FMO DATABASE

FMODB ID: 1NRNZ

Calculation Name: 2CG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CG8

Chain ID: A

ChEMBL ID:

UniProt ID: P59657

Base Structure: X-ray

Registration Date: 2023-09-24

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2971755.752183
FMO2-HF: Nuclear repulsion	2875173.746804
FMO2-HF: Total energy	-96582.005379
FMO2-MP2: Total energy	-96866.382642

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.
-4.888	1.269	3.043	-2.315	-6.884	-0.007

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 : -0.014 / 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	GLN	0	0.017	-0.037	3.434	-0.877	1.009	0.016	-0.926	-0.976	0.000
4	A	4	LEU	0	-0.023	0.026	6.113	0.307	0.307	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.000	-0.027	9.268	0.253	0.253	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.046	-0.012	11.979	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.914	0.953	14.048	0.560	0.560	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.857	-0.960	17.514	-0.188	-0.188	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.003	0.018	20.235	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.936	-0.976	22.028	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.012	-0.004	21.821	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.017	0.009	27.116	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.002	0.002	29.298	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.019	0.010	31.322	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.014	0.048	27.452	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.011	0.004	31.497	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.034	-0.014	32.439	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.059	-0.026	35.773	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.058	0.015	38.327	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.054	0.008	40.509	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.821	-0.911	34.393	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.819	0.920	34.262	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.934	-0.967	37.336	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.026	0.002	38.666	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.005	-0.001	34.927	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.094	-0.065	31.446	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.884	0.962	28.363	0.087	0.087	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.013	-0.004	25.579	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.013	0.004	21.801	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.004	0.009	18.334	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.022	0.016	16.046	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.031	0.004	13.164	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.029	-0.012	7.231	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.008	-0.021	8.315	0.212	0.212	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.021	0.016	2.842	-2.217	-1.383	0.416	-0.358	-0.892	0.000
36	A	36	TYR	0	0.016	-0.009	2.959	1.099	2.575	1.330	-0.858	-1.949	0.001
37	A	37	ASP	-1	-0.825	-0.918	2.875	-3.519	-2.966	0.673	0.235	-1.461	-0.009
38	A	38	MET	0	-0.065	-0.036	3.964	0.148	0.318	0.006	-0.009	-0.166	0.000
39	A	39	THR	0	-0.027	0.007	6.703	0.049	0.049	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.920	0.931	8.483	-0.213	-0.213	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.014	0.017	10.287	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.055	-0.017	10.810	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.037	-0.003	12.397	0.022	0.022	0.000	0.000	0.000	0.000
44	A	51	VAL	0	0.037	0.019	10.643	0.029	0.029	0.000	0.000	0.000	0.000
45	A	52	HIS	0	0.057	0.027	13.161	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	53	TYR	0	-0.013	-0.007	13.789	0.002	0.002	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.051	0.011	17.408	0.010	0.010	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.921	-0.975	19.335	0.021	0.021	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.035	0.028	13.569	0.008	0.008	0.000	0.000	0.000	0.000
50	A	57	CYS	0	-0.082	-0.043	17.924	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	58	GLN	0	0.048	0.009	20.227	0.007	0.007	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.010	0.045	19.951	0.019	0.019	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.013	-0.011	14.122	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	61	THR	0	-0.014	0.005	21.061	0.002	0.002	0.000	0.000	0.000	0.000
55	A	62	THR	0	0.000	-0.002	24.283	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	TRP	0	-0.020	-0.033	18.096	0.000	0.000	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.044	-0.027	22.977	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	GLN	0	-0.065	-0.063	25.254	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.872	-0.884	26.585	0.039	0.039	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.071	-0.057	29.555	0.001	0.001	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.026	-0.016	30.660	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.823	-0.899	27.252	0.020	0.020	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.884	-0.941	30.448	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.036	-0.025	27.795	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.033	0.005	25.096	0.004	0.004	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.862	-0.939	22.934	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	74	THR	0	-0.027	-0.002	22.508	0.011	0.011	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.038	0.019	23.302	0.011	0.011	0.000	0.000	0.000	0.000
69	A	76	ALA	0	-0.001	-0.015	19.426	0.007	0.007	0.000	0.000	0.000	0.000
70	A	77	TYR	0	-0.011	-0.013	18.467	0.022	0.022	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.928	0.990	18.725	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.014	-0.015	18.141	0.018	0.018	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.031	0.006	13.244	0.024	0.024	0.000	0.000	0.000	0.000
74	A	81	GLU	-1	-0.901	-0.961	14.953	0.184	0.184	0.000	0.000	0.000	0.000
75	A	82	ARG	1	0.915	0.935	16.887	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	83	THR	0	-0.021	-0.018	12.627	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	84	PHE	0	-0.056	-0.042	8.628	0.048	0.048	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.979	-0.967	13.346	0.171	0.171	0.000	0.000	0.000	0.000
79	A	86	SER	0	-0.029	-0.020	16.507	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	87	TYR	0	-0.074	-0.065	12.437	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.020	0.010	11.510	0.128	0.128	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.004	-0.010	8.761	0.077	0.077	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.042	-0.007	7.231	0.463	0.463	0.000	0.000	0.000	0.000
84	A	91	GLN	0	0.021	-0.004	3.150	-1.476	-0.589	0.598	-0.334	-1.151	0.001
85	A	92	GLU	-1	-0.847	-0.921	4.541	0.740	1.044	0.005	-0.062	-0.247	0.000
86	A	93	MET	0	-0.056	-0.001	6.327	-0.112	-0.065	-0.001	-0.003	-0.042	0.000
87	A	94	LYS	1	0.965	0.989	9.350	0.284	0.284	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.009	0.005	11.668	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.847	-0.918	15.068	-0.176	-0.176	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.026	-0.028	17.695	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.941	0.968	19.999	0.184	0.184	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.890	0.935	23.721	0.042	0.042	0.000	0.000	0.000	0.000
93	A	100	PRO	0	-0.008	-0.004	26.762	0.001	0.001	0.000	0.000	0.000	0.000
94	A	101	TRP	0	-0.031	-0.021	29.304	0.003	0.003	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.036	0.026	30.750	0.005	0.005	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.014	0.019	32.745	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.039	0.023	32.888	0.003	0.003	0.000	0.000	0.000	0.000
98	A	105	HIS	0	-0.016	-0.037	36.160	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.047	-0.028	36.171	0.001	0.001	0.000	0.000	0.000	0.000
100	A	107	SER	0	-0.016	-0.008	35.793	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.055	-0.029	30.444	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.903	-0.939	26.041	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	110	THR	0	0.015	-0.021	24.510	0.005	0.005	0.000	0.000	0.000	0.000
104	A	111	CYS	0	-0.030	-0.003	26.298	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.067	-0.042	20.750	0.009	0.009	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.068	0.042	21.353	0.003	0.003	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.039	-0.016	16.407	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	115	ILE	0	0.011	0.024	15.194	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	HIS	0	-0.134	-0.093	8.842	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.956	0.996	11.333	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.927	0.941	5.320	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.869	0.956	6.529	-0.989	-0.989	0.000	0.000	0.000	0.000
113	A	120	GLN	0	-0.026	0.014	6.741	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.871	0.931	9.078	-0.098	-0.098	0.000	0.000	0.000	0.000
115	A	122	ALA	0	0.037	0.000	11.229	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	123	PHE	0	-0.057	-0.024	14.837	0.006	0.006	0.000	0.000	0.000	0.000
117	A	124	ILE	0	0.031	0.014	18.327	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.008	0.003	21.380	0.001	0.001	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.014	0.008	24.604	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.015	0.005	27.753	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.023	0.005	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	129	ASN	0	-0.001	-0.025	34.681	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.042	-0.023	38.430	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.065	0.056	39.219	0.001	0.001	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.901	-0.949	39.239	0.038	0.038	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.889	0.935	37.092	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	134	GLN	0	0.043	0.002	34.425	0.004	0.004	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.002	0.029	33.678	0.003	0.003	0.000	0.000	0.000	0.000
129	A	136	ASN	0	-0.030	-0.025	33.539	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	LEU	0	0.047	0.033	29.850	0.002	0.002	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.970	0.976	29.132	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.012	0.002	29.098	0.002	0.002	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.069	0.038	27.268	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	ILE	0	-0.009	0.015	24.146	0.005	0.005	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.912	-0.977	24.393	0.078	0.078	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.848	0.935	25.731	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.028	-0.004	20.808	0.004	0.004	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.940	0.989	21.131	-0.092	-0.092	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.037	-0.013	21.765	0.009	0.009	0.000	0.000	0.000	0.000
140	A	147	ARG	1	0.792	0.900	21.355	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.083	0.040	19.143	0.007	0.007	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.034	0.008	16.465	0.030	0.030	0.000	0.000	0.000	0.000
143	A	150	HIS	0	-0.051	-0.040	14.268	0.004	0.004	0.000	0.000	0.000	0.000
144	A	151	ILE	0	-0.006	-0.023	16.416	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.024	0.004	12.281	0.000	0.000	0.000	0.000	0.000	0.000
146	A	153	LYS	1	0.902	0.943	16.843	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.956	-0.982	19.692	0.083	0.083	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.035	0.035	22.973	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	SER	0	-0.083	-0.051	25.561	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.011	-0.003	29.081	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.017	-0.015	30.878	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.012	0.006	33.761	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	170	SER	0	-0.019	-0.020	40.355	0.000	0.000	0.000	0.000	0.000	0.000
154	A	171	PHE	0	0.018	-0.002	35.077	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	172	ALA	0	-0.030	-0.007	34.522	0.000	0.000	0.000	0.000	0.000	0.000
156	A	173	ASN	0	0.009	-0.003	30.341	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	174	GLN	0	0.014	0.003	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	175	VAL	0	-0.005	0.010	21.853	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.002	0.014	19.969	0.003	0.003	0.000	0.000	0.000	0.000
160	A	177	GLU	-1	-0.842	-0.898	14.676	0.115	0.115	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.003	-0.017	15.371	0.005	0.005	0.000	0.000	0.000	0.000
162	A	179	GLU	-1	-0.936	-0.981	9.168	0.397	0.397	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.017	0.014	11.894	0.008	0.008	0.000	0.000	0.000	0.000
164	A	181	TRP	0	0.063	0.032	10.884	0.044	0.044	0.000	0.000	0.000	0.000
165	A	182	LEU	0	-0.030	-0.023	11.799	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	183	PRO	0	0.033	0.015	14.215	0.005	0.005	0.000	0.000	0.000	0.000
167	A	184	ALA	0	0.019	0.016	15.196	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	185	GLN	0	-0.038	-0.058	17.162	0.001	0.001	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.846	-0.915	18.175	0.075	0.075	0.000	0.000	0.000	0.000
170	A	187	LEU	0	-0.030	-0.021	16.301	0.001	0.001	0.000	0.000	0.000	0.000
171	A	188	LEU	0	0.021	0.019	19.349	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	189	GLU	-1	-0.846	-0.904	22.370	0.041	0.041	0.000	0.000	0.000	0.000
173	A	190	THR	0	-0.084	-0.039	20.881	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	191	LEU	0	0.007	-0.017	21.780	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	192	LEU	0	0.037	0.018	24.585	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	193	ALA	0	-0.036	-0.020	26.821	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	194	ILE	0	-0.021	-0.015	24.385	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.803	-0.901	28.429	0.042	0.042	0.000	0.000	0.000	0.000
179	A	196	SER	0	-0.054	-0.018	30.874	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.925	-0.941	29.357	0.053	0.053	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.100	-0.057	30.619	0.001	0.001	0.000	0.000	0.000	0.000
182	A	199	GLY	0	-0.021	-0.007	34.338	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.912	0.961	34.198	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	211	ILE	0	-0.127	-0.076	29.866	0.000	0.000	0.000	0.000	0.000	0.000
185	A	212	ASP	-1	-0.949	-0.979	30.773	0.039	0.039	0.000	0.000	0.000	0.000
186	A	213	LEU	0	-0.082	-0.028	25.292	0.003	0.003	0.000	0.000	0.000	0.000
187	A	214	ASP	-1	-0.820	-0.893	25.281	0.044	0.044	0.000	0.000	0.000	0.000
188	A	215	LEU	0	-0.038	-0.043	17.796	0.005	0.005	0.000	0.000	0.000	0.000
189	A	216	LEU	0	-0.069	-0.018	20.618	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	217	PHE	0	0.066	0.003	16.673	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	218	VAL	0	0.011	0.013	12.761	0.009	0.009	0.000	0.000	0.000	0.000
192	A	219	GLU	-1	-0.809	-0.915	8.023	0.008	0.008	0.000	0.000	0.000	0.000
193	A	220	ASP	-1	-0.963	-1.002	11.628	0.026	0.026	0.000	0.000	0.000	0.000
194	A	221	GLN	0	-0.069	-0.035	11.117	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	222	ILE	0	-0.006	-0.018	14.847	0.005	0.005	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.001	0.009	16.866	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	224	TYR	0	-0.047	-0.035	20.676	0.003	0.003	0.000	0.000	0.000	0.000
198	A	225	THR	0	-0.049	-0.010	22.696	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	226	ASP	-1	-0.915	-0.986	25.441	0.009	0.009	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.880	-0.908	25.662	0.026	0.026	0.000	0.000	0.000	0.000
201	A	228	LEU	0	-0.034	-0.023	19.967	0.005	0.005	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.019	-0.001	23.911	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	230	LEU	0	-0.065	0.016	17.382	0.005	0.005	0.000	0.000	0.000	0.000
204	A	231	PRO	0	0.030	-0.048	19.724	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	232	HIS	0	0.036	0.035	21.260	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	233	PRO	0	-0.001	-0.004	24.312	0.000	0.000	0.000	0.000	0.000	0.000
207	A	234	TYR	0	-0.012	-0.008	27.211	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	235	ILE	0	-0.009	0.007	22.510	0.000	0.000	0.000	0.000	0.000	0.000
209	A	236	ALA	0	-0.057	-0.033	26.785	0.001	0.001	0.000	0.000	0.000	0.000
210	A	237	GLU	-1	-0.939	-0.966	28.428	0.028	0.028	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.945	0.977	29.712	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	239	LEU	0	0.053	0.042	30.180	0.002	0.002	0.000	0.000	0.000	0.000
213	A	240	PHE	0	0.055	0.002	30.789	0.002	0.002	0.000	0.000	0.000	0.000
214	A	241	VAL	0	0.002	-0.002	25.749	0.002	0.002	0.000	0.000	0.000	0.000
215	A	242	LEU	0	0.018	0.002	26.180	0.004	0.004	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.892	-0.916	26.881	0.051	0.051	0.000	0.000	0.000	0.000
217	A	244	SER	0	0.035	0.037	26.580	0.002	0.002	0.000	0.000	0.000	0.000
218	A	245	LEU	0	-0.021	-0.019	20.438	0.004	0.004	0.000	0.000	0.000	0.000
219	A	246	GLN	0	-0.068	-0.042	22.735	0.007	0.007	0.000	0.000	0.000	0.000
220	A	247	GLU	-1	-0.823	-0.893	24.610	0.066	0.066	0.000	0.000	0.000	0.000
221	A	248	ILE	0	-0.049	-0.020	20.101	0.004	0.004	0.000	0.000	0.000	0.000
222	A	249	ALA	0	-0.020	-0.017	18.332	0.007	0.007	0.000	0.000	0.000	0.000
223	A	250	PRO	0	0.004	0.024	20.071	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	251	HIS	0	-0.019	-0.042	18.918	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	252	PHE	0	-0.002	0.017	13.970	0.004	0.004	0.000	0.000	0.000	0.000
226	A	253	ILE	0	0.008	-0.003	16.740	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	254	HIS	0	0.053	0.037	17.772	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	255	PRO	0	0.023	0.012	16.721	0.000	0.000	0.000	0.000	0.000	0.000
229	A	256	ILE	0	-0.005	-0.012	18.714	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	257	LEU	0	-0.060	-0.024	22.234	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	258	LYS	1	0.918	0.953	17.392	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	259	GLN	0	0.021	0.007	22.299	0.004	0.004	0.000	0.000	0.000	0.000
233	A	260	PRO	0	0.016	0.027	21.284	0.000	0.000	0.000	0.000	0.000	0.000
234	A	261	ILE	0	0.039	0.017	20.908	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	262	ARG	1	0.953	0.965	22.892	-0.075	-0.075	0.000	0.000	0.000	0.000
236	A	263	ASN	0	-0.035	-0.017	25.580	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	264	LEU	0	-0.034	-0.005	24.509	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	265	TYR	0	-0.108	-0.094	27.719	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	266	ASP	-1	-0.931	-0.959	29.489	0.048	0.048	0.000	0.000	0.000	0.000
240	A	267	ALA	0	-0.084	-0.022	31.620	-0.003	-0.003	0.000	0.000	0.000	0.000

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