FMO DATABASE

FMODB ID: G5151

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	OptHSide
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	-2972411.117608
FMO2-HF: Nuclear repulsion	2875824.278805
FMO2-HF: Total energy	-96586.838802
FMO2-MP2: Total energy	-96870.706402

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.
-5.633	-1.188	8.249	-2.504	-10.19	-0.021

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 : -0.026 / q_NPA : 0.001

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	0.022	-0.032	2.718	-3.497	0.238	0.438	-2.098	-2.075	-0.008
4	A	4	LEU	0	-0.019	0.016	5.433	0.193	0.193	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.005	-0.019	8.628	0.354	0.354	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.025	-0.005	11.447	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.923	0.961	14.355	0.662	0.662	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.822	-0.902	17.325	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.002	0.026	19.288	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.839	-0.903	21.547	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.026	-0.010	21.189	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.028	0.020	26.623	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.000	0.003	28.848	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.028	0.018	30.891	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.036	0.047	27.079	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.011	-0.002	31.155	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.026	-0.004	32.499	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.027	-0.016	35.501	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.062	0.019	38.015	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.042	0.010	40.195	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.808	-0.881	34.354	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.782	0.895	34.191	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.930	-0.964	36.984	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.045	-0.013	38.830	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.011	0.006	34.688	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.099	-0.074	31.384	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.796	0.886	28.412	0.075	0.075	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.022	-0.014	25.601	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.000	0.016	21.930	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.003	0.003	18.060	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.025	-0.013	16.343	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.035	-0.002	12.919	0.053	0.053	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.050	-0.023	7.382	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.005	-0.003	7.710	0.302	0.302	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.025	0.009	2.654	-2.920	-2.207	1.735	-0.887	-1.561	-0.001
36	A	36	TYR	0	0.051	0.003	2.571	1.868	2.370	4.647	-1.924	-3.225	-0.001
37	A	37	ASP	-1	-0.823	-0.930	2.898	-2.972	-4.768	0.778	2.813	-1.795	-0.011
38	A	38	MET	0	-0.058	-0.035	3.693	0.267	0.450	0.012	0.013	-0.208	0.000
39	A	39	THR	0	0.017	0.018	6.746	0.169	0.169	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.879	0.938	8.485	-0.195	-0.195	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.011	0.022	10.204	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.065	-0.020	10.721	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.066	-0.036	12.187	0.063	0.063	0.000	0.000	0.000	0.000
44	A	51	VAL	0	0.008	0.004	10.373	0.047	0.047	0.000	0.000	0.000	0.000
45	A	52	HIS	0	0.029	0.017	12.982	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	53	TYR	0	0.004	0.006	13.448	0.018	0.018	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.061	0.016	16.960	0.018	0.018	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.924	-0.974	18.807	0.068	0.068	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.058	0.040	12.848	0.014	0.014	0.000	0.000	0.000	0.000
50	A	57	CYS	0	-0.081	-0.047	17.511	0.000	0.000	0.000	0.000	0.000	0.000
51	A	58	GLN	0	0.037	0.020	19.706	0.005	0.005	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.015	0.039	19.155	0.023	0.023	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.031	-0.006	13.234	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	61	THR	0	0.034	0.012	20.574	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.068	-0.048	23.754	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	63	TRP	0	-0.020	-0.033	17.437	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.029	-0.015	22.873	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	GLN	0	-0.070	-0.067	24.847	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.813	-0.836	25.767	0.121	0.121	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.028	-0.042	28.766	0.000	0.000	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.048	-0.019	30.289	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.803	-0.879	26.784	0.091	0.091	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.864	-0.933	30.139	0.042	0.042	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.036	-0.017	27.577	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.034	0.010	24.980	0.006	0.006	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.862	-0.945	22.695	0.075	0.075	0.000	0.000	0.000	0.000
67	A	74	THR	0	0.002	0.005	22.258	0.017	0.017	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.005	0.009	23.024	0.018	0.018	0.000	0.000	0.000	0.000
69	A	76	ALA	0	-0.001	-0.012	19.226	0.014	0.014	0.000	0.000	0.000	0.000
70	A	77	TYR	0	-0.059	-0.051	17.305	0.043	0.043	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.853	0.947	18.456	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.006	-0.008	17.754	0.027	0.027	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.023	0.006	12.855	0.042	0.042	0.000	0.000	0.000	0.000
74	A	81	GLU	-1	-0.829	-0.918	14.641	0.354	0.354	0.000	0.000	0.000	0.000
75	A	82	ARG	1	0.860	0.906	16.608	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	83	THR	0	-0.014	-0.028	12.228	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	84	PHE	0	-0.067	-0.042	8.253	0.069	0.069	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.963	-0.959	13.047	0.321	0.321	0.000	0.000	0.000	0.000
79	A	86	SER	0	-0.037	-0.029	16.169	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	87	TYR	0	-0.055	-0.045	12.013	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.029	0.017	11.171	0.188	0.188	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.007	-0.001	8.981	0.125	0.125	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.033	-0.006	6.802	0.716	0.716	0.000	0.000	0.000	0.000
84	A	91	GLN	0	0.020	0.000	3.232	-1.562	-0.802	0.633	-0.353	-1.040	0.000
85	A	92	GLU	-1	-0.838	-0.902	4.599	0.966	1.246	0.007	-0.064	-0.223	0.000
86	A	93	MET	0	-0.057	0.010	6.116	-0.017	0.051	-0.001	-0.004	-0.063	0.000
87	A	94	LYS	1	0.893	0.939	9.033	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.011	0.008	11.653	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.780	-0.879	15.012	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.043	-0.027	17.879	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.840	0.888	19.879	0.161	0.161	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.857	0.906	23.919	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.002	-0.001	27.006	0.000	0.000	0.000	0.000	0.000	0.000
94	A	101	TRP	0	-0.025	-0.019	29.499	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.032	0.026	30.914	0.006	0.006	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.019	0.010	32.913	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.034	0.022	33.041	0.003	0.003	0.000	0.000	0.000	0.000
98	A	105	HIS	0	-0.028	-0.031	36.272	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.030	-0.024	36.312	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	SER	0	-0.025	-0.013	35.906	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.045	-0.025	30.526	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.912	-0.943	26.213	-0.120	-0.120	0.000	0.000	0.000	0.000
103	A	110	THR	0	0.021	-0.014	24.630	0.009	0.009	0.000	0.000	0.000	0.000
104	A	111	CYS	0	-0.036	0.001	26.433	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.048	-0.035	21.148	0.009	0.009	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.042	0.031	21.069	0.006	0.006	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.032	-0.023	16.433	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	115	ILE	0	0.003	0.025	14.935	0.011	0.011	0.000	0.000	0.000	0.000
109	A	116	HIS	0	-0.071	-0.059	8.802	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.905	0.967	11.175	-0.387	-0.387	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.884	0.897	4.934	-0.484	-0.484	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.815	0.926	6.406	-1.515	-1.515	0.000	0.000	0.000	0.000
113	A	120	GLN	0	-0.043	-0.019	6.824	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.870	0.932	9.223	-0.463	-0.463	0.000	0.000	0.000	0.000
115	A	122	ALA	0	0.032	-0.002	11.476	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	123	PHE	0	-0.035	-0.015	15.073	0.002	0.002	0.000	0.000	0.000	0.000
117	A	124	ILE	0	0.029	0.011	18.590	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.010	0.003	21.603	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.017	0.010	24.632	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.028	0.006	27.968	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.010	-0.007	31.662	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	129	ASN	0	-0.008	-0.024	34.883	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.042	-0.022	38.639	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.068	0.052	39.383	0.003	0.003	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.891	-0.944	38.953	0.089	0.089	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.869	0.918	37.366	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	134	GLN	0	0.036	0.003	34.628	0.008	0.008	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.008	0.018	33.859	0.007	0.007	0.000	0.000	0.000	0.000
129	A	136	ASN	0	0.005	0.003	33.684	0.003	0.003	0.000	0.000	0.000	0.000
130	A	137	LEU	0	0.038	0.025	29.981	0.005	0.005	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.892	0.932	29.294	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.023	-0.008	29.226	0.005	0.005	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.078	0.040	27.396	0.006	0.006	0.000	0.000	0.000	0.000
134	A	141	ILE	0	0.005	0.015	24.559	0.010	0.010	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.822	-0.911	24.495	0.173	0.173	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.831	0.913	25.779	-0.129	-0.129	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.012	-0.012	20.834	0.008	0.008	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.898	0.958	21.188	-0.190	-0.190	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.033	-0.015	21.767	0.013	0.013	0.000	0.000	0.000	0.000
140	A	147	ARG	1	0.805	0.909	21.474	-0.179	-0.179	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.068	0.031	19.076	0.014	0.014	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.034	0.002	16.482	0.048	0.048	0.000	0.000	0.000	0.000
143	A	150	HIS	0	-0.050	-0.035	14.571	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	151	ILE	0	-0.022	-0.023	16.552	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.035	-0.001	12.494	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	153	LYS	1	0.867	0.927	17.058	-0.210	-0.210	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.929	-0.965	19.953	0.188	0.188	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.009	0.013	23.232	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	156	SER	0	-0.069	-0.041	25.855	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.004	0.002	29.374	0.003	0.003	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.019	-0.011	30.974	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.003	0.008	34.055	0.000	0.000	0.000	0.000	0.000	0.000
153	A	170	SER	0	0.007	-0.007	40.619	0.000	0.000	0.000	0.000	0.000	0.000
154	A	171	PHE	0	0.014	0.008	35.648	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	172	ALA	0	-0.022	0.000	34.826	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	173	ASN	0	-0.010	-0.013	30.654	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	174	GLN	0	-0.010	-0.017	26.684	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	175	VAL	0	-0.042	-0.001	22.240	0.002	0.002	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.047	0.019	20.165	0.001	0.001	0.000	0.000	0.000	0.000
160	A	177	GLU	-1	-0.835	-0.892	14.680	0.349	0.349	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.005	-0.022	15.776	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	179	GLU	-1	-0.912	-0.968	8.921	0.836	0.836	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.019	0.008	11.994	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	181	TRP	0	0.033	0.029	10.827	0.090	0.090	0.000	0.000	0.000	0.000
165	A	182	LEU	0	-0.032	-0.023	11.735	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	183	PRO	0	0.023	0.021	14.200	0.018	0.018	0.000	0.000	0.000	0.000
167	A	184	ALA	0	0.007	0.014	15.175	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	185	GLN	0	-0.036	-0.056	17.227	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.787	-0.888	18.148	0.241	0.241	0.000	0.000	0.000	0.000
170	A	187	LEU	0	0.003	-0.003	16.509	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	188	LEU	0	0.029	0.032	19.391	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	189	GLU	-1	-0.862	-0.921	22.442	0.141	0.141	0.000	0.000	0.000	0.000
173	A	190	THR	0	-0.102	-0.059	21.256	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	191	LEU	0	0.001	-0.027	21.500	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	192	LEU	0	0.044	0.027	24.661	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	193	ALA	0	-0.035	-0.022	26.750	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	194	ILE	0	-0.020	-0.014	24.331	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.804	-0.911	28.480	0.123	0.123	0.000	0.000	0.000	0.000
179	A	196	SER	0	-0.086	-0.033	30.958	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.876	-0.899	29.164	0.137	0.137	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.078	-0.044	30.812	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	199	GLY	0	-0.023	-0.007	34.407	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.925	0.967	34.318	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	211	ILE	0	-0.107	-0.069	31.067	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	212	ASP	-1	-0.961	-0.973	31.081	0.114	0.114	0.000	0.000	0.000	0.000
186	A	213	LEU	0	-0.069	-0.032	25.394	0.005	0.005	0.000	0.000	0.000	0.000
187	A	214	ASP	-1	-0.727	-0.851	25.475	0.136	0.136	0.000	0.000	0.000	0.000
188	A	215	LEU	0	-0.048	-0.030	17.756	0.012	0.012	0.000	0.000	0.000	0.000
189	A	216	LEU	0	-0.047	-0.013	20.840	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	217	PHE	0	0.075	0.005	17.036	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	218	VAL	0	0.031	0.014	12.892	0.008	0.008	0.000	0.000	0.000	0.000
192	A	219	GLU	-1	-0.803	-0.881	8.159	0.509	0.509	0.000	0.000	0.000	0.000
193	A	220	ASP	-1	-0.898	-0.966	12.196	0.302	0.302	0.000	0.000	0.000	0.000
194	A	221	GLN	0	-0.120	-0.052	11.120	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	222	ILE	0	-0.013	-0.017	15.067	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.014	0.003	17.359	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	224	TYR	0	-0.025	-0.029	20.824	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	225	THR	0	-0.016	-0.004	22.716	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	226	ASP	-1	-0.928	-0.980	25.525	0.089	0.089	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.893	-0.914	25.746	0.116	0.116	0.000	0.000	0.000	0.000
201	A	228	LEU	0	-0.013	-0.014	20.175	0.009	0.009	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.035	0.001	24.029	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	230	LEU	0	-0.074	0.006	17.686	0.010	0.010	0.000	0.000	0.000	0.000
204	A	231	PRO	0	0.056	-0.037	19.701	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	232	HIS	0	-0.030	-0.002	21.519	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	233	PRO	0	-0.013	-0.013	24.559	0.000	0.000	0.000	0.000	0.000	0.000
207	A	234	TYR	0	0.013	0.012	27.470	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	235	ILE	0	-0.022	0.000	22.779	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	236	ALA	0	-0.059	-0.038	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	237	GLU	-1	-0.928	-0.960	28.770	0.091	0.091	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.881	0.942	29.068	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	239	LEU	0	0.057	0.044	30.512	0.006	0.006	0.000	0.000	0.000	0.000
213	A	240	PHE	0	0.055	0.007	31.135	0.004	0.004	0.000	0.000	0.000	0.000
214	A	241	VAL	0	-0.012	-0.010	25.986	0.005	0.005	0.000	0.000	0.000	0.000
215	A	242	LEU	0	0.018	0.001	26.230	0.010	0.010	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.886	-0.920	27.245	0.118	0.118	0.000	0.000	0.000	0.000
217	A	244	SER	0	-0.017	0.013	26.999	0.006	0.006	0.000	0.000	0.000	0.000
218	A	245	LEU	0	0.003	-0.013	20.642	0.010	0.010	0.000	0.000	0.000	0.000
219	A	246	GLN	0	-0.040	-0.029	23.098	0.015	0.015	0.000	0.000	0.000	0.000
220	A	247	GLU	-1	-0.797	-0.876	24.993	0.161	0.161	0.000	0.000	0.000	0.000
221	A	248	ILE	0	-0.040	-0.027	20.479	0.005	0.005	0.000	0.000	0.000	0.000
222	A	249	ALA	0	-0.013	-0.009	18.864	0.020	0.020	0.000	0.000	0.000	0.000
223	A	250	PRO	0	-0.010	0.016	20.451	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	251	HIS	0	0.015	-0.013	19.266	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	252	PHE	0	-0.002	0.017	14.175	0.012	0.012	0.000	0.000	0.000	0.000
226	A	253	ILE	0	-0.002	-0.006	17.146	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	254	HIS	0	0.079	0.043	18.146	0.018	0.018	0.000	0.000	0.000	0.000
228	A	255	PRO	0	0.013	0.010	16.728	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	256	ILE	0	0.018	0.003	19.047	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	257	LEU	0	-0.057	-0.023	22.552	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	258	LYS	1	0.866	0.934	17.569	-0.232	-0.232	0.000	0.000	0.000	0.000
232	A	259	GLN	0	0.038	0.015	22.666	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	260	PRO	0	0.013	0.026	21.700	0.010	0.010	0.000	0.000	0.000	0.000
234	A	261	ILE	0	0.025	0.009	21.206	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	262	ARG	1	0.908	0.943	23.366	-0.167	-0.167	0.000	0.000	0.000	0.000
236	A	263	ASN	0	-0.040	-0.022	25.994	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	264	LEU	0	-0.037	-0.010	24.884	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	265	TYR	0	-0.079	-0.066	28.107	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	266	ASP	-1	-0.923	-0.963	29.878	0.107	0.107	0.000	0.000	0.000	0.000
240	A	267	ALA	0	-0.090	-0.024	31.999	-0.007	-0.007	0.000	0.000	0.000	0.000

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