.274	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.023	-0.042	57.687	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.036	0.014	55.128	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.048	0.039	58.975	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.838	0.883	60.734	0.030	0.030	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.809	-0.867	59.884	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.070	0.061	57.117	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	CYS	0	-0.043	-0.028	51.511	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.028	0.000	51.440	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.015	-0.007	46.996	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.054	-0.042	47.057	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.002	-0.008	41.489	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.071	-0.031	42.064	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.032	0.010	43.931	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.032	-0.020	42.199	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.015	0.002	46.157	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.012	0.010	48.706	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.027	-0.005	48.354	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.015	-0.006	50.455	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.011	0.007	54.136	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.832	-0.904	56.756	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.816	0.888	59.855	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.024	0.018	58.567	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.011	0.001	61.412	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.083	0.025	60.493	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.021	0.011	63.556	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.012	-0.015	63.286	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ILE	0	0.031	0.030	59.145	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	MET	0	0.015	0.017	62.316	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.047	-0.028	65.193	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.807	0.902	62.168	0.030	0.030	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.825	0.878	62.541	0.030	0.030	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.025	0.013	58.548	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.022	0.013	53.388	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.036	-0.030	53.451	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.006	0.004	49.169	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.054	0.029	46.823	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.058	-0.032	42.483	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.027	0.006	39.113	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	MET	0	0.027	0.038	33.993	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.901	0.930	30.693	0.080	0.080	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.002	-0.011	34.142	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.887	0.967	35.921	0.074	0.074	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.014	-0.055	34.221	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.026	-0.007	29.817	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.838	-0.879	31.655	-0.102	-0.102	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.800	-0.874	34.327	-0.079	-0.079	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.806	0.896	31.269	0.098	0.098	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.823	0.907	29.866	0.107	0.107	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.039	0.024	32.059	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.040	-0.018	34.731	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.778	0.875	28.002	0.141	0.141	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.813	-0.899	31.725	-0.129	-0.129	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.756	-0.828	33.578	-0.083	-0.083	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.047	-0.017	33.673	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.029	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.068	-0.047	32.801	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.897	-0.952	35.952	-0.076	-0.076	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.033	-0.018	36.271	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.019	-0.010	28.757	0.004	0.004	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.021	0.012	34.267	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.020	0.014	36.612	0.003	0.003	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.058	-0.016	32.462	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.861	-0.934	31.442	-0.126	-0.126	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.024	-0.020	34.830	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.042	-0.014	36.987	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	THR	0	-0.024	-0.007	38.076	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.009	0.011	37.495	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.016	0.005	35.210	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.010	0.003	31.905	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.008	0.016	34.894	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.009	-0.013	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.005	0.031	33.822	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.836	0.906	30.683	0.058	0.058	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.025	0.026	26.096	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.009	-0.003	27.164	0.012	0.012	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.065	0.037	22.895	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.026	-0.007	20.100	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.779	-0.906	20.532	-0.092	-0.092	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.883	-0.925	23.784	-0.047	-0.047	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.017	-0.006	25.491	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.006	0.006	28.052	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	ASP	-1	-0.816	-0.923	30.901	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.003	0.012	29.616	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	HIS	0	0.026	-0.010	30.334	0.006	0.006	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.851	0.927	33.633	0.035	0.035	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.006	0.010	35.180	0.002	0.002	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.016	-0.014	33.313	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.867	-0.930	37.264	-0.040	-0.040	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.942	-0.963	39.690	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.010	0.003	40.587	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.014	-0.012	40.569	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	HIS	0	-0.046	-0.033	37.505	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.008	-0.014	39.136	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.010	0.025	37.344	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.769	0.851	31.454	0.099	0.099	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.012	-0.013	30.929	0.004	0.004	0.000	0.000	0.000	0.000
328	A	328	MET	0	-0.039	0.010	26.899	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.020	-0.010	23.776	0.010	0.010	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.005	0.000	21.292	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.016	-0.004	15.768	0.018	0.018	0.000	0.000	0.000	0.000

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