FMO DATABASE

FMODB ID: YY2K2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2470110.356789
FMO2-HF: Nuclear repulsion	2385643.148601
FMO2-HF: Total energy	-84467.208188
FMO2-MP2: Total energy	-84713.070287

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.
-25.749	-11.859	14.898	-10.29	-18.495	-0.075

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 : -0.064 / q_NPA : -0.023

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	-0.779	-0.867	3.564	-3.316	-0.820	0.013	-0.997	-1.512	0.002
4	A	4	LEU	0	-0.011	-0.007	4.938	0.342	0.437	-0.001	-0.008	-0.086	0.000
5	A	5	TYR	0	-0.033	-0.056	8.454	0.177	0.177	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.030	-0.017	11.008	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.014	0.010	13.615	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.025	0.007	16.161	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.020	0.009	19.277	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.009	-0.003	21.982	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.001	-0.001	24.296	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.134	0.062	27.563	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.986	0.992	28.599	0.074	0.074	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.788	0.887	26.627	0.077	0.077	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.043	0.029	22.916	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.869	-0.931	26.992	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.022	0.009	28.985	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.003	23.596	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.065	0.043	23.396	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.012	-0.004	25.228	0.023	0.023	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.064	-0.040	26.365	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.029	-0.012	20.138	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.007	-0.013	23.205	0.022	0.022	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.913	0.978	25.058	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.104	-0.073	24.266	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.067	-0.011	18.751	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.843	-0.907	19.289	0.228	0.228	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.047	-0.008	19.345	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.025	-0.023	19.258	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.853	0.927	11.909	-0.420	-0.420	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.015	-0.045	17.797	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.061	-0.026	13.235	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.052	0.014	16.578	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.835	-0.886	11.548	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.029	0.010	15.659	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.023	-0.041	8.122	-0.063	-0.063	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.003	0.002	15.170	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.009	-0.012	14.336	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.047	-0.040	15.795	0.067	0.067	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.905	16.417	0.207	0.207	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.015	-0.003	17.265	0.038	0.038	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.886	0.961	19.867	0.227	0.227	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.860	-0.950	23.593	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.047	-0.027	26.433	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.034	0.009	26.298	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.082	0.040	26.701	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.083	-0.034	27.460	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.008	-0.008	22.195	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.017	-0.008	22.494	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.974	0.989	20.336	0.379	0.379	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.060	0.022	16.093	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.032	0.007	15.672	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.867	-0.911	10.965	-0.880	-0.880	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.054	-0.031	10.767	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.055	-0.038	13.009	0.090	0.090	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.018	0.011	11.952	-0.171	-0.171	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.832	0.907	10.096	1.223	1.223	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	-0.003	10.478	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.010	0.005	10.025	0.060	0.060	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.025	0.022	12.127	0.079	0.079	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.011	-0.010	13.906	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.000	-0.011	15.426	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.838	-0.886	18.159	0.059	0.059	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.100	-0.043	18.733	0.021	0.021	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.005	-0.033	19.974	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.870	-0.898	23.204	0.037	0.037	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.936	-0.983	26.588	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.015	-0.032	27.472	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.888	-0.954	26.160	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.033	-0.023	27.763	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.926	-0.953	26.878	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.084	0.053	18.833	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.066	-0.018	20.842	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.857	0.905	20.857	0.045	0.045	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.052	-0.006	22.806	0.019	0.019	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.025	0.002	16.961	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.043	0.001	13.115	0.068	0.068	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.015	-0.002	13.502	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.045	-0.025	7.817	0.135	0.135	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.021	-0.006	9.115	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.022	-0.013	3.404	-0.210	0.100	0.008	-0.042	-0.275	0.000
82	A	82	LEU	0	0.023	0.025	6.360	0.356	0.356	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.849	-0.906	6.486	-2.556	-2.556	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.042	0.019	7.485	0.515	0.515	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.075	-0.043	9.130	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.036	0.013	10.843	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.855	-0.950	9.848	-0.638	-0.638	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.054	-0.029	13.510	0.032	0.032	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.925	0.942	17.258	0.262	0.262	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.849	0.917	13.692	0.497	0.497	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.895	-0.942	17.779	-0.339	-0.339	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.940	-0.958	20.269	-0.173	-0.173	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.813	0.906	16.296	0.242	0.242	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.012	0.003	12.098	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.060	0.040	12.803	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.036	-0.023	7.975	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.803	0.890	6.653	2.356	2.356	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.031	0.034	4.558	-1.021	-0.945	-0.001	-0.042	-0.033	0.000
99	A	99	VAL	0	-0.024	-0.017	2.401	-0.481	1.285	1.243	-0.835	-2.174	0.000
100	A	100	ASN	0	-0.009	0.005	2.286	-10.445	-8.331	6.005	-3.655	-4.464	-0.046
101	A	101	ARG	1	0.946	0.963	2.774	-5.816	-5.027	3.011	-0.860	-2.939	0.002
102	A	102	ALA	0	0.018	0.016	4.772	0.459	0.563	-0.001	-0.004	-0.099	0.000
103	A	103	LYS	1	0.897	0.956	8.268	-0.724	-0.724	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.016	-0.007	10.623	0.023	0.023	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.033	-0.005	14.172	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.016	-0.004	17.580	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.033	0.021	21.340	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.009	-0.013	21.902	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.030	0.011	15.545	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.022	-0.007	19.011	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.855	-0.909	20.142	-0.110	-0.110	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.031	-0.015	17.416	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.029	-0.003	15.790	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.859	-0.910	18.853	-0.205	-0.205	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.888	0.940	22.153	0.122	0.122	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.066	-0.009	15.609	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.000	0.015	20.580	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.026	-0.008	14.732	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.823	-0.915	20.745	-0.208	-0.208	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.006	-0.005	20.266	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.049	0.000	19.330	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.003	-0.025	17.774	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.724	-0.852	18.635	-0.218	-0.218	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.040	-0.007	13.191	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.024	0.022	17.990	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.065	-0.003	13.896	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.095	0.049	17.128	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.015	-0.011	18.069	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.019	0.013	18.514	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.799	-0.902	11.479	0.227	0.227	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.044	0.014	15.906	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.006	-0.022	12.316	0.037	0.037	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.084	0.038	15.685	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.027	-0.013	15.814	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.911	-0.957	11.936	0.534	0.534	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.089	-0.040	11.229	0.070	0.070	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.019	0.006	10.211	0.066	0.066	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.012	-0.006	12.194	-0.127	-0.127	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.810	0.880	10.910	0.106	0.106	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.011	0.002	14.868	-0.057	-0.057	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.014	-0.031	13.536	0.026	0.026	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.022	0.024	18.399	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.001	-0.006	17.366	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.012	-0.019	19.815	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.012	-0.003	21.563	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.004	0.010	22.519	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.000	0.012	25.290	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.018	-0.020	27.766	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.009	-0.007	25.111	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.801	0.882	21.261	0.203	0.203	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.003	0.016	24.084	0.020	0.020	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.048	0.021	21.873	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.913	0.963	24.559	0.062	0.062	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.007	0.033	27.276	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.018	-0.017	28.770	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.007	-0.012	23.691	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	HIS	0	0.004	-0.008	26.486	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.034	0.028	25.268	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.033	-0.024	22.654	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.040	-0.033	26.451	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.897	-0.953	28.600	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.965	-0.966	30.559	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.062	-0.027	22.206	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.062	-0.028	23.580	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.044	0.016	21.127	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.022	-0.019	16.304	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.011	-0.014	17.214	0.024	0.024	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.026	-0.013	8.708	0.101	0.101	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.022	0.005	12.974	0.072	0.072	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.025	-0.016	6.630	-0.162	-0.162	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.019	0.001	7.991	0.391	0.391	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.036	2.649	-0.907	0.550	3.519	-1.388	-3.588	-0.009
173	A	173	VAL	0	-0.004	-0.004	3.392	-0.098	0.620	0.024	-0.182	-0.559	-0.001
174	A	174	ALA	0	-0.038	-0.021	2.873	-4.180	-1.877	0.680	-1.374	-1.609	-0.012
175	A	175	ASP	-1	-0.803	-0.910	2.835	-0.594	1.068	0.398	-0.903	-1.157	-0.011
176	A	176	ALA	0	0.019	0.004	4.878	-0.380	-0.380	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.015	-0.009	6.186	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.004	0.012	8.461	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.061	0.012	10.258	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.008	-0.002	12.649	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.006	-0.003	8.874	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.031	0.018	7.582	-0.090	-0.090	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.002	0.004	10.323	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.931	0.964	12.277	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.061	0.034	9.081	0.032	0.032	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.742	-0.861	11.117	-0.311	-0.311	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.017	0.004	13.557	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.011	0.013	13.130	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.043	0.030	10.779	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.065	-0.039	14.972	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.840	0.921	17.264	-0.102	-0.102	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.040	0.017	15.931	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.916	0.970	18.622	0.141	0.141	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.003	-0.014	20.037	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.044	-0.005	21.833	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.021	0.012	18.943	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.070	-0.028	23.051	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.016	0.000	25.079	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.020	-0.016	23.343	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	CYS	0	0.046	0.012	21.757	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.831	-0.880	23.330	-0.167	-0.167	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.044	-0.016	17.258	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.875	0.903	18.787	0.242	0.242	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.006	0.011	15.418	-0.104	-0.104	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.033	0.028	15.684	0.044	0.044	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.866	0.936	15.053	0.517	0.517	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.062	0.040	10.721	0.032	0.032	0.000	0.000	0.000	0.000

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