FMO DATABASE

FMODB ID: 49V1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2048760.647077
FMO2-HF: Nuclear repulsion	1972449.497299
FMO2-HF: Total energy	-76311.149779
FMO2-MP2: Total energy	-76535.558092

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.
-7.076	-3.068	0.209	-1.656	-2.561	0.002

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 : 0.031 / q_NPA : 0.006

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	0.969	0.975	3.696	-4.990	-2.719	-0.002	-1.042	-1.227	0.002
4	A	4	LYS	1	0.785	0.886	2.849	-1.009	-0.084	0.185	-0.321	-0.789	0.000
5	A	5	VAL	0	0.076	0.035	3.219	-0.460	0.352	0.026	-0.293	-0.545	0.000
6	A	6	ALA	0	0.047	0.025	5.837	0.390	0.390	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.899	0.955	6.367	-0.820	-0.820	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.879	-0.939	7.814	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.009	0.001	9.940	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	ARG	1	1.004	1.006	10.638	-0.283	-0.283	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.009	0.005	12.642	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.918	0.958	11.747	0.071	0.071	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.003	0.006	15.718	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.898	-0.957	17.827	0.110	0.110	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.084	-0.035	19.300	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.046	-0.024	19.324	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.016	0.008	21.003	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.930	-0.963	23.469	0.044	0.044	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.003	-0.008	25.991	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.841	-0.940	24.514	0.079	0.079	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.002	0.008	24.440	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.818	-0.892	25.124	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.862	0.941	20.698	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.922	-0.962	20.332	0.069	0.069	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.053	-0.038	21.323	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.008	0.009	17.682	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.005	-0.031	14.360	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.894	-0.953	16.911	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.071	0.036	19.206	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.041	-0.018	13.987	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.863	0.936	14.969	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.002	0.006	16.021	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.026	0.024	13.728	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.035	-0.017	10.887	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.060	-0.027	14.421	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.021	-0.013	17.491	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.082	-0.040	12.746	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.864	-0.923	18.025	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.004	-0.018	18.721	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.033	0.006	20.167	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.018	0.016	23.027	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.001	0.017	16.610	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.047	-0.029	20.864	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.017	-0.012	22.432	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.858	-0.925	22.874	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.055	-0.036	18.393	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.891	0.958	22.632	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.012	0.018	26.017	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.015	0.012	22.201	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.081	-0.019	20.608	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.085	0.037	25.109	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.881	-0.950	28.100	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.005	-0.008	27.630	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.035	-0.015	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.890	0.915	23.805	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.007	0.003	22.639	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.075	-0.045	20.272	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.056	0.029	17.762	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.051	0.030	17.268	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.883	-0.936	16.764	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.109	-0.063	13.788	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.055	0.024	12.502	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.908	0.971	12.578	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.088	-0.052	8.704	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.023	-0.007	8.502	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.046	0.010	9.647	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.046	0.023	10.571	0.024	0.024	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.048	-0.001	10.033	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.897	0.954	12.938	0.074	0.074	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.058	0.023	15.352	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.033	-0.013	11.797	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.007	0.010	16.692	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.897	-0.959	20.175	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.020	-0.013	17.390	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.863	-0.935	19.339	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.132	-0.072	21.439	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.022	0.028	22.735	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.062	-0.021	20.615	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.015	0.015	23.869	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.967	0.990	23.985	0.033	0.033	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.923	0.980	21.214	0.025	0.025	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.009	-0.017	24.466	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.964	0.977	23.188	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.902	0.963	25.629	0.029	0.029	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.024	0.012	29.289	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.920	0.983	32.759	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.961	-0.979	35.158	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.012	0.020	38.846	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.932	0.958	41.813	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.016	0.003	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.866	-0.923	47.808	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.884	0.931	51.524	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.068	-0.030	53.256	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.025	0.032	53.298	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.005	-0.003	55.266	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.920	-0.956	53.256	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.045	-0.005	52.772	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.018	-0.033	47.552	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.030	0.019	47.383	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.010	-0.009	42.866	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.032	-0.008	44.541	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.005	-0.008	42.578	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.926	0.962	40.713	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.039	0.018	41.337	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.036	0.016	41.685	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.002	-0.008	41.766	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.824	-0.919	43.212	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.065	-0.035	42.192	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	0.014	39.860	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.072	-0.028	37.179	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.033	0.024	36.727	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.007	0.001	38.032	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.030	0.001	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.018	-0.004	38.379	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.017	-0.003	38.801	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.002	-0.004	41.034	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.030	0.008	39.523	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.005	0.008	43.429	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.955	0.973	43.273	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.026	-0.015	45.112	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.020	0.018	46.686	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.032	0.014	46.395	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.017	0.006	43.146	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.815	-0.908	41.457	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.060	-0.017	41.558	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.034	-0.010	41.706	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.042	-0.032	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.072	-0.033	37.029	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.005	-0.013	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.030	0.021	37.105	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.051	0.016	33.926	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.824	-0.917	33.441	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.830	-0.908	33.297	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.011	-0.009	35.626	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.014	-0.012	34.024	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.838	0.911	37.493	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.065	0.049	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.048	0.020	44.072	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.005	0.005	43.259	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.011	0.003	43.411	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.044	-0.042	40.428	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.053	0.016	40.398	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.018	-0.013	38.263	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.018	-0.011	40.182	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.020	43.472	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.046	0.041	44.506	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.048	-0.044	45.329	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.936	-0.971	47.224	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.852	-0.929	48.712	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.026	0.007	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.041	-0.017	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.000	-0.019	49.856	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.010	0.005	46.521	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.039	-0.016	45.892	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.898	0.935	49.595	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.037	-0.003	51.845	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.889	-0.930	52.770	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.917	0.947	53.959	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.046	-0.035	50.331	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.036	0.018	46.495	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.030	-0.014	44.302	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.033	0.024	40.096	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.887	0.937	36.538	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.005	0.001	34.926	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.838	0.899	29.557	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.015	0.007	28.974	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.077	-0.028	29.054	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.021	0.003	28.677	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.021	-0.011	28.717	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.026	-0.012	32.473	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.011	0.034	36.197	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.002	-0.014	37.767	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.925	0.967	40.135	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.011	0.003	43.047	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.061	0.026	45.839	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.033	-0.045	46.976	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.875	-0.931	48.016	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-1.028	-0.983	43.452	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.030	0.004	39.572	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.053	-0.020	37.025	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.000	0.007	35.904	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	TRP	0	0.027	-0.014	32.533	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.034	0.026	33.634	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.006	-0.025	26.246	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.012	-0.012	32.140	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.881	-0.939	32.028	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.014	0.018	34.195	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.004	-0.002	36.032	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.039	-0.032	37.878	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.060	-0.042	37.541	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.907	-0.950	39.432	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.114	-0.041	42.080	0.001	0.001	0.000	0.000	0.000	0.000

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