FMO DATABASE

FMODB ID: 53LLZ

Calculation Name: 3C0T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C0T

Chain ID: A

ChEMBL ID:

UniProt ID: O14198

Base Structure: X-ray

Registration Date: 2023-06-21

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2469185.515032
FMO2-HF: Nuclear repulsion	2384719.718842
FMO2-HF: Total energy	-84465.79619
FMO2-MP2: Total energy	-84711.754951

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.
-19.555	-10.79	20.833	-11.572	-18.031	-0.085

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 : -0.063 / q_NPA : -0.018

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	GLU	-1	-0.788	-0.896	3.487	-3.814	-1.453	0.013	-0.972	-1.403	0.001
4	A	4	LEU	0	-0.014	-0.007	4.933	0.512	0.602	-0.001	-0.007	-0.082	0.000
5	A	5	TYR	0	-0.035	-0.052	8.399	0.144	0.144	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.034	-0.016	10.995	0.079	0.079	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.018	0.007	13.774	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.042	0.019	16.438	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.037	0.002	19.484	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.008	-0.004	22.186	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.010	-0.007	24.451	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.131	0.063	27.709	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.992	0.993	28.690	0.117	0.117	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.796	0.869	27.218	0.133	0.133	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.044	0.035	23.177	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.891	-0.941	27.033	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	-0.004	29.009	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.016	23.683	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.052	0.035	23.564	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.022	0.010	25.247	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.067	-0.032	26.493	0.014	0.014	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.027	-0.022	20.423	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.031	0.012	23.209	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.913	0.984	25.145	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.122	-0.069	24.048	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.056	-0.007	18.768	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.835	-0.903	19.501	0.174	0.174	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.049	-0.011	19.516	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.036	-0.024	19.411	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.897	0.952	11.967	-0.255	-0.255	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.006	-0.012	17.933	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.032	-0.007	13.308	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.046	0.006	16.657	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.839	-0.909	11.592	-0.346	-0.346	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.023	0.014	15.748	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.012	-0.025	8.445	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.008	-0.001	15.241	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.023	-0.018	14.633	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.007	-0.006	15.793	0.082	0.082	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.927	16.424	0.252	0.252	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.012	-0.002	17.294	0.045	0.045	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.945	0.991	19.878	0.242	0.242	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.866	-0.961	23.609	-0.228	-0.228	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.052	-0.029	26.430	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.035	0.010	26.235	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.089	0.040	26.737	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.090	-0.036	27.457	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.005	-0.003	22.148	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.028	-0.011	22.396	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.959	0.979	20.267	0.437	0.437	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.071	0.025	16.065	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	-0.019	15.793	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.898	-0.928	10.870	-1.003	-1.003	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.045	-0.021	10.743	-0.144	-0.144	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.068	-0.036	12.998	0.108	0.108	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.009	0.010	11.426	-0.188	-0.188	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.891	0.959	10.139	1.311	1.311	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	0.001	10.514	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	59	CYS	0	0.000	0.011	10.060	0.063	0.063	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.025	0.018	12.121	0.080	0.080	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.038	0.009	13.823	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.007	-0.012	15.359	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.898	-0.947	18.107	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.126	-0.055	18.751	0.023	0.023	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.021	-0.027	19.295	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.851	-0.894	23.082	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.947	-0.986	26.541	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.048	-0.049	27.429	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.888	-0.949	26.277	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.022	-0.026	27.660	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-1.038	-1.016	26.753	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.106	0.066	18.844	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.069	-0.008	20.706	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.940	0.956	20.667	0.066	0.066	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.040	-0.001	22.537	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.040	0.007	16.516	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.085	-0.038	13.178	0.049	0.049	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.012	0.002	13.315	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.058	-0.032	7.650	0.132	0.132	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.016	-0.007	8.878	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.031	-0.014	3.734	-0.174	0.069	0.002	-0.029	-0.216	0.000
82	A	82	LEU	0	0.023	0.024	6.358	0.373	0.373	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.949	-0.987	6.575	-2.976	-2.976	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.042	0.023	7.438	0.571	0.571	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.027	-0.024	9.068	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.019	0.005	10.749	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.931	-0.981	10.253	-0.570	-0.570	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.100	-0.052	13.401	0.037	0.037	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.947	0.958	17.191	0.299	0.299	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.883	0.943	13.772	0.569	0.569	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.886	-0.938	17.846	-0.413	-0.413	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.932	-0.956	20.322	-0.212	-0.212	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.880	0.949	16.552	0.262	0.262	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.013	0.012	11.916	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.059	0.035	12.837	0.020	0.020	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.000	-0.007	8.105	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.872	0.949	7.262	2.762	2.762	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.019	0.029	4.454	-1.143	-1.068	-0.001	-0.035	-0.039	0.000
99	A	99	VAL	0	-0.006	-0.005	2.418	-0.206	1.427	1.645	-0.941	-2.337	0.000
100	A	100	ASN	0	0.006	0.005	1.989	-6.093	-10.167	15.035	-5.636	-5.326	-0.056
101	A	101	ARG	1	0.962	0.970	2.959	-4.546	-2.781	1.127	-0.560	-2.333	0.000
102	A	102	ALA	0	0.006	0.012	4.582	0.536	0.633	-0.001	-0.005	-0.091	0.000
103	A	103	LYS	1	0.933	0.975	7.638	-0.883	-0.883	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.001	0.009	10.231	0.050	0.050	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.024	-0.002	13.805	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.015	0.005	17.217	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.017	0.014	20.976	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.061	0.021	21.640	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.042	0.021	15.371	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.020	0.004	18.782	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.889	-0.946	20.007	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.037	-0.013	17.637	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.043	-0.023	15.907	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.924	-0.957	18.737	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.865	0.931	22.060	0.146	0.146	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.084	0.001	15.795	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.005	0.013	20.623	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.036	-0.012	14.833	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.837	-0.930	20.697	-0.245	-0.245	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.018	-0.001	20.747	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	0.004	19.347	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.011	-0.041	17.923	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.724	-0.863	18.809	-0.287	-0.287	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.043	-0.008	13.528	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.030	0.029	18.165	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.070	-0.006	14.314	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.102	0.045	17.369	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.004	-0.016	18.351	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.022	0.009	18.712	0.030	0.030	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.816	-0.931	11.671	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.042	0.008	16.041	0.026	0.026	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.001	-0.018	12.708	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.065	0.028	15.735	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.028	-0.011	15.845	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.907	-0.959	12.249	0.640	0.640	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.108	-0.042	11.321	0.034	0.034	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.029	0.010	10.209	0.091	0.091	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.018	-0.005	12.204	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.809	0.898	10.955	0.371	0.371	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.015	0.003	14.889	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.017	-0.034	14.249	0.025	0.025	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.041	0.031	18.489	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.040	-0.025	17.961	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.002	-0.011	19.961	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.018	0.004	21.818	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.002	0.007	22.775	0.021	0.021	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.002	0.009	25.450	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.010	-0.005	27.886	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.017	-0.009	24.982	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.807	0.887	21.272	0.255	0.255	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.011	0.009	24.116	0.023	0.023	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.050	0.021	21.944	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.919	0.965	24.588	0.100	0.100	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.013	0.033	27.098	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.014	-0.016	28.873	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.027	-0.002	23.449	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.002	-0.014	26.677	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.019	0.018	25.458	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.032	-0.027	22.915	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.033	-0.022	26.514	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.894	-0.952	28.671	-0.133	-0.133	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.963	-0.968	30.670	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.077	-0.033	22.817	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.060	-0.025	23.629	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.078	0.032	21.003	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.036	-0.026	16.392	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.006	-0.016	17.579	0.020	0.020	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.040	-0.021	9.174	0.116	0.116	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.011	0.005	13.132	0.061	0.061	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.018	-0.012	6.694	-0.175	-0.175	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.026	0.013	7.786	0.411	0.411	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.048	-0.026	2.784	-1.821	0.435	1.899	-1.120	-3.036	-0.009
173	A	173	VAL	0	-0.004	-0.002	3.693	0.484	1.035	0.009	-0.110	-0.451	0.000
174	A	174	ALA	0	-0.040	-0.025	2.698	-3.625	-1.432	0.738	-1.343	-1.588	-0.010
175	A	175	ASP	-1	-0.816	-0.908	2.847	0.714	2.289	0.368	-0.814	-1.129	-0.011
176	A	176	ALA	0	0.024	0.006	5.011	-0.624	-0.624	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.017	-0.015	6.310	-0.364	-0.364	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.005	0.010	8.521	-0.244	-0.244	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.076	0.016	10.318	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.006	0.000	12.723	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.021	-0.009	8.973	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.034	0.018	7.712	-0.098	-0.098	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.024	0.016	10.414	-0.095	-0.095	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.914	0.957	12.529	-0.263	-0.263	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.057	0.031	9.313	0.009	0.009	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.868	-0.942	11.399	-0.342	-0.342	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.038	-0.017	13.600	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.001	-0.010	12.748	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.036	0.023	10.871	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.055	-0.021	14.813	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.883	0.948	17.884	-0.089	-0.089	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.047	0.026	15.708	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.934	0.974	18.453	0.206	0.206	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.053	-0.026	19.899	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.020	0.017	21.585	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.000	0.003	18.980	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.066	-0.031	23.224	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.014	0.003	25.174	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.010	-0.012	23.119	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	CYS	0	-0.035	0.001	22.306	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.898	-0.926	23.561	-0.219	-0.219	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.008	-0.003	17.769	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.970	0.964	19.063	0.370	0.370	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.009	0.011	15.644	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.007	0.011	15.935	0.064	0.064	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.937	0.965	15.427	0.551	0.551	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.066	0.039	10.998	0.047	0.047	0.000	0.000	0.000	0.000

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