FMO DATABASE

FMODB ID: 857GY

Calculation Name: 2E0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KFD9

Base Structure: X-ray

Registration Date: 2023-06-22

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2764795.254842
FMO2-HF: Nuclear repulsion	2672412.256002
FMO2-HF: Total energy	-92382.99884
FMO2-MP2: Total energy	-92647.57741

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.
-12.061	-11.557	14.733	-6.556	-8.679	-0.01

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 : 0.029

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	ASN	0	-0.020	-0.002	2.443	-3.688	0.746	2.938	-2.960	-4.411	-0.009
4	A	4	GLN	0	-0.056	-0.064	2.355	-4.948	-8.922	11.796	-3.595	-4.226	-0.001
5	A	5	GLY	0	0.046	0.042	5.317	0.146	0.190	-0.001	-0.001	-0.042	0.000
6	A	6	SER	0	-0.053	-0.025	7.679	0.318	0.318	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.039	0.008	10.752	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.027	-0.011	13.741	0.085	0.085	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.023	0.012	16.743	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.037	-0.020	18.112	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.067	-0.052	21.268	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.003	-0.009	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.057	0.045	26.317	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.060	-0.036	29.588	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.052	-0.008	32.383	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.819	-0.899	32.602	-0.136	-0.136	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.001	0.010	29.534	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.001	-0.012	29.092	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.079	-0.043	31.157	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.034	0.017	23.837	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.007	-0.003	24.378	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.053	0.009	22.794	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.892	0.943	18.779	0.187	0.187	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.039	0.015	19.454	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.032	0.012	19.987	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.057	-0.041	16.566	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.088	0.041	15.409	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.008	0.007	15.519	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.854	0.919	16.611	0.241	0.241	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.917	-0.944	11.917	-0.437	-0.437	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.039	-0.004	11.221	-0.175	-0.175	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.786	-0.857	8.692	-1.982	-1.982	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.037	-0.015	11.911	0.070	0.070	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.004	0.000	15.054	0.034	0.034	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.034	-0.011	16.095	0.029	0.029	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.034	0.016	20.496	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.013	0.012	24.118	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.041	0.016	27.244	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.018	0.003	30.437	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.003	0.008	33.635	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.028	0.020	35.718	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.035	0.002	38.988	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.024	-0.008	41.416	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.011	0.008	37.518	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.013	-0.005	36.993	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.006	0.001	31.551	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.010	-0.007	34.398	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.042	-0.054	29.139	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.097	0.057	31.206	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.008	0.001	26.902	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.000	-0.006	26.132	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.883	-0.942	27.952	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.000	0.008	27.464	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.031	-0.019	22.385	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.818	0.898	25.368	0.219	0.219	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.910	-0.939	27.889	-0.173	-0.173	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.064	-0.031	23.603	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.937	-0.948	23.902	-0.270	-0.270	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.008	-0.008	19.161	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.815	-0.890	17.476	-0.576	-0.576	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.028	-0.007	19.835	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.068	-0.037	18.350	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.841	0.923	14.574	0.629	0.629	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.028	0.003	17.556	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.825	0.888	15.968	0.773	0.773	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.046	0.025	21.432	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.060	-0.013	23.337	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.039	-0.021	25.796	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.024	-0.019	29.420	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.016	-0.002	31.972	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.030	-0.002	35.475	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.011	-0.008	38.089	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.853	0.909	38.817	0.162	0.162	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.079	0.047	37.025	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.949	0.972	29.438	0.245	0.245	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.026	0.005	34.886	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.016	-0.003	36.550	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.042	-0.022	35.790	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.782	-0.893	34.563	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.037	0.004	33.262	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.004	31.581	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.021	0.021	27.396	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.011	-0.006	26.059	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.013	0.006	24.322	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.013	-0.022	22.499	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.029	-0.057	17.327	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.021	0.015	18.670	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.020	0.032	17.954	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.030	-0.006	15.816	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.043	0.022	14.108	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.936	-0.958	13.418	-1.002	-1.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.797	-0.879	11.997	-1.556	-1.556	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.028	-0.011	9.869	-0.371	-0.371	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.007	0.008	8.751	-0.265	-0.265	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.053	-0.025	8.251	-0.419	-0.419	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.007	0.001	4.876	-0.997	-0.997	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.786	0.879	5.342	1.596	1.596	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.864	0.903	7.563	1.827	1.827	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.005	-0.006	10.033	0.087	0.087	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.025	0.014	13.564	0.098	0.098	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.026	-0.017	16.757	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.011	0.007	19.927	0.032	0.032	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.034	-0.042	23.096	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	0.023	26.816	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.002	0.000	29.910	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.770	-0.907	28.453	-0.170	-0.170	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.051	0.058	25.606	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.027	-0.032	26.582	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.051	-0.039	29.093	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.033	-0.030	32.594	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.006	0.004	28.421	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.008	-0.014	27.742	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.017	0.017	23.666	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.038	0.016	24.551	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.000	0.000	26.068	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.007	0.005	20.498	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.021	0.003	21.377	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.837	-0.890	22.161	-0.239	-0.239	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.809	0.876	22.742	0.279	0.279	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.054	0.015	17.828	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.918	0.973	18.560	0.215	0.215	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.802	0.899	20.970	0.266	0.266	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.819	-0.865	17.707	-0.530	-0.530	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.040	-0.029	17.163	0.036	0.036	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.026	-0.005	12.890	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.893	-0.951	14.341	-0.189	-0.189	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.020	-0.017	15.319	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.047	0.001	16.585	0.043	0.043	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.004	-0.010	18.987	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.042	-0.025	19.707	0.038	0.038	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.001	0.033	22.487	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.024	-0.006	26.076	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.005	0.007	28.569	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.006	-0.006	32.297	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.056	0.018	34.409	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.065	0.018	36.647	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.011	0.014	36.652	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.026	0.028	36.160	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.018	0.012	38.236	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.009	0.002	41.579	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.029	-0.031	39.866	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.002	0.004	40.961	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.019	-0.002	42.705	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.006	0.022	44.986	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.024	-0.001	45.980	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.042	-0.012	45.470	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.014	-0.014	41.772	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.030	-0.013	45.100	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.031	-0.022	46.619	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.011	-0.010	48.441	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.020	-0.011	49.286	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.795	-0.866	48.579	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.046	-0.018	47.397	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.005	-0.010	43.555	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.003	0.021	44.531	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.012	-0.020	39.818	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.036	0.039	41.776	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.010	-0.021	39.220	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.023	-0.025	37.569	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.012	0.027	42.125	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.856	-0.915	45.660	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.814	-0.879	47.844	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.014	-0.006	50.841	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.025	0.007	52.497	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.859	-0.945	47.412	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.008	0.002	49.182	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.832	-0.890	51.128	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.782	0.850	51.937	0.073	0.073	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.006	0.020	50.219	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.010	-0.010	52.122	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.074	-0.021	54.088	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.025	-0.016	53.315	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.058	-0.024	49.609	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.032	0.011	52.570	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	-0.010	47.156	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.009	0.026	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.031	-0.011	42.092	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.038	0.019	44.134	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.004	-0.009	35.894	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LYN	0	-0.010	-0.008	39.250	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.046	0.014	41.171	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.073	-0.050	43.515	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.070	-0.045	43.357	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.014	0.025	46.051	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.774	0.867	47.389	0.104	0.104	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.815	-0.883	49.890	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.801	-0.915	52.457	-0.080	-0.080	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.005	0.023	49.612	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.027	0.005	53.240	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.016	-0.006	56.094	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.007	-0.004	52.771	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.013	-0.002	52.647	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.847	-0.911	56.661	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.751	0.848	57.483	0.065	0.065	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.064	-0.036	54.273	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.024	-0.012	58.905	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.878	0.945	57.450	0.052	0.052	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.008	-0.002	54.779	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.005	0.005	50.795	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.029	0.006	45.145	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.001	-0.015	45.641	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.002	-0.011	42.697	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.750	-0.850	41.589	-0.115	-0.115	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.816	0.888	38.102	0.127	0.127	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.016	0.008	37.977	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.003	-0.004	36.641	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.051	0.008	32.916	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.034	0.009	37.127	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.007	-0.007	39.162	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.838	-0.903	40.707	-0.105	-0.105	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.094	-0.049	42.132	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.033	0.010	42.278	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.025	-0.008	46.510	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.004	0.016	49.621	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.862	-0.928	52.716	-0.054	-0.054	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.012	-0.006	54.695	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.797	-0.888	56.273	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.050	-0.013	53.321	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.007	-0.017	50.404	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.737	0.844	53.554	0.058	0.058	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.036	-0.019	54.953	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.838	0.933	45.935	0.096	0.096	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.026	0.011	48.062	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.021	0.014	46.644	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.017	0.042	41.654	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.014	0.008	36.192	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.001	-0.009	33.230	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.029	-0.029	38.940	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.047	-0.024	39.832	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.009	0.007	43.254	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.014	-0.008	44.800	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	CYS	0	0.005	0.023	47.432	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.058	-0.008	49.700	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.031	0.023	51.824	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	HIS	1	0.823	0.892	49.885	0.054	0.054	0.000	0.000	0.000	0.000
236	A	236	CYS	0	0.004	0.021	49.377	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.839	0.900	51.830	0.049	0.049	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.047	-0.018	51.429	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.035	-0.007	49.531	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.001	-0.009	51.114	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.028	0.013	48.321	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	SER	0	0.001	0.001	52.529	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.020	0.003	54.913	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.001	0.006	56.797	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.035	0.004	60.726	0.002	0.002	0.000	0.000	0.000	0.000

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