FMO DATABASE

FMODB ID: 89L9Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2974273.634698
FMO2-HF: Nuclear repulsion	2877684.770219
FMO2-HF: Total energy	-96588.864479
FMO2-MP2: Total energy	-96872.719351

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.
-5.368	-1.047	9.326	-2.971	-10.675	-0.028

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 : -0.034 / 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	GLN	0	0.006	-0.028	2.617	-3.949	-0.466	0.687	-2.027	-2.143	-0.012
4	A	4	LEU	0	-0.004	0.025	5.361	0.242	0.292	-0.001	-0.004	-0.045	0.000
5	A	5	GLN	0	0.007	-0.017	8.518	0.345	0.345	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.019	0.002	11.188	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.898	0.946	13.906	0.685	0.685	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.812	-0.886	17.378	-0.174	-0.174	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.013	0.026	19.286	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.825	-0.899	21.606	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.026	0.002	21.152	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.003	-0.004	26.609	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.011	0.016	29.052	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.030	0.017	31.004	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.008	0.011	27.386	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.027	-0.004	30.970	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.017	0.030	32.405	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.029	-0.004	35.343	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.041	0.011	37.973	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.028	0.003	40.168	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.801	-0.894	34.299	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.789	0.886	34.054	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.958	-0.958	36.936	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.055	-0.036	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.014	0.016	34.779	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.098	-0.067	31.397	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.815	0.893	28.647	0.076	0.076	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.031	-0.018	25.663	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.016	0.002	22.134	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.011	0.004	18.079	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.006	-0.036	16.718	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.025	0.000	13.279	0.055	0.055	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.028	-0.020	7.471	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.025	0.006	7.471	0.314	0.314	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.002	-0.011	2.535	-3.142	-2.523	2.196	-1.031	-1.783	0.000
36	A	36	TYR	0	0.016	-0.015	2.486	2.914	3.521	4.440	-1.626	-3.421	-0.005
37	A	37	ASP	-1	-0.840	-0.902	2.828	-3.605	-5.334	1.367	2.132	-1.770	-0.012
38	A	38	MET	0	-0.002	-0.006	4.129	0.321	0.496	0.000	-0.018	-0.157	0.000
39	A	39	THR	0	0.031	0.024	6.301	0.279	0.279	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.830	0.905	8.270	0.171	0.171	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.004	0.003	9.825	0.053	0.053	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.017	0.002	10.858	0.043	0.043	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.114	-0.058	11.979	0.124	0.124	0.000	0.000	0.000	0.000
44	A	51	VAL	0	0.023	0.015	10.570	0.029	0.029	0.000	0.000	0.000	0.000
45	A	52	HIS	0	-0.024	-0.011	13.466	-0.106	-0.106	0.000	0.000	0.000	0.000
46	A	53	TYR	0	0.045	0.012	13.458	0.028	0.028	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.020	0.013	16.802	0.023	0.023	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.897	-0.956	18.969	0.003	0.003	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.026	0.024	12.849	0.017	0.017	0.000	0.000	0.000	0.000
50	A	57	CYS	0	-0.042	-0.023	17.566	0.008	0.008	0.000	0.000	0.000	0.000
51	A	58	GLN	0	-0.001	0.002	20.085	0.015	0.015	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.034	0.035	18.986	0.014	0.014	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.011	-0.011	13.496	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	61	THR	0	0.017	-0.009	20.696	0.003	0.003	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.017	-0.021	24.119	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	TRP	0	-0.013	-0.022	17.511	0.001	0.001	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.015	-0.009	22.840	0.006	0.006	0.000	0.000	0.000	0.000
58	A	65	GLN	0	-0.032	-0.028	25.072	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.805	-0.850	25.631	0.110	0.110	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.041	-0.044	28.494	0.000	0.000	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.019	-0.019	30.705	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.771	-0.826	26.906	0.094	0.094	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.857	-0.938	30.349	0.047	0.047	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.037	-0.009	27.488	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.024	0.007	24.766	0.003	0.003	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.841	-0.940	22.688	0.090	0.090	0.000	0.000	0.000	0.000
67	A	74	THR	0	-0.021	-0.027	22.082	0.022	0.022	0.000	0.000	0.000	0.000
68	A	75	VAL	0	-0.004	0.010	22.821	0.017	0.017	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.001	-0.009	19.237	0.011	0.011	0.000	0.000	0.000	0.000
70	A	77	TYR	0	-0.054	-0.051	17.000	0.046	0.046	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.828	0.916	18.222	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.021	-0.012	17.713	0.015	0.015	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.008	0.001	12.733	0.030	0.030	0.000	0.000	0.000	0.000
74	A	81	GLU	-1	-0.857	-0.900	14.380	0.359	0.359	0.000	0.000	0.000	0.000
75	A	82	ARG	1	0.874	0.908	16.192	-0.133	-0.133	0.000	0.000	0.000	0.000
76	A	83	THR	0	-0.029	-0.028	12.093	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	84	PHE	0	-0.058	-0.036	8.233	0.048	0.048	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.922	-0.956	12.949	0.279	0.279	0.000	0.000	0.000	0.000
79	A	86	SER	0	-0.060	-0.034	16.235	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	87	TYR	0	-0.064	-0.049	12.048	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.040	0.025	11.053	0.179	0.179	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.032	-0.023	8.925	0.077	0.077	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.042	-0.011	6.665	0.545	0.545	0.000	0.000	0.000	0.000
84	A	91	GLN	0	0.011	0.001	3.116	-1.554	-0.781	0.634	-0.335	-1.072	0.001
85	A	92	GLU	-1	-0.835	-0.910	4.714	1.474	1.774	0.004	-0.059	-0.245	0.000
86	A	93	MET	0	-0.016	0.029	6.060	-0.282	-0.239	-0.001	-0.003	-0.039	0.000
87	A	94	LYS	1	0.864	0.925	9.222	-0.210	-0.210	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.007	0.006	11.663	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.796	-0.880	15.076	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.021	-0.002	18.053	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.811	0.868	20.382	0.149	0.149	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.823	0.887	24.102	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.012	0.006	27.221	0.003	0.003	0.000	0.000	0.000	0.000
94	A	101	TRP	0	-0.021	-0.017	29.845	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	102	ALA	0	0.049	0.037	31.251	0.005	0.005	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.030	-0.002	33.223	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.009	-0.002	33.622	0.004	0.004	0.000	0.000	0.000	0.000
98	A	105	HIS	0	-0.023	-0.005	36.768	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.035	-0.028	36.608	0.000	0.000	0.000	0.000	0.000	0.000
100	A	107	SER	0	-0.021	-0.011	36.596	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.026	-0.014	30.786	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.927	-0.955	26.740	-0.109	-0.109	0.000	0.000	0.000	0.000
103	A	110	THR	0	0.039	0.002	25.013	0.009	0.009	0.000	0.000	0.000	0.000
104	A	111	CYS	0	-0.028	-0.009	27.051	0.005	0.005	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.065	-0.043	21.921	0.003	0.003	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.037	0.028	20.743	0.008	0.008	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.015	-0.013	16.493	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.005	0.021	14.818	0.017	0.017	0.000	0.000	0.000	0.000
109	A	116	HIS	0	-0.025	-0.031	8.736	-0.255	-0.255	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.815	0.901	11.246	-0.477	-0.477	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.856	0.877	5.049	-1.030	-1.030	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.789	0.927	6.395	-1.309	-1.309	0.000	0.000	0.000	0.000
113	A	120	GLN	0	-0.061	-0.031	6.592	0.020	0.020	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.865	0.924	9.017	-0.516	-0.516	0.000	0.000	0.000	0.000
115	A	122	ALA	0	0.010	-0.005	11.041	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	123	PHE	0	-0.009	-0.004	14.632	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	124	ILE	0	0.026	0.010	18.223	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.005	0.003	21.391	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	126	LEU	0	0.003	0.005	24.693	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.029	0.017	27.909	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	128	SER	0	-0.004	-0.027	31.652	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	129	ASN	0	0.031	0.000	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.041	-0.013	38.634	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.046	0.032	39.324	0.003	0.003	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.876	-0.943	38.415	0.093	0.093	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.829	0.900	36.955	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	134	GLN	0	0.035	0.015	34.348	0.008	0.008	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.007	0.005	33.494	0.007	0.007	0.000	0.000	0.000	0.000
129	A	136	ASN	0	0.040	0.035	33.370	0.004	0.004	0.000	0.000	0.000	0.000
130	A	137	LEU	0	0.043	0.032	29.724	0.006	0.006	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.852	0.897	28.915	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.022	-0.012	29.492	0.003	0.003	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.044	0.027	27.596	0.006	0.006	0.000	0.000	0.000	0.000
134	A	141	ILE	0	-0.017	-0.002	24.586	0.011	0.011	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.784	-0.867	24.153	0.174	0.174	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.818	0.886	25.775	-0.135	-0.135	0.000	0.000	0.000	0.000
137	A	144	LEU	0	0.022	0.012	20.517	0.006	0.006	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.813	0.905	21.084	-0.183	-0.183	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.050	-0.021	21.626	0.012	0.012	0.000	0.000	0.000	0.000
140	A	147	ARG	1	0.819	0.905	21.186	-0.198	-0.198	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.039	0.029	18.876	0.018	0.018	0.000	0.000	0.000	0.000
142	A	149	ILE	0	-0.027	-0.004	15.901	0.039	0.039	0.000	0.000	0.000	0.000
143	A	150	HIS	0	-0.047	-0.026	13.753	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	151	ILE	0	0.003	-0.009	15.705	0.015	0.015	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.073	-0.022	12.100	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	153	LYS	1	0.827	0.895	16.568	-0.214	-0.214	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.789	-0.897	19.674	0.194	0.194	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.039	-0.021	22.825	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	156	SER	0	-0.055	-0.049	25.489	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.009	0.008	29.012	0.005	0.005	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.001	0.002	30.441	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	159	ALA	0	-0.016	-0.008	33.631	0.001	0.001	0.000	0.000	0.000	0.000
153	A	170	SER	0	0.004	-0.009	41.059	0.000	0.000	0.000	0.000	0.000	0.000
154	A	171	PHE	0	0.017	0.007	35.397	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	172	ALA	0	0.006	0.012	34.536	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	173	ASN	0	-0.025	-0.029	30.475	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	174	GLN	0	-0.035	-0.015	26.233	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	175	VAL	0	0.007	0.012	22.092	0.003	0.003	0.000	0.000	0.000	0.000
159	A	176	VAL	0	0.007	-0.008	19.658	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	177	GLU	-1	-0.810	-0.882	14.465	0.377	0.377	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.009	-0.016	15.142	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	179	GLU	-1	-0.796	-0.902	8.075	0.872	0.872	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.017	0.001	11.555	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	181	TRP	0	0.024	0.006	10.645	0.117	0.117	0.000	0.000	0.000	0.000
165	A	182	LEU	0	0.003	0.003	11.637	0.005	0.005	0.000	0.000	0.000	0.000
166	A	183	PRO	0	0.006	0.012	14.206	0.021	0.021	0.000	0.000	0.000	0.000
167	A	184	ALA	0	0.032	0.015	15.110	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	185	GLN	0	-0.068	-0.035	17.409	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.751	-0.878	17.878	0.308	0.308	0.000	0.000	0.000	0.000
170	A	187	LEU	0	-0.022	-0.005	16.179	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	188	LEU	0	0.060	0.035	19.218	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	189	GLU	-1	-0.866	-0.926	22.460	0.171	0.171	0.000	0.000	0.000	0.000
173	A	190	THR	0	-0.110	-0.073	20.931	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	191	LEU	0	0.001	-0.004	21.377	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	192	LEU	0	0.070	0.036	24.673	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	193	ALA	0	-0.019	0.003	26.590	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	194	ILE	0	-0.016	-0.014	23.870	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.846	-0.939	28.110	0.138	0.138	0.000	0.000	0.000	0.000
179	A	196	SER	0	-0.054	-0.029	30.739	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.888	-0.905	29.021	0.145	0.145	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.046	-0.041	30.371	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	199	GLY	0	-0.041	0.001	34.094	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.900	0.957	33.921	-0.113	-0.113	0.000	0.000	0.000	0.000
184	A	211	ILE	0	-0.052	-0.026	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	212	ASP	-1	-0.979	-0.977	30.975	0.130	0.130	0.000	0.000	0.000	0.000
186	A	213	LEU	0	-0.023	-0.021	25.616	0.004	0.004	0.000	0.000	0.000	0.000
187	A	214	ASP	-1	-0.688	-0.817	25.580	0.169	0.169	0.000	0.000	0.000	0.000
188	A	215	LEU	0	-0.007	-0.003	17.980	0.009	0.009	0.000	0.000	0.000	0.000
189	A	216	LEU	0	-0.047	-0.016	20.799	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	217	PHE	0	0.056	-0.002	16.907	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	218	VAL	0	0.038	0.017	12.487	0.003	0.003	0.000	0.000	0.000	0.000
192	A	219	GLU	-1	-0.750	-0.840	7.834	0.807	0.807	0.000	0.000	0.000	0.000
193	A	220	ASP	-1	-0.829	-0.923	12.052	0.345	0.345	0.000	0.000	0.000	0.000
194	A	221	GLN	0	-0.101	-0.051	11.066	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	222	ILE	0	-0.018	-0.008	15.083	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	223	LEU	0	-0.032	-0.022	17.364	0.001	0.001	0.000	0.000	0.000	0.000
197	A	224	TYR	0	-0.013	-0.015	20.842	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	225	THR	0	-0.015	-0.007	23.103	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	226	ASP	-1	-0.927	-0.968	25.888	0.120	0.120	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.879	-0.914	25.695	0.148	0.148	0.000	0.000	0.000	0.000
201	A	228	LEU	0	-0.044	-0.025	20.467	0.007	0.007	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.022	0.000	24.228	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	230	LEU	0	0.001	0.009	18.024	0.009	0.009	0.000	0.000	0.000	0.000
204	A	231	PRO	0	0.008	-0.034	19.429	0.001	0.001	0.000	0.000	0.000	0.000
205	A	232	HIS	0	-0.020	0.001	21.362	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	233	PRO	0	-0.015	-0.011	24.354	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	234	TYR	0	0.001	0.011	27.455	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	235	ILE	0	-0.043	-0.022	22.656	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	236	ALA	0	-0.027	-0.023	26.942	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	237	GLU	-1	-0.897	-0.946	28.822	0.112	0.112	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.787	0.888	28.331	-0.155	-0.155	0.000	0.000	0.000	0.000
212	A	239	LEU	0	0.060	0.028	30.216	0.007	0.007	0.000	0.000	0.000	0.000
213	A	240	PHE	0	0.040	0.013	30.806	0.003	0.003	0.000	0.000	0.000	0.000
214	A	241	VAL	0	0.010	0.011	25.577	0.005	0.005	0.000	0.000	0.000	0.000
215	A	242	LEU	0	-0.029	-0.012	26.347	0.010	0.010	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.839	-0.911	27.168	0.129	0.129	0.000	0.000	0.000	0.000
217	A	244	SER	0	-0.038	-0.019	26.809	0.008	0.008	0.000	0.000	0.000	0.000
218	A	245	LEU	0	0.019	0.002	20.215	0.009	0.009	0.000	0.000	0.000	0.000
219	A	246	GLN	0	-0.052	-0.020	22.838	0.015	0.015	0.000	0.000	0.000	0.000
220	A	247	GLU	-1	-0.765	-0.851	24.845	0.166	0.166	0.000	0.000	0.000	0.000
221	A	248	ILE	0	-0.073	-0.040	20.068	0.003	0.003	0.000	0.000	0.000	0.000
222	A	249	ALA	0	0.011	0.011	18.248	0.018	0.018	0.000	0.000	0.000	0.000
223	A	250	PRO	0	0.018	0.021	19.916	0.005	0.005	0.000	0.000	0.000	0.000
224	A	251	HIS	0	-0.009	-0.017	19.324	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	252	PHE	0	0.011	0.024	14.079	0.021	0.021	0.000	0.000	0.000	0.000
226	A	253	ILE	0	-0.017	-0.008	17.165	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	254	HIS	0	0.093	0.052	18.025	0.027	0.027	0.000	0.000	0.000	0.000
228	A	255	PRO	0	0.003	0.006	16.642	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	256	ILE	0	-0.004	0.007	18.915	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	257	LEU	0	-0.032	-0.030	22.492	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	258	LYS	1	0.754	0.872	16.920	-0.330	-0.330	0.000	0.000	0.000	0.000
232	A	259	GLN	0	0.029	0.025	22.082	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	260	PRO	0	-0.031	-0.016	21.516	0.011	0.011	0.000	0.000	0.000	0.000
234	A	261	ILE	0	0.028	0.016	20.804	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	262	ARG	1	0.868	0.934	23.494	-0.188	-0.188	0.000	0.000	0.000	0.000
236	A	263	ASN	0	0.009	-0.003	25.957	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	264	LEU	0	-0.026	-0.012	24.557	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	265	TYR	0	-0.075	-0.058	27.805	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	266	ASP	-1	-0.904	-0.954	29.604	0.126	0.126	0.000	0.000	0.000	0.000
240	A	267	ALA	0	-0.123	-0.050	31.703	-0.011	-0.011	0.000	0.000	0.000	0.000

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