FMO DATABASE

FMODB ID: YZ652

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2216907.906434
FMO2-HF: Nuclear repulsion	2138534.619075
FMO2-HF: Total energy	-78373.287359
FMO2-MP2: Total energy	-78599.937151

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.
-8.767	-12.659	18.919	-5.226	-9.801	-0.009

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 : 0.014 / q_NPA : 0.035

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	0.048	-0.012	2.242	-4.300	-9.645	16.814	-5.154	-6.315	-0.001
4	A	4	GLU	-1	-0.950	-0.994	2.177	-4.413	-3.781	2.099	0.111	-2.843	-0.007
5	A	5	GLN	0	0.069	0.041	3.890	0.517	1.338	0.006	-0.183	-0.643	-0.001
6	A	6	ARG	1	0.898	0.962	5.653	-0.596	-0.596	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.927	0.963	6.138	-1.614	-1.614	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.005	0.016	7.291	0.151	0.151	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.011	-0.014	9.418	0.087	0.087	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.044	-0.037	11.253	0.182	0.182	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.057	-0.007	12.746	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.007	0.000	12.656	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.053	0.024	16.081	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.902	-0.949	17.393	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.072	-0.064	18.520	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.023	0.026	14.917	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.886	0.944	19.564	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.786	0.897	22.493	0.050	0.050	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.043	-0.021	21.933	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.004	-0.009	19.503	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.763	-0.833	23.207	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.007	-0.011	22.519	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.058	-0.062	23.881	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.055	-0.050	26.031	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.024	0.012	18.993	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.004	-0.019	21.654	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.032	0.002	23.392	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.018	0.004	21.358	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.046	0.002	15.859	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.004	0.003	19.940	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.032	-0.022	18.166	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.010	0.030	13.525	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.028	-0.012	17.974	0.025	0.025	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.792	0.876	20.809	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.874	-0.946	23.669	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.898	-0.945	25.963	0.109	0.109	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.779	-0.888	21.255	0.160	0.160	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.033	0.020	24.251	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.046	0.024	25.946	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.052	-0.032	26.543	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.032	-0.018	22.310	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.009	-0.010	26.786	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.032	-0.006	29.706	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.758	-0.867	28.003	0.053	0.053	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.776	0.905	29.347	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.037	-0.025	30.881	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.090	-0.037	33.574	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.807	0.876	30.819	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.016	0.029	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.042	-0.002	28.616	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.012	0.018	26.149	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.013	0.012	25.765	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.036	0.027	26.262	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.041	0.022	22.348	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.080	-0.060	21.447	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.031	-0.003	21.471	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.004	-0.008	17.346	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.029	0.001	16.007	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.760	0.893	16.727	-0.168	-0.168	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.050	-0.007	16.875	0.043	0.043	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.006	0.032	13.385	0.031	0.031	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.034	-0.019	11.466	0.067	0.067	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.840	-0.904	12.171	0.433	0.433	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.015	0.008	13.512	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.036	-0.021	9.329	0.135	0.135	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.965	-0.973	11.045	0.305	0.305	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.905	-0.962	8.155	0.773	0.773	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.032	-0.026	8.440	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.044	0.016	7.335	-0.297	-0.297	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.009	-0.008	7.043	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.735	0.821	9.305	0.289	0.289	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.086	0.029	10.677	0.040	0.040	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.021	-0.023	12.542	0.037	0.037	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.022	-0.015	10.199	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.786	-0.892	14.026	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	0.004	16.160	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.026	-0.026	15.976	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.927	-0.955	18.068	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.052	-0.032	19.627	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.051	-0.023	21.794	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.021	0.025	23.122	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.008	-0.010	21.013	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.071	0.028	20.316	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.057	0.029	20.142	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.009	-0.025	17.768	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.102	-0.042	14.302	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.907	-0.963	15.418	-0.130	-0.130	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.025	0.020	16.357	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.022	-0.027	11.388	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.782	-0.841	10.975	-0.410	-0.410	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.064	-0.049	11.255	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.038	-0.023	7.122	0.037	0.037	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.804	-0.872	12.909	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.080	0.018	14.835	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.796	0.878	19.075	0.132	0.132	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.802	0.886	21.753	0.090	0.090	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.059	0.029	20.256	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.839	-0.897	23.229	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.921	0.965	24.972	0.051	0.051	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.025	0.015	26.531	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.815	-0.878	27.583	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.903	-0.935	29.467	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.014	-0.027	32.176	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.854	0.910	28.240	0.030	0.030	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.026	31.966	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.020	0.014	34.766	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.061	0.021	35.272	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.925	0.966	32.423	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.840	0.909	36.789	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.013	0.017	40.579	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.012	0.015	38.681	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.011	-0.014	41.771	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.807	-0.895	45.375	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.001	-0.002	40.171	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.791	0.881	44.071	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.045	-0.034	45.142	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.795	0.890	47.852	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.004	0.022	42.937	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.023	0.011	46.344	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.012	0.000	42.352	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.008	-0.034	43.304	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.932	-0.945	45.032	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.023	0.005	41.237	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.023	-0.012	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.007	-0.010	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.874	-0.911	38.811	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.021	0.008	35.870	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.034	-0.033	34.668	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.872	-0.927	31.860	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.093	-0.024	30.222	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.023	0.013	29.760	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.050	0.035	25.570	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.038	0.007	29.430	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.066	0.028	30.161	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.772	-0.892	29.987	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.047	-0.023	33.270	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.926	-0.961	35.891	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.822	-0.896	33.624	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.009	0.004	36.025	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.044	0.030	39.524	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.009	0.011	41.213	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.026	-0.021	40.349	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.079	-0.039	42.948	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.058	-0.012	45.481	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.038	-0.018	45.539	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.927	0.954	44.546	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.031	0.034	48.059	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.004	-0.012	47.089	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.009	0.021	45.895	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.023	0.005	44.745	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.044	0.016	42.329	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.009	-0.007	41.207	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.832	-0.914	40.675	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.816	0.915	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.021	0.002	36.549	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.007	0.009	36.159	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.870	-0.918	32.918	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.009	-0.010	31.713	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.061	0.037	31.033	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.094	-0.038	31.219	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.746	0.866	27.427	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.004	-0.009	26.547	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.795	-0.920	23.034	-0.064	-0.064	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.786	0.904	24.211	0.051	0.051	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.785	-0.898	24.796	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.007	-0.019	27.418	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.071	0.047	29.240	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.003	0.004	31.507	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.944	0.972	34.210	0.030	0.030	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.003	-0.032	33.858	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.007	0.010	36.383	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.838	0.910	38.093	0.016	0.016	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.011	-0.003	38.345	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.047	0.024	40.122	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.076	-0.062	41.368	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.864	-0.905	44.075	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.714	0.860	44.337	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.811	-0.888	46.305	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.933	0.951	48.682	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.121	0.085	45.442	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.855	0.936	49.340	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.032	0.005	41.819	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.013	-0.046	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.987	-0.998	45.136	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.043	0.013	44.639	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.066	-0.041	35.940	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.027	0.014	41.086	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.015	0.001	36.298	-0.002	-0.002	0.000	0.000	0.000	0.000

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