FMO DATABASE

FMODB ID: 52V1Z

Calculation Name: 3K1R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K1R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6N9

Base Structure: X-ray

Registration Date: 2023-09-19

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2050815.084196
FMO2-HF: Nuclear repulsion	1974503.199099
FMO2-HF: Total energy	-76311.885096
FMO2-MP2: Total energy	-76536.392761

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.
-6.426	-2.447	0.262	-1.601	-2.639	0.001

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 : 0.023 / q_NPA : -0.004

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	ARG	1	0.973	0.978	3.671	-4.591	-2.315	0.000	-1.014	-1.261	0.001
4	A	4	LYS	1	0.774	0.871	2.765	-1.186	-0.265	0.245	-0.317	-0.849	0.000
5	A	5	VAL	0	0.062	0.024	3.341	-0.394	0.388	0.017	-0.270	-0.529	0.000
6	A	6	ALA	0	0.051	0.028	5.929	0.385	0.385	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.895	0.957	6.740	-0.704	-0.704	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.846	-0.916	7.693	0.150	0.150	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.006	0.002	10.024	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	ARG	1	1.015	1.008	11.080	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.003	0.000	13.203	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.912	0.957	11.475	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.002	0.005	15.793	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.874	-0.945	17.834	0.121	0.121	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.095	-0.036	19.314	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.044	-0.025	19.562	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.008	0.009	21.203	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.916	-0.953	23.477	0.057	0.057	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.008	-0.014	25.992	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.793	-0.916	24.236	0.085	0.085	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.015	0.015	24.377	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.812	-0.884	25.033	0.032	0.032	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.807	0.910	20.557	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.924	-0.964	20.275	0.071	0.071	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.067	-0.046	21.293	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.009	0.009	17.632	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.001	-0.028	14.473	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.833	-0.883	16.900	0.019	0.019	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.070	0.031	19.231	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.043	-0.016	14.023	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.784	0.868	14.984	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.025	0.013	16.045	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.025	0.028	13.673	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.032	-0.015	10.501	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.051	-0.027	14.478	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.025	-0.020	17.569	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.099	-0.048	12.664	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.851	-0.913	18.081	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.003	-0.020	18.314	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.021	0.006	20.175	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.007	0.003	23.282	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.001	0.020	16.607	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.042	-0.030	20.767	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.017	-0.010	22.397	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.863	-0.928	22.779	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.046	-0.031	18.249	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.891	0.961	22.580	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.014	0.017	25.955	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.015	0.013	22.162	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.066	-0.012	20.444	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.039	0.019	25.020	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.780	-0.877	28.020	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.001	-0.011	27.721	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.084	-0.057	26.703	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.842	0.885	23.904	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.013	-0.002	22.720	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.061	-0.036	20.333	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.030	0.023	18.212	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.067	0.034	17.202	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.815	-0.865	16.951	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.094	-0.050	13.877	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.057	0.022	12.561	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.867	0.939	12.504	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.081	-0.048	8.805	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.031	-0.007	8.534	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.036	0.015	9.598	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.043	0.030	10.428	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.059	-0.001	9.565	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.898	0.955	12.768	0.072	0.072	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.057	0.026	15.199	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.054	-0.031	11.225	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.005	0.001	16.460	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.877	-0.953	19.944	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.027	-0.012	17.241	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.845	-0.905	19.005	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.137	-0.076	21.346	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	0.032	22.480	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.037	-0.016	20.599	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.011	0.015	23.802	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.952	0.974	23.349	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.847	0.901	21.170	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.003	-0.016	24.529	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.966	0.975	22.947	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.897	0.961	25.982	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.032	0.016	29.302	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.859	0.939	32.781	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.861	-0.911	35.190	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.000	0.005	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.923	0.956	41.850	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.015	0.006	44.891	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.852	-0.925	47.857	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.870	0.924	51.441	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.074	-0.033	53.314	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.024	0.034	52.873	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.000	-0.006	55.331	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.921	-0.958	53.525	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.036	-0.002	52.858	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.020	-0.031	47.616	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.029	0.018	47.462	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.009	-0.010	43.009	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.026	-0.005	44.638	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.006	-0.015	42.597	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.937	0.972	40.639	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.040	0.017	41.422	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.024	0.008	41.762	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.001	-0.008	41.922	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.802	-0.908	43.275	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.057	-0.028	42.233	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.009	0.010	39.939	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.076	-0.030	37.269	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.031	0.021	36.802	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.013	0.007	38.102	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.030	0.002	33.497	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.012	-0.003	38.472	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.014	-0.006	38.874	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.005	-0.007	41.023	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.027	0.026	39.579	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.003	0.006	43.394	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.953	0.975	43.206	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.033	-0.023	44.909	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.022	0.019	46.608	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.032	0.005	46.374	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.020	0.010	43.249	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.807	-0.901	41.423	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.064	-0.021	41.496	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.020	-0.001	41.711	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.012	-0.006	38.244	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.057	-0.025	37.100	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.019	-0.032	32.138	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.023	0.016	37.054	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.057	0.020	33.959	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.804	-0.901	33.533	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.819	-0.896	33.056	0.016	0.016	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.003	-0.006	35.697	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.009	-0.009	34.060	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.810	0.901	37.532	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.077	0.052	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.064	0.030	44.104	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.008	0.007	43.264	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.003	0.002	43.414	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.042	-0.042	40.550	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.048	0.012	40.649	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.012	-0.004	38.373	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.025	-0.017	40.218	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.040	0.006	43.509	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.013	-0.003	44.562	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.042	-0.040	45.516	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.881	-0.941	47.296	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.816	-0.880	48.678	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.008	0.000	44.309	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.035	-0.015	47.464	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.046	-0.048	49.921	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.007	0.008	46.555	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.032	-0.009	45.910	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.902	0.940	49.645	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.042	-0.015	51.818	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.862	-0.927	52.691	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.907	0.960	54.001	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.045	-0.028	50.617	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.026	0.010	46.569	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.079	-0.033	43.859	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.056	0.030	40.335	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.838	0.896	37.001	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.001	-0.002	34.986	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.830	0.891	29.667	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.043	-0.014	29.151	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.067	-0.025	29.129	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.030	0.009	28.778	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.030	-0.013	28.773	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.034	-0.020	32.417	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.011	0.032	36.137	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.012	-0.020	37.760	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.814	0.886	40.040	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.072	-0.047	42.951	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.065	0.033	45.752	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.045	-0.003	46.878	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.909	-0.949	47.919	0.014	0.014	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.915	-0.904	43.372	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.029	0.024	39.405	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.038	-0.017	37.125	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.007	0.006	35.806	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	TRP	0	0.028	-0.014	32.410	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.002	-0.001	33.550	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.018	-0.042	26.169	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.002	-0.003	32.063	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.878	-0.946	31.679	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.030	-0.007	34.220	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.023	0.009	35.974	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.028	-0.028	37.810	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.046	-0.031	37.526	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.859	-0.907	39.019	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.126	-0.043	42.025	0.000	0.000	0.000	0.000	0.000	0.000

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