FMO DATABASE

FMODB ID: 4L94N

Calculation Name: 6AR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6AR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T081

Base Structure: X-ray

Registration Date: 2023-09-26

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2338851.417274
FMO2-HF: Nuclear repulsion	2254946.45689
FMO2-HF: Total energy	-83904.960384
FMO2-MP2: Total energy	-84141.949532

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:33:MET)

Summations of interaction energy for fragment #1(A:33: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.
-0.418	3.072	0.03	-1.824	-1.697	0.003

Interaction energy analysis for fragmet #1(A:33:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.017

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	35	ASP	-1	-0.749	-0.858	3.367	-3.593	-0.209	0.031	-1.820	-1.595	0.003
4	A	36	PRO	0	0.055	0.011	4.646	-0.083	0.023	-0.001	-0.004	-0.102	0.000
5	A	37	ILE	0	0.039	0.036	7.199	0.124	0.124	0.000	0.000	0.000	0.000
6	A	38	ASP	-1	-0.794	-0.877	8.003	-1.492	-1.492	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.059	-0.012	6.393	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	40	ALA	0	0.049	0.024	9.399	0.176	0.176	0.000	0.000	0.000	0.000
9	A	41	MET	0	0.002	0.002	12.386	0.140	0.140	0.000	0.000	0.000	0.000
10	A	42	ARG	1	0.897	0.936	7.564	1.951	1.951	0.000	0.000	0.000	0.000
11	A	43	GLN	0	0.001	-0.005	12.047	0.086	0.086	0.000	0.000	0.000	0.000
12	A	44	CYS	0	-0.072	-0.018	15.117	0.087	0.087	0.000	0.000	0.000	0.000
13	A	45	LEU	0	-0.006	-0.005	15.996	0.052	0.052	0.000	0.000	0.000	0.000
14	A	46	ALA	0	0.024	0.027	17.171	0.038	0.038	0.000	0.000	0.000	0.000
15	A	47	ARG	1	0.802	0.890	19.030	0.339	0.339	0.000	0.000	0.000	0.000
16	A	48	ARG	1	1.019	1.001	21.602	0.181	0.181	0.000	0.000	0.000	0.000
17	A	49	ASP	-1	-0.821	-0.884	24.447	-0.244	-0.244	0.000	0.000	0.000	0.000
18	A	50	ARG	1	0.765	0.847	21.803	0.309	0.309	0.000	0.000	0.000	0.000
19	A	51	SER	0	0.018	0.022	24.361	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	52	SER	0	0.021	0.024	25.718	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	53	THR	0	0.050	0.002	26.475	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	54	ALA	0	0.015	0.011	26.510	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	55	GLY	0	0.050	0.029	25.562	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	56	GLN	0	-0.020	-0.050	21.380	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	57	ILE	0	0.015	-0.012	21.696	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	58	GLN	0	-0.046	-0.012	22.793	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	60	MET	0	0.000	0.008	18.301	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	61	ASP	-1	-0.764	-0.838	19.445	-0.315	-0.315	0.000	0.000	0.000	0.000
29	A	62	GLU	-1	-0.728	-0.837	19.069	-0.325	-0.325	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.001	0.011	15.056	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	64	ARG	1	0.835	0.898	16.093	0.313	0.313	0.000	0.000	0.000	0.000
32	A	65	GLN	0	-0.025	-0.014	18.500	0.014	0.014	0.000	0.000	0.000	0.000
33	A	66	GLN	0	-0.016	-0.015	14.075	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	67	TRP	0	0.027	-0.005	9.493	0.083	0.083	0.000	0.000	0.000	0.000
35	A	68	GLN	0	-0.035	-0.036	15.516	0.008	0.008	0.000	0.000	0.000	0.000
36	A	69	GLY	0	0.018	0.012	17.480	0.035	0.035	0.000	0.000	0.000	0.000
37	A	70	GLU	-1	-0.815	-0.905	11.791	-0.232	-0.232	0.000	0.000	0.000	0.000
38	A	71	VAL	0	-0.078	-0.021	15.158	0.040	0.040	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.843	-0.920	18.035	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.007	0.006	15.785	0.037	0.037	0.000	0.000	0.000	0.000
41	A	74	ALA	0	0.001	0.000	14.958	0.050	0.050	0.000	0.000	0.000	0.000
42	A	75	TYR	0	0.019	0.005	16.754	0.042	0.042	0.000	0.000	0.000	0.000
43	A	76	GLN	0	-0.009	-0.020	20.437	0.041	0.041	0.000	0.000	0.000	0.000
44	A	77	ARG	1	0.828	0.873	13.136	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	78	LEU	0	0.013	0.035	19.247	0.025	0.025	0.000	0.000	0.000	0.000
46	A	79	VAL	0	-0.063	-0.040	20.932	0.014	0.014	0.000	0.000	0.000	0.000
47	A	80	LYS	1	0.861	0.933	22.118	0.003	0.003	0.000	0.000	0.000	0.000
48	A	81	THR	0	-0.025	-0.019	19.649	0.013	0.013	0.000	0.000	0.000	0.000
49	A	82	ALA	0	0.000	0.021	22.855	0.009	0.009	0.000	0.000	0.000	0.000
50	A	83	PRO	0	0.004	0.008	24.412	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.025	0.000	27.816	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	85	ASP	-1	-0.858	-0.926	29.064	0.012	0.012	0.000	0.000	0.000	0.000
53	A	86	ALA	0	0.079	0.024	25.007	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	87	ARG	1	0.908	0.981	26.170	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	88	ARG	1	0.898	0.934	27.187	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	89	GLY	0	0.018	0.019	28.381	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	90	TRP	0	0.095	0.013	19.498	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	91	GLN	0	-0.014	-0.002	25.383	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	92	GLU	-1	-0.790	-0.855	27.642	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	93	SER	0	-0.008	-0.012	24.464	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	94	GLN	0	0.077	0.041	22.258	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	95	ARG	1	0.865	0.920	25.816	0.056	0.056	0.000	0.000	0.000	0.000
63	A	96	ARG	1	0.869	0.920	28.771	0.084	0.084	0.000	0.000	0.000	0.000
64	A	97	TRP	0	0.027	0.016	21.471	0.002	0.002	0.000	0.000	0.000	0.000
65	A	98	LEU	0	-0.005	-0.007	25.586	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	99	ALA	0	-0.015	0.000	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	100	TRP	0	-0.012	-0.018	23.533	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	101	ARG	1	0.901	0.952	24.185	0.262	0.262	0.000	0.000	0.000	0.000
69	A	102	LYS	1	0.765	0.870	28.011	0.124	0.124	0.000	0.000	0.000	0.000
70	A	103	ASP	-1	-0.831	-0.909	31.446	-0.126	-0.126	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.771	-0.868	27.364	-0.219	-0.219	0.000	0.000	0.000	0.000
72	A	105	ALA	0	-0.012	0.000	29.647	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	106	HIS	0	0.034	0.023	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.013	0.013	31.524	0.003	0.003	0.000	0.000	0.000	0.000
75	A	108	VAL	0	0.007	-0.007	27.873	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	109	ARG	1	0.865	0.934	31.074	0.146	0.146	0.000	0.000	0.000	0.000
77	A	110	ALA	0	0.032	0.019	33.626	0.002	0.002	0.000	0.000	0.000	0.000
78	A	111	VAL	0	-0.051	-0.015	31.947	0.005	0.005	0.000	0.000	0.000	0.000
79	A	112	TYR	0	0.014	-0.012	26.862	0.003	0.003	0.000	0.000	0.000	0.000
80	A	113	GLU	-1	-0.892	-0.936	33.545	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	114	THR	0	-0.041	-0.010	36.861	0.007	0.007	0.000	0.000	0.000	0.000
82	A	115	THR	0	-0.074	-0.047	34.045	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	116	GLN	0	0.055	0.012	36.274	0.003	0.003	0.000	0.000	0.000	0.000
84	A	117	GLY	0	0.044	0.022	33.929	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	THR	0	-0.002	-0.011	29.527	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	119	MET	0	0.026	0.022	27.976	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	120	TYR	0	0.057	0.022	27.731	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	121	ALA	0	0.016	0.014	28.800	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	122	MET	0	0.009	-0.001	22.050	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	123	ALA	0	0.014	0.009	23.961	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	124	SER	0	-0.022	0.001	25.198	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	125	ALA	0	-0.008	-0.016	23.138	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.859	-0.935	18.955	-0.577	-0.577	0.000	0.000	0.000	0.000
94	A	127	MET	0	-0.041	-0.014	21.011	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	128	ARG	1	0.789	0.884	23.310	0.306	0.306	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.049	-0.020	15.894	0.006	0.006	0.000	0.000	0.000	0.000
97	A	130	GLN	0	0.026	0.002	15.638	-0.074	-0.074	0.000	0.000	0.000	0.000
98	A	131	PRO	0	0.033	0.018	17.663	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	132	VAL	0	-0.059	-0.018	17.997	0.028	0.028	0.000	0.000	0.000	0.000
100	A	133	ARG	1	0.841	0.905	10.026	1.318	1.318	0.000	0.000	0.000	0.000
101	A	134	GLU	-1	-0.897	-0.958	14.166	-0.512	-0.512	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.822	0.913	15.831	0.226	0.226	0.000	0.000	0.000	0.000
103	A	136	ALA	0	0.021	0.006	14.247	0.048	0.048	0.000	0.000	0.000	0.000
104	A	137	LEU	0	-0.021	-0.009	9.215	0.052	0.052	0.000	0.000	0.000	0.000
105	A	138	ALA	0	0.014	0.008	12.603	0.079	0.079	0.000	0.000	0.000	0.000
106	A	139	LEU	0	-0.048	-0.023	15.622	0.067	0.067	0.000	0.000	0.000	0.000
107	A	140	ARG	1	0.758	0.850	8.139	0.627	0.627	0.000	0.000	0.000	0.000
108	A	141	GLY	0	0.046	0.033	13.107	0.085	0.085	0.000	0.000	0.000	0.000
109	A	142	ALA	0	-0.016	0.012	13.851	0.042	0.042	0.000	0.000	0.000	0.000
110	A	143	ALA	0	-0.001	-0.013	15.994	0.038	0.038	0.000	0.000	0.000	0.000
111	A	144	ASP	-1	-0.772	-0.861	12.418	0.289	0.289	0.000	0.000	0.000	0.000
112	A	145	ARG	1	0.753	0.870	14.944	0.100	0.100	0.000	0.000	0.000	0.000
113	A	146	TYR	0	-0.025	-0.026	17.095	0.001	0.001	0.000	0.000	0.000	0.000
114	A	147	ALA	0	-0.019	0.003	16.973	0.002	0.002	0.000	0.000	0.000	0.000
115	A	148	GLN	0	-0.025	-0.008	15.043	0.040	0.040	0.000	0.000	0.000	0.000
116	A	149	PRO	0	0.031	-0.005	18.953	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	150	GLY	0	-0.010	0.004	22.090	0.002	0.002	0.000	0.000	0.000	0.000
118	A	151	GLY	0	0.040	0.024	20.842	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	152	GLY	0	0.020	0.010	21.861	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	153	LYS	1	0.907	0.941	24.358	-0.133	-0.133	0.000	0.000	0.000	0.000
121	A	154	GLY	0	0.012	0.009	25.448	0.002	0.002	0.000	0.000	0.000	0.000
122	A	155	ALA	0	-0.018	0.002	24.167	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	156	VAL	0	-0.008	0.005	25.162	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	157	HIS	1	0.825	0.911	25.740	0.064	0.064	0.000	0.000	0.000	0.000
125	A	158	ARG	1	0.909	0.947	29.742	0.024	0.024	0.000	0.000	0.000	0.000
126	A	159	VAL	0	0.091	0.050	31.406	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	160	ARG	1	0.972	0.988	30.552	0.049	0.049	0.000	0.000	0.000	0.000
128	A	161	PRO	0	0.047	0.009	32.766	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	162	CYS	0	-0.023	0.000	27.730	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	163	MET	0	0.104	0.056	32.397	0.000	0.000	0.000	0.000	0.000	0.000
131	A	164	ARG	1	0.834	0.909	33.725	0.051	0.051	0.000	0.000	0.000	0.000
132	A	165	ASP	-1	-0.818	-0.906	27.687	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	166	ALA	0	0.032	0.024	30.769	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	167	ALA	0	0.007	0.008	25.579	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.860	-0.946	28.602	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	170	HIS	0	-0.021	-0.009	28.665	0.007	0.007	0.000	0.000	0.000	0.000
137	A	171	ALA	0	0.013	0.006	26.578	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	172	LEU	0	0.009	-0.005	28.452	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	173	PHE	0	0.006	0.006	31.313	0.002	0.002	0.000	0.000	0.000	0.000
140	A	174	ASP	-1	-0.768	-0.879	29.823	-0.170	-0.170	0.000	0.000	0.000	0.000
141	A	175	MET	0	-0.057	-0.004	29.345	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	176	ASN	0	0.000	-0.019	30.907	0.001	0.001	0.000	0.000	0.000	0.000
143	A	177	ARG	1	0.835	0.912	31.541	0.165	0.165	0.000	0.000	0.000	0.000
144	A	178	TYR	0	-0.028	-0.031	30.491	0.001	0.001	0.000	0.000	0.000	0.000
145	A	179	TYR	0	0.011	0.014	33.412	0.001	0.001	0.000	0.000	0.000	0.000
146	A	180	GLU	-1	-0.758	-0.859	34.819	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	181	LYS	1	0.819	0.932	33.539	0.179	0.179	0.000	0.000	0.000	0.000
148	A	182	LEU	0	0.000	-0.012	32.953	0.001	0.001	0.000	0.000	0.000	0.000
149	A	183	ARG	1	0.837	0.888	36.401	0.112	0.112	0.000	0.000	0.000	0.000
150	A	184	ALA	0	-0.015	-0.008	39.300	0.005	0.005	0.000	0.000	0.000	0.000
151	A	185	ARG	1	0.886	0.933	36.313	0.152	0.152	0.000	0.000	0.000	0.000
152	A	186	MET	0	-0.031	-0.002	37.238	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	187	PRO	0	0.070	0.035	40.178	0.006	0.006	0.000	0.000	0.000	0.000
154	A	188	ALA	0	-0.025	-0.020	42.989	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	189	ASP	-1	-0.882	-0.936	44.488	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	190	SER	0	0.030	0.012	39.626	0.001	0.001	0.000	0.000	0.000	0.000
157	A	191	ARG	1	0.897	0.967	39.756	0.101	0.101	0.000	0.000	0.000	0.000
158	A	192	GLN	0	0.050	0.013	39.943	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	193	THR	0	-0.028	-0.024	36.340	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	194	LEU	0	0.020	0.022	34.271	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	195	VAL	0	-0.034	-0.021	35.761	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	196	ALA	0	-0.029	-0.013	37.116	0.001	0.001	0.000	0.000	0.000	0.000
163	A	197	ALA	0	0.069	0.031	31.758	0.000	0.000	0.000	0.000	0.000	0.000
164	A	198	GLN	0	0.008	0.008	31.242	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	199	ARG	1	0.966	0.996	33.193	0.104	0.104	0.000	0.000	0.000	0.000
166	A	200	GLU	-1	-0.869	-0.932	32.196	-0.120	-0.120	0.000	0.000	0.000	0.000
167	A	201	TRP	0	0.037	0.005	25.555	0.009	0.009	0.000	0.000	0.000	0.000
168	A	202	ALA	0	0.001	0.007	29.290	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	203	ALA	0	0.021	0.009	31.156	0.004	0.004	0.000	0.000	0.000	0.000
170	A	204	PHE	0	-0.023	-0.020	22.403	0.006	0.006	0.000	0.000	0.000	0.000
171	A	205	SER	0	0.029	0.014	26.750	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	206	ASP	-1	-0.928	-0.961	27.830	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	207	ALA	0	-0.057	-0.040	28.649	0.010	0.010	0.000	0.000	0.000	0.000
174	A	208	MET	0	0.008	0.008	20.803	0.012	0.012	0.000	0.000	0.000	0.000
175	A	209	THR	0	-0.016	-0.002	25.281	0.007	0.007	0.000	0.000	0.000	0.000
176	A	210	PRO	0	-0.069	-0.043	26.911	0.006	0.006	0.000	0.000	0.000	0.000
177	A	211	LEU	0	-0.036	-0.009	24.058	0.017	0.017	0.000	0.000	0.000	0.000
178	A	212	VAL	0	-0.006	0.024	20.461	0.007	0.007	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.035	-0.045	19.754	0.008	0.008	0.000	0.000	0.000	0.000
180	A	214	GLU	-1	-0.846	-0.930	22.431	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	215	GLY	0	0.033	0.022	20.600	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	216	GLU	-1	-0.680	-0.796	17.571	-0.157	-0.157	0.000	0.000	0.000	0.000
183	A	217	ARG	1	0.792	0.885	20.066	0.089	0.089	0.000	0.000	0.000	0.000
184	A	218	VAL	0	0.017	0.004	22.905	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	219	ASP	-1	-0.884	-0.938	17.918	-0.354	-0.354	0.000	0.000	0.000	0.000
186	A	220	LEU	0	-0.057	-0.030	20.658	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	221	ILE	0	-0.017	-0.007	22.436	0.000	0.000	0.000	0.000	0.000	0.000
188	A	222	GLY	0	0.034	0.017	22.640	0.002	0.002	0.000	0.000	0.000	0.000
189	A	223	ALA	0	0.048	0.021	20.416	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	224	ARG	1	0.772	0.869	22.188	0.212	0.212	0.000	0.000	0.000	0.000
191	A	225	VAL	0	-0.012	-0.009	25.729	0.009	0.009	0.000	0.000	0.000	0.000
192	A	226	ALA	0	-0.001	0.000	22.888	0.008	0.008	0.000	0.000	0.000	0.000
193	A	227	THR	0	-0.052	-0.032	24.204	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	228	LEU	0	0.011	0.003	26.101	0.010	0.010	0.000	0.000	0.000	0.000
195	A	229	LYS	1	0.857	0.920	27.203	0.250	0.250	0.000	0.000	0.000	0.000
196	A	230	ARG	1	0.999	1.013	22.373	0.370	0.370	0.000	0.000	0.000	0.000
197	A	231	PHE	0	0.038	0.016	28.184	0.010	0.010	0.000	0.000	0.000	0.000
198	A	232	SER	0	-0.015	-0.006	31.301	0.014	0.014	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.887	-0.944	29.984	-0.204	-0.204	0.000	0.000	0.000	0.000
200	A	234	THR	0	-0.067	-0.028	30.548	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	235	VAL	0	-0.031	-0.011	33.017	0.005	0.005	0.000	0.000	0.000	0.000
202	A	236	ASN	0	-0.037	-0.017	36.139	0.007	0.007	0.000	0.000	0.000	0.000
203	A	237	ASN	0	-0.026	-0.010	39.408	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:33:MET)