FMO DATABASE

FMODB ID: N9Y3Q

Calculation Name: 2A7K-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A7K

Chain ID: C

ChEMBL ID:

UniProt ID: Q9XB60

Base Structure: X-ray

Registration Date: 2023-09-20

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2977308.607191
FMO2-HF: Nuclear repulsion	2884600.012521
FMO2-HF: Total energy	-92708.594671
FMO2-MP2: Total energy	-92976.602491

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-17.915	-7.291	11.778	-6.974	-15.426	-0.028

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.028

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	C	3	PHE	0	-0.009	0.011	3.835	2.025	3.495	-0.016	-0.684	-0.770	0.001
4	C	4	GLU	-1	-0.790	-0.876	6.906	-0.457	-0.457	0.000	0.000	0.000	0.000
5	C	5	GLU	-1	-0.915	-0.959	9.866	-0.161	-0.161	0.000	0.000	0.000	0.000
6	C	6	ASN	0	0.007	0.003	13.362	-0.031	-0.031	0.000	0.000	0.000	0.000
7	C	7	SER	0	0.014	0.026	16.811	0.006	0.006	0.000	0.000	0.000	0.000
8	C	8	ASP	-1	-0.914	-0.972	20.013	-0.062	-0.062	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.796	-0.877	20.392	-0.068	-0.068	0.000	0.000	0.000	0.000
10	C	10	VAL	0	-0.035	-0.006	18.017	-0.004	-0.004	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.796	0.887	12.149	0.112	0.112	0.000	0.000	0.000	0.000
12	C	12	VAL	0	0.002	-0.021	12.711	-0.010	-0.010	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.002	-0.003	8.057	-0.005	-0.005	0.000	0.000	0.000	0.000
14	C	14	THR	0	0.008	0.008	8.092	0.066	0.066	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.072	-0.035	5.355	-0.564	-0.564	0.000	0.000	0.000	0.000
16	C	16	ASP	-1	-0.838	-0.940	3.118	-1.409	-0.408	0.047	-0.279	-0.769	0.000
17	C	17	HIS	0	0.008	0.020	2.843	-5.407	-1.542	1.279	-2.066	-3.077	-0.015
18	C	18	PRO	0	0.026	0.010	2.310	-1.697	-0.961	1.672	-0.297	-2.111	-0.002
19	C	19	ASN	0	-0.014	-0.001	5.155	-0.192	-0.154	-0.001	-0.007	-0.030	0.000
20	C	20	LYS	1	0.978	0.976	7.964	0.113	0.113	0.000	0.000	0.000	0.000
21	C	21	HIS	0	0.017	0.002	10.380	-0.084	-0.084	0.000	0.000	0.000	0.000
22	C	22	ASN	0	0.004	0.017	6.144	-0.166	-0.166	0.000	0.000	0.000	0.000
23	C	23	PRO	0	0.030	0.033	6.963	-0.090	-0.090	0.000	0.000	0.000	0.000
24	C	24	PHE	0	0.027	-0.002	6.527	0.910	0.910	0.000	0.000	0.000	0.000
25	C	25	SER	0	-0.006	0.008	3.363	-0.312	0.247	0.071	-0.174	-0.455	0.000
26	C	26	ARG	1	1.050	1.011	6.458	-0.622	-0.622	0.000	0.000	0.000	0.000
27	C	27	THR	0	0.005	0.004	2.459	-1.379	-2.697	5.795	-1.307	-3.170	0.008
28	C	28	LEU	0	0.029	0.027	2.518	-3.337	-1.253	1.641	-0.971	-2.755	-0.002
29	C	29	GLU	-1	-0.800	-0.899	3.751	-0.884	-1.109	0.041	0.285	-0.101	0.000
30	C	30	THR	0	-0.052	-0.039	6.092	-0.572	-0.572	0.000	0.000	0.000	0.000
31	C	31	SER	0	0.015	0.007	2.608	-4.986	-2.675	1.250	-1.454	-2.107	-0.018
32	C	32	VAL	0	0.024	0.018	4.723	0.073	0.176	-0.001	-0.020	-0.081	0.000
33	C	33	LYS	1	0.917	0.960	7.027	-0.171	-0.171	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.893	-0.952	7.256	-0.268	-0.268	0.000	0.000	0.000	0.000
35	C	35	ALA	0	-0.022	-0.015	7.065	0.092	0.092	0.000	0.000	0.000	0.000
36	C	36	LEU	0	-0.010	-0.005	8.970	0.094	0.094	0.000	0.000	0.000	0.000
37	C	37	ALA	0	-0.018	-0.005	11.990	0.051	0.051	0.000	0.000	0.000	0.000
38	C	38	ARG	1	0.840	0.914	6.470	0.333	0.333	0.000	0.000	0.000	0.000
39	C	39	ALA	0	0.024	0.015	13.014	0.026	0.026	0.000	0.000	0.000	0.000
40	C	40	ASN	0	-0.010	-0.009	14.819	0.023	0.023	0.000	0.000	0.000	0.000
41	C	41	ALA	0	-0.037	-0.021	16.783	0.013	0.013	0.000	0.000	0.000	0.000
42	C	42	ASP	-1	-0.770	-0.836	16.579	-0.061	-0.061	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.912	-0.973	18.585	-0.044	-0.044	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.155	-0.094	19.353	0.001	0.001	0.000	0.000	0.000	0.000
45	C	45	VAL	0	-0.007	0.017	16.246	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.860	0.892	19.607	0.050	0.050	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.016	-0.005	20.145	0.008	0.008	0.000	0.000	0.000	0.000
48	C	48	VAL	0	-0.013	-0.001	14.210	-0.008	-0.008	0.000	0.000	0.000	0.000
49	C	49	VAL	0	0.022	0.010	15.237	0.020	0.020	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.015	0.005	10.215	-0.040	-0.040	0.000	0.000	0.000	0.000
51	C	51	TYR	0	0.040	0.022	11.317	0.084	0.084	0.000	0.000	0.000	0.000
52	C	52	GLY	0	0.044	0.021	9.395	-0.166	-0.166	0.000	0.000	0.000	0.000
53	C	53	GLY	0	0.057	0.020	9.597	-0.121	-0.121	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.003	-0.003	11.357	0.071	0.071	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.902	-0.947	13.575	-0.136	-0.136	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.707	0.862	6.457	0.902	0.902	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.050	-0.030	11.917	0.001	0.001	0.000	0.000	0.000	0.000
58	C	58	PHE	0	-0.071	-0.015	10.777	-0.047	-0.047	0.000	0.000	0.000	0.000
59	C	59	SER	0	0.027	-0.006	9.422	-0.021	-0.021	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.012	-0.006	11.166	-0.044	-0.044	0.000	0.000	0.000	0.000
61	C	61	GLY	0	-0.010	0.013	11.603	-0.025	-0.025	0.000	0.000	0.000	0.000
62	C	62	GLY	0	0.037	0.006	11.179	0.183	0.183	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.769	-0.889	11.470	0.334	0.334	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.018	-0.008	13.045	-0.046	-0.046	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.116	-0.064	15.767	-0.071	-0.071	0.000	0.000	0.000	0.000
66	C	66	GLU	-1	-0.920	-0.962	10.241	0.771	0.771	0.000	0.000	0.000	0.000
67	C	67	VAL	0	-0.035	-0.016	15.130	-0.035	-0.035	0.000	0.000	0.000	0.000
68	C	68	LYS	1	0.842	0.910	17.320	-0.238	-0.238	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.061	-0.024	17.718	-0.022	-0.022	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.049	-0.002	15.625	-0.010	-0.010	0.000	0.000	0.000	0.000
71	C	71	SER	0	-0.043	-0.010	19.470	-0.028	-0.028	0.000	0.000	0.000	0.000
72	C	72	ARG	1	0.801	0.881	21.638	-0.155	-0.155	0.000	0.000	0.000	0.000
73	C	73	SER	0	0.036	0.024	22.322	0.015	0.015	0.000	0.000	0.000	0.000
74	C	74	GLU	-1	-0.798	-0.910	22.685	0.152	0.152	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.800	-0.898	18.211	0.246	0.246	0.000	0.000	0.000	0.000
76	C	76	ILE	0	-0.013	-0.012	17.990	0.046	0.046	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.793	-0.885	19.743	0.153	0.153	0.000	0.000	0.000	0.000
78	C	78	GLU	-1	-0.894	-0.938	16.515	0.306	0.306	0.000	0.000	0.000	0.000
79	C	79	TRP	0	-0.072	-0.034	13.808	0.013	0.013	0.000	0.000	0.000	0.000
80	C	80	ILE	0	-0.008	-0.014	16.103	0.022	0.022	0.000	0.000	0.000	0.000
81	C	81	ASP	-1	-0.783	-0.879	18.334	0.168	0.168	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.859	0.918	10.750	-0.805	-0.805	0.000	0.000	0.000	0.000
83	C	83	VAL	0	-0.016	-0.002	13.783	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	84	ILE	0	-0.004	-0.009	15.405	-0.038	-0.038	0.000	0.000	0.000	0.000
85	C	85	ASP	-1	-0.854	-0.928	14.733	0.140	0.140	0.000	0.000	0.000	0.000
86	C	86	LEU	0	-0.070	-0.033	10.217	-0.054	-0.054	0.000	0.000	0.000	0.000
87	C	87	TYR	0	0.006	-0.034	13.142	-0.049	-0.049	0.000	0.000	0.000	0.000
88	C	88	GLN	0	0.049	0.009	16.153	-0.044	-0.044	0.000	0.000	0.000	0.000
89	C	89	ALA	0	-0.019	0.004	13.373	-0.026	-0.026	0.000	0.000	0.000	0.000
90	C	90	VAL	0	-0.021	-0.005	13.932	-0.032	-0.032	0.000	0.000	0.000	0.000
91	C	91	LEU	0	-0.044	-0.011	16.067	-0.011	-0.011	0.000	0.000	0.000	0.000
92	C	92	ASN	0	-0.071	-0.053	18.711	-0.005	-0.005	0.000	0.000	0.000	0.000
93	C	93	VAL	0	-0.017	0.019	15.812	-0.005	-0.005	0.000	0.000	0.000	0.000
94	C	94	ASN	0	-0.060	-0.047	19.016	0.012	0.012	0.000	0.000	0.000	0.000
95	C	95	LYS	1	0.822	0.923	19.082	0.075	0.075	0.000	0.000	0.000	0.000
96	C	96	PRO	0	0.009	-0.005	21.021	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	97	THR	0	0.007	0.009	17.587	-0.010	-0.010	0.000	0.000	0.000	0.000
98	C	98	ILE	0	-0.023	-0.016	18.072	0.018	0.018	0.000	0.000	0.000	0.000
99	C	99	ALA	0	0.011	0.022	15.702	-0.030	-0.030	0.000	0.000	0.000	0.000
100	C	100	ALA	0	0.002	-0.011	15.465	0.027	0.027	0.000	0.000	0.000	0.000
101	C	101	VAL	0	-0.012	-0.028	15.148	-0.031	-0.031	0.000	0.000	0.000	0.000
102	C	102	ASP	-1	-0.741	-0.878	15.350	-0.078	-0.078	0.000	0.000	0.000	0.000
103	C	103	GLY	0	0.009	0.009	15.424	0.010	0.010	0.000	0.000	0.000	0.000
104	C	104	TYR	0	-0.024	-0.030	15.636	0.007	0.007	0.000	0.000	0.000	0.000
105	C	105	ALA	0	0.053	0.025	14.522	0.006	0.006	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.020	-0.015	15.201	-0.019	-0.019	0.000	0.000	0.000	0.000
107	C	107	GLY	0	0.046	0.030	15.557	0.052	0.052	0.000	0.000	0.000	0.000
108	C	108	MET	0	-0.019	-0.007	11.971	-0.018	-0.018	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.019	0.013	13.124	-0.024	-0.024	0.000	0.000	0.000	0.000
110	C	110	PHE	0	-0.002	-0.012	13.994	-0.063	-0.063	0.000	0.000	0.000	0.000
111	C	111	GLN	0	-0.025	-0.036	17.152	-0.015	-0.015	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.036	0.021	10.794	-0.013	-0.013	0.000	0.000	0.000	0.000
113	C	113	ALA	0	0.035	0.018	15.177	-0.039	-0.039	0.000	0.000	0.000	0.000
114	C	114	LEU	0	-0.074	-0.030	16.800	-0.021	-0.021	0.000	0.000	0.000	0.000
115	C	115	MET	0	-0.016	0.019	17.045	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	116	PHE	0	-0.020	-0.005	13.127	-0.016	-0.016	0.000	0.000	0.000	0.000
117	C	117	ASP	-1	-0.766	-0.845	19.161	-0.026	-0.026	0.000	0.000	0.000	0.000
118	C	118	GLN	0	-0.077	-0.043	21.334	0.008	0.008	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.839	0.903	19.163	-0.004	-0.004	0.000	0.000	0.000	0.000
120	C	120	LEU	0	-0.019	0.004	20.112	0.009	0.009	0.000	0.000	0.000	0.000
121	C	121	MET	0	-0.031	0.019	19.688	-0.006	-0.006	0.000	0.000	0.000	0.000
122	C	122	ALA	0	0.074	0.039	20.241	0.000	0.000	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.070	-0.080	21.871	0.011	0.011	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.015	-0.001	22.124	0.008	0.008	0.000	0.000	0.000	0.000
125	C	125	ALA	0	-0.033	-0.003	19.400	0.005	0.005	0.000	0.000	0.000	0.000
126	C	126	ASN	0	-0.065	-0.050	19.718	0.012	0.012	0.000	0.000	0.000	0.000
127	C	127	PHE	0	0.026	0.007	18.862	0.009	0.009	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.008	-0.009	19.848	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	129	MET	0	-0.002	0.034	20.045	0.029	0.029	0.000	0.000	0.000	0.000
130	C	130	PRO	0	-0.005	-0.004	20.495	-0.010	-0.010	0.000	0.000	0.000	0.000
131	C	131	GLU	-1	-0.789	-0.934	20.005	0.199	0.199	0.000	0.000	0.000	0.000
132	C	132	LEU	0	0.041	0.018	22.828	0.001	0.001	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.952	0.981	25.552	-0.096	-0.096	0.000	0.000	0.000	0.000
134	C	134	HIS	0	-0.027	-0.008	21.840	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	GLY	0	-0.008	0.009	23.387	0.011	0.011	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.046	-0.006	19.849	0.008	0.008	0.000	0.000	0.000	0.000
137	C	137	GLY	0	0.033	0.007	23.031	-0.016	-0.016	0.000	0.000	0.000	0.000
138	C	138	CYS	0	0.005	-0.002	22.816	0.014	0.014	0.000	0.000	0.000	0.000
139	C	139	SER	0	0.008	0.007	24.485	-0.006	-0.006	0.000	0.000	0.000	0.000
140	C	140	VAL	0	0.059	0.026	19.926	-0.012	-0.012	0.000	0.000	0.000	0.000
141	C	141	GLY	0	0.049	0.016	21.899	-0.009	-0.009	0.000	0.000	0.000	0.000
142	C	142	ALA	0	0.004	-0.008	22.639	-0.015	-0.015	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.005	0.009	25.404	-0.012	-0.012	0.000	0.000	0.000	0.000
144	C	144	ILE	0	0.020	0.012	20.017	-0.011	-0.011	0.000	0.000	0.000	0.000
145	C	145	LEU	0	0.000	0.001	24.266	-0.013	-0.013	0.000	0.000	0.000	0.000
146	C	146	GLY	0	-0.006	0.007	25.763	-0.009	-0.009	0.000	0.000	0.000	0.000
147	C	147	PHE	0	-0.031	-0.014	26.153	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	148	THR	0	-0.031	-0.016	23.785	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	149	HIS	1	0.787	0.866	25.106	-0.038	-0.038	0.000	0.000	0.000	0.000
150	C	150	GLY	0	0.061	0.054	29.388	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	151	PHE	0	0.016	-0.010	31.311	0.004	0.004	0.000	0.000	0.000	0.000
152	C	152	SER	0	0.054	0.017	32.962	0.004	0.004	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.035	0.022	29.315	0.001	0.001	0.000	0.000	0.000	0.000
154	C	154	MET	0	-0.058	0.000	27.830	0.006	0.006	0.000	0.000	0.000	0.000
155	C	155	GLN	0	0.018	-0.007	29.303	0.002	0.002	0.000	0.000	0.000	0.000
156	C	156	GLU	-1	-0.830	-0.873	31.630	0.043	0.043	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.017	-0.006	25.434	0.004	0.004	0.000	0.000	0.000	0.000
158	C	158	ILE	0	-0.012	-0.013	25.118	0.007	0.007	0.000	0.000	0.000	0.000
159	C	159	TYR	0	-0.022	-0.020	27.627	0.005	0.005	0.000	0.000	0.000	0.000
160	C	160	GLN	0	-0.045	-0.014	30.278	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	161	CYS	0	-0.122	-0.030	26.291	0.005	0.005	0.000	0.000	0.000	0.000
162	C	162	GLN	0	0.014	0.020	26.790	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	163	SER	0	-0.043	-0.023	24.061	0.011	0.011	0.000	0.000	0.000	0.000
164	C	164	LEU	0	-0.029	-0.011	24.062	-0.008	-0.008	0.000	0.000	0.000	0.000
165	C	165	ASP	-1	-0.767	-0.881	23.992	0.016	0.016	0.000	0.000	0.000	0.000
166	C	166	ALA	0	0.084	0.019	25.073	0.001	0.001	0.000	0.000	0.000	0.000
167	C	167	PRO	0	0.001	-0.008	26.263	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	ARG	1	0.901	0.952	27.991	-0.037	-0.037	0.000	0.000	0.000	0.000
169	C	169	CYS	0	-0.020	-0.009	24.525	0.005	0.005	0.000	0.000	0.000	0.000
170	C	170	VAL	0	-0.033	-0.013	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	171	ASP	-1	-0.980	-0.978	29.307	0.018	0.018	0.000	0.000	0.000	0.000
172	C	172	TYR	0	-0.043	-0.057	27.995	0.003	0.003	0.000	0.000	0.000	0.000
173	C	173	ARG	1	0.930	0.968	29.036	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.033	-0.014	23.735	0.002	0.002	0.000	0.000	0.000	0.000
175	C	175	VAL	0	-0.016	-0.012	22.143	-0.003	-0.003	0.000	0.000	0.000	0.000
176	C	176	ASN	0	-0.029	-0.016	24.520	0.002	0.002	0.000	0.000	0.000	0.000
177	C	177	GLN	0	0.018	-0.003	25.058	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	178	VAL	0	0.007	0.015	24.516	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	179	VAL	0	-0.039	-0.004	23.204	0.001	0.001	0.000	0.000	0.000	0.000
180	C	180	GLU	-1	-0.803	-0.874	24.340	-0.040	-0.040	0.000	0.000	0.000	0.000
181	C	181	SER	0	0.061	0.001	20.065	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.070	-0.031	20.351	-0.014	-0.014	0.000	0.000	0.000	0.000
183	C	183	ALA	0	0.013	0.008	22.147	-0.004	-0.004	0.000	0.000	0.000	0.000
184	C	184	LEU	0	-0.024	-0.006	17.893	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	LEU	0	0.028	0.013	15.101	0.001	0.001	0.000	0.000	0.000	0.000
186	C	186	ASP	-1	-0.828	-0.919	18.611	-0.105	-0.105	0.000	0.000	0.000	0.000
187	C	187	ALA	0	-0.034	0.006	21.718	0.008	0.008	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.025	-0.007	18.960	0.009	0.009	0.000	0.000	0.000	0.000
189	C	189	ILE	0	0.047	0.021	17.535	0.005	0.005	0.000	0.000	0.000	0.000
190	C	190	THR	0	-0.058	-0.034	20.820	0.011	0.011	0.000	0.000	0.000	0.000
191	C	191	GLN	0	-0.035	-0.028	23.559	0.011	0.011	0.000	0.000	0.000	0.000
192	C	192	ALA	0	0.011	0.006	20.532	0.006	0.006	0.000	0.000	0.000	0.000
193	C	193	HIS	1	0.828	0.887	22.582	0.081	0.081	0.000	0.000	0.000	0.000
194	C	194	VAL	0	-0.024	0.002	25.070	0.006	0.006	0.000	0.000	0.000	0.000
195	C	195	MET	0	-0.010	0.001	24.815	0.004	0.004	0.000	0.000	0.000	0.000
196	C	196	ALA	0	0.009	0.022	23.686	0.004	0.004	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.080	-0.044	25.607	0.005	0.005	0.000	0.000	0.000	0.000
198	C	198	TYR	0	-0.016	-0.001	28.885	0.004	0.004	0.000	0.000	0.000	0.000
199	C	199	PRO	0	0.013	-0.001	29.319	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	200	ALA	0	0.058	0.020	27.209	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.013	0.011	28.776	0.002	0.002	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.045	0.010	31.006	0.002	0.002	0.000	0.000	0.000	0.000
203	C	203	PHE	0	0.032	0.031	24.323	0.003	0.003	0.000	0.000	0.000	0.000
204	C	204	ILE	0	0.020	0.014	25.336	0.002	0.002	0.000	0.000	0.000	0.000
205	C	205	ASN	0	-0.033	-0.027	27.545	0.003	0.003	0.000	0.000	0.000	0.000
206	C	206	THR	0	-0.019	-0.014	30.596	0.004	0.004	0.000	0.000	0.000	0.000
207	C	207	LYS	1	0.855	0.926	20.688	0.048	0.048	0.000	0.000	0.000	0.000
208	C	208	ARG	1	0.954	0.980	25.343	0.006	0.006	0.000	0.000	0.000	0.000
209	C	209	ALA	0	-0.042	-0.022	27.587	0.005	0.005	0.000	0.000	0.000	0.000
210	C	210	VAL	0	-0.007	-0.010	27.356	0.004	0.004	0.000	0.000	0.000	0.000
211	C	211	ASN	0	0.009	-0.008	22.542	0.007	0.007	0.000	0.000	0.000	0.000
212	C	212	LYS	1	0.937	0.995	25.852	-0.012	-0.012	0.000	0.000	0.000	0.000
213	C	213	PRO	0	-0.002	-0.011	27.717	0.006	0.006	0.000	0.000	0.000	0.000
214	C	214	PHE	0	0.059	0.037	22.259	0.007	0.007	0.000	0.000	0.000	0.000
215	C	215	ILE	0	0.024	0.009	22.371	0.010	0.010	0.000	0.000	0.000	0.000
216	C	216	HIS	0	-0.082	-0.051	24.360	0.005	0.005	0.000	0.000	0.000	0.000
217	C	217	LEU	0	0.027	0.028	25.383	0.005	0.005	0.000	0.000	0.000	0.000
218	C	218	LEU	0	-0.012	-0.005	19.940	0.010	0.010	0.000	0.000	0.000	0.000
219	C	219	GLU	-1	-0.783	-0.876	22.753	0.110	0.110	0.000	0.000	0.000	0.000
220	C	220	GLN	0	-0.018	-0.014	24.921	0.005	0.005	0.000	0.000	0.000	0.000
221	C	221	THR	0	-0.040	-0.026	23.924	0.003	0.003	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.720	0.839	18.941	-0.129	-0.129	0.000	0.000	0.000	0.000
223	C	223	ASP	-1	-0.906	-0.956	23.753	0.105	0.105	0.000	0.000	0.000	0.000
224	C	224	ALA	0	-0.059	-0.031	27.101	0.001	0.001	0.000	0.000	0.000	0.000
225	C	225	SER	0	-0.026	-0.027	24.152	0.001	0.001	0.000	0.000	0.000	0.000
226	C	226	LYS	1	0.849	0.926	22.452	-0.152	-0.152	0.000	0.000	0.000	0.000
227	C	227	ALA	0	-0.013	0.000	25.840	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	228	VAL	0	0.010	-0.004	28.038	-0.005	-0.005	0.000	0.000	0.000	0.000
229	C	229	HIS	0	0.032	0.007	24.286	-0.006	-0.006	0.000	0.000	0.000	0.000
230	C	230	LYS	1	0.857	0.918	27.200	-0.124	-0.124	0.000	0.000	0.000	0.000
231	C	231	ALA	0	0.002	-0.003	29.159	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	232	ALA	0	-0.028	-0.007	28.645	-0.005	-0.005	0.000	0.000	0.000	0.000
233	C	233	PHE	0	0.003	-0.012	24.282	-0.006	-0.006	0.000	0.000	0.000	0.000
234	C	234	GLN	0	-0.035	-0.010	29.487	-0.004	-0.004	0.000	0.000	0.000	0.000
235	C	235	ALA	0	-0.021	0.000	32.668	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	236	ARG	1	0.868	0.919	26.674	-0.123	-0.123	0.000	0.000	0.000	0.000
237	C	237	ASP	-1	-0.864	-0.924	29.095	0.108	0.108	0.000	0.000	0.000	0.000
238	C	238	ALA	0	-0.088	-0.017	32.293	-0.008	-0.008	0.000	0.000	0.000	0.000

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