FMO DATABASE

FMODB ID: V5831

Calculation Name: 4P4H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P4H

Chain ID: A

ChEMBL ID:

UniProt ID: O95786

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	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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2222404.046253
FMO2-HF: Nuclear repulsion	2144030.024024
FMO2-HF: Total energy	-78374.022229
FMO2-MP2: Total energy	-78600.755422

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.
-7.491	-12.549	18.634	-4.71	-8.866	0.004

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 : 0.062 / q_NPA : 0.055

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	THR	0	0.058	-0.008	2.229	-3.959	-10.890	18.144	-5.140	-6.073	0.008
4	A	4	GLU	-1	-0.913	-0.942	2.752	-3.766	-3.020	0.485	0.716	-1.946	-0.003
5	A	5	GLN	0	0.041	0.023	3.700	0.484	1.487	0.006	-0.281	-0.728	-0.001
6	A	6	ARG	1	0.889	0.950	5.365	-0.556	-0.432	-0.001	-0.005	-0.119	0.000
7	A	7	ARG	1	0.858	0.931	6.359	-1.284	-1.284	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.001	-0.011	7.355	0.182	0.182	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.000	0.002	9.175	0.096	0.096	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.022	-0.028	11.090	0.171	0.171	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.037	-0.008	12.691	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.010	0.007	12.624	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.014	0.013	15.767	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.859	-0.935	17.222	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.057	-0.045	18.432	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.039	0.043	14.894	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.856	0.915	19.535	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.725	0.864	22.467	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.016	-0.016	22.110	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.008	0.001	19.364	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.754	-0.834	23.096	0.034	0.034	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.022	-0.016	22.121	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.064	-0.070	23.719	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.041	-0.039	25.907	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.002	0.001	18.962	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.003	-0.016	21.161	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.038	-0.004	22.855	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.022	0.009	21.046	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.030	0.006	15.107	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.005	0.008	19.408	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.060	-0.035	17.697	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.004	0.028	13.088	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.026	-0.022	17.390	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.778	0.864	20.421	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.884	-0.953	23.661	0.064	0.064	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.871	-0.925	25.841	0.095	0.095	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.778	-0.875	21.027	0.147	0.147	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.022	0.014	24.058	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.035	0.015	25.731	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.047	-0.029	26.278	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.030	-0.009	22.124	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.016	-0.001	26.617	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.032	-0.005	29.639	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.755	-0.861	28.099	0.050	0.050	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.772	0.891	29.380	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.025	-0.024	30.842	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.101	-0.050	33.467	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.755	0.851	31.062	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.040	0.045	31.835	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.031	-0.002	28.196	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.038	0.023	25.755	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.013	0.015	25.479	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.038	0.023	25.794	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.046	0.012	22.248	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.047	-0.040	21.102	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.029	-0.007	21.276	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.031	0.004	17.536	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.015	0.005	15.299	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.769	0.881	16.604	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.041	-0.009	16.798	0.037	0.037	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.001	0.015	13.481	0.032	0.032	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.046	-0.021	11.678	0.062	0.062	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.859	-0.903	12.121	0.377	0.377	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.001	0.011	13.627	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.078	-0.034	8.296	0.067	0.067	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.918	-0.956	11.034	0.294	0.294	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.896	-0.966	7.952	0.840	0.840	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.028	-0.015	8.434	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.038	0.013	7.154	-0.314	-0.314	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.014	-0.007	6.860	-0.168	-0.168	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.734	0.817	9.007	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.090	0.030	10.455	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.020	-0.034	12.074	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.027	-0.013	9.748	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.785	-0.884	13.653	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.000	0.006	16.105	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.043	-0.025	15.668	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.919	-0.947	18.181	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.051	-0.033	19.550	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.044	-0.014	21.744	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.021	0.021	23.264	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.040	-0.034	20.636	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.057	0.032	20.425	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.022	0.021	20.559	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.021	-0.035	17.835	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.055	-0.044	13.878	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.859	-0.935	15.043	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.032	0.014	15.685	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.022	-0.014	11.060	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.776	-0.837	10.567	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.087	-0.069	11.023	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.032	-0.022	6.927	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.811	-0.877	12.804	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.065	0.013	14.519	0.025	0.025	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.783	0.874	19.003	0.101	0.101	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.805	0.886	21.496	0.046	0.046	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.054	0.033	20.044	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.837	-0.898	23.078	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.931	0.964	24.805	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.029	0.031	26.439	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.782	-0.877	27.354	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.903	-0.923	29.198	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.013	-0.031	31.718	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.886	0.919	27.867	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.043	-0.024	31.715	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.019	0.030	34.364	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.054	0.022	34.887	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.865	0.920	31.658	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.799	0.897	36.773	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.019	0.016	40.409	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.012	0.017	38.386	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.003	-0.011	41.490	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.801	-0.879	45.222	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.017	-0.001	39.654	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.793	0.879	43.697	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.053	-0.035	44.986	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.731	0.866	47.294	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.019	0.002	42.463	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.012	0.012	45.844	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.034	-0.015	42.373	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.006	-0.030	42.848	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.893	-0.942	44.355	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.010	0.008	41.278	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.007	-0.001	38.303	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.011	-0.027	38.350	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.872	-0.900	38.841	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.010	-0.007	35.916	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.021	-0.023	34.524	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.837	-0.897	31.778	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.090	-0.034	30.161	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.033	0.006	29.849	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.037	0.034	25.212	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.027	0.000	28.983	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.055	0.026	30.334	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.717	-0.863	30.075	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.013	-0.005	33.292	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.924	-0.957	35.657	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.801	-0.871	33.202	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.007	-0.002	35.468	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.042	0.027	39.005	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.032	0.016	40.906	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.003	0.009	40.172	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.081	-0.040	42.607	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.068	-0.020	45.217	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.045	-0.035	45.052	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.884	0.939	44.424	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.038	0.041	47.789	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.008	-0.014	46.634	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.016	0.022	45.621	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.028	0.007	44.205	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.045	0.012	42.147	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.017	0.001	40.879	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.822	-0.898	40.326	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.802	0.897	33.759	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.013	0.005	36.304	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.006	-0.004	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.851	-0.911	32.859	0.014	0.014	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.012	-0.001	31.582	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.035	0.017	30.753	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.064	-0.031	31.039	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.724	0.861	27.336	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.006	-0.008	26.427	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.798	-0.904	22.690	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.810	0.894	24.170	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.795	-0.894	24.305	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.006	-0.010	27.219	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.078	0.028	29.092	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.013	-0.003	31.443	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.961	0.992	34.225	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.019	-0.037	33.627	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.027	0.024	36.064	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.773	0.883	37.913	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.026	-0.016	38.209	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.034	0.015	40.016	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.073	-0.047	41.182	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.837	-0.896	43.934	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.718	0.868	43.978	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.786	-0.876	46.280	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.948	0.969	47.968	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.042	0.016	45.930	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.894	0.948	49.300	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.042	0.013	41.783	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.035	-0.017	44.714	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.900	-0.938	44.723	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.050	-0.016	44.563	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.100	-0.045	35.578	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.003	-0.006	41.005	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.029	-0.008	36.136	-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)