FMO DATABASE

FMODB ID: 52Z7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2214774.517058
FMO2-HF: Nuclear repulsion	2136402.806161
FMO2-HF: Total energy	-78371.710897
FMO2-MP2: Total energy	-78598.355134

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.
-7.182	-7.643	14.374	-4.398	-9.514	-0.013

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 : 0.000 / q_NPA : 0.000

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	0.023	-0.015	2.044	-2.594	-5.022	11.706	-3.273	-6.005	-0.007
4	A	4	GLU	-1	-0.942	-0.999	1.888	-2.212	-1.158	2.664	-0.971	-2.747	-0.006
5	A	5	GLN	0	0.077	0.046	3.804	-0.265	0.524	0.005	-0.148	-0.646	0.000
6	A	6	ARG	1	0.921	0.985	5.322	-1.004	-0.880	-0.001	-0.006	-0.116	0.000
7	A	7	ARG	1	0.956	0.989	5.857	-2.247	-2.247	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.001	0.013	7.057	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.015	-0.015	9.092	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.053	-0.039	10.980	0.155	0.155	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.050	-0.002	12.626	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.016	0.006	12.527	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.046	0.021	15.786	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.945	-0.974	17.087	0.055	0.055	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.057	-0.030	18.146	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.037	0.026	14.805	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.937	0.972	19.350	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.823	0.914	22.243	0.041	0.041	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.040	-0.010	21.779	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.012	-0.009	19.520	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.798	-0.852	23.057	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.002	-0.011	22.415	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.077	-0.082	23.754	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.042	-0.020	25.925	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.038	0.023	19.063	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.015	-0.027	21.681	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.036	-0.002	23.357	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.018	0.011	21.341	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.028	0.007	15.913	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.006	0.004	19.965	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.036	-0.029	18.187	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.027	0.040	13.251	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.011	-0.013	17.986	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.896	0.962	20.820	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.866	-0.948	23.671	0.047	0.047	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.970	-0.981	26.009	0.145	0.145	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.832	-0.943	20.426	0.201	0.201	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.031	0.021	24.364	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.047	0.025	25.917	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.043	-0.032	26.260	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.027	-0.010	22.078	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.011	-0.017	26.386	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.041	-0.012	29.556	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.884	-0.960	27.386	0.086	0.086	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.845	0.954	29.177	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.035	-0.021	30.685	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.048	-0.012	33.234	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.891	0.937	30.896	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.025	0.037	31.923	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.036	0.001	28.558	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	MET	0	0.006	0.011	25.946	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.007	0.007	25.509	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.069	0.042	25.734	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.033	0.017	22.082	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.084	-0.060	21.204	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.032	-0.002	20.832	0.026	0.026	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.009	-0.010	17.476	0.025	0.025	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.035	0.002	15.987	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.852	0.951	16.029	-0.221	-0.221	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.051	-0.001	16.493	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.011	0.033	13.236	0.026	0.026	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.065	-0.042	11.117	0.061	0.061	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.958	-0.979	12.038	0.537	0.537	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.024	0.004	13.309	0.049	0.049	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.028	-0.017	10.192	0.130	0.130	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.980	-0.976	11.139	0.278	0.278	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.904	-0.961	9.080	0.766	0.766	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.031	-0.029	8.442	-0.087	-0.087	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.056	0.024	7.339	-0.295	-0.295	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.023	-0.010	7.317	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.860	0.929	9.365	0.781	0.781	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.104	0.037	10.814	0.068	0.068	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.026	-0.013	12.698	0.068	0.068	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.020	-0.019	10.305	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.840	-0.930	14.072	-0.411	-0.411	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.021	-0.012	16.291	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.038	-0.034	16.246	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.921	-0.953	18.215	-0.228	-0.228	0.000	0.000	0.000	0.000
79	A	79	HIS	0	-0.042	-0.017	19.938	0.037	0.037	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.042	-0.028	21.858	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.004	0.014	23.184	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.041	-0.041	21.001	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.058	0.022	20.362	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.045	0.016	20.184	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.024	-0.027	17.698	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.051	-0.005	14.967	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.915	-0.958	15.442	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.029	0.018	16.378	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.032	-0.031	11.251	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.919	-0.956	11.092	-0.736	-0.736	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.063	-0.047	11.319	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.039	-0.024	7.024	0.138	0.138	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.895	-0.927	12.796	-0.127	-0.127	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.075	0.006	14.487	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.904	0.949	18.930	0.157	0.157	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.836	0.895	21.662	0.181	0.181	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.062	0.029	19.964	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.885	-0.942	23.093	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.917	0.961	24.795	0.088	0.088	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.004	0.000	26.287	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.835	-0.900	27.447	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.957	-0.978	29.268	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.042	0.011	32.176	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.858	0.921	28.144	0.033	0.033	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.020	-0.019	32.277	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.040	-0.001	34.540	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.061	0.016	35.028	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.916	0.957	31.662	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.875	0.939	36.854	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.022	0.018	40.372	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.007	0.009	38.305	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.014	-0.016	41.575	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.880	-0.952	45.173	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.008	-0.002	40.128	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.900	0.953	43.828	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.048	-0.030	44.979	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.883	0.950	47.850	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.013	0.031	42.912	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.034	0.010	46.236	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.024	0.002	42.366	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.017	-0.036	43.253	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.949	-0.943	44.989	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.056	0.024	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.043	-0.024	38.150	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.017	-0.004	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.882	-0.940	38.842	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.009	-0.002	35.918	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.032	-0.017	34.651	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.907	-0.951	31.846	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.105	-0.030	30.238	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.011	0.016	29.717	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.035	0.039	25.686	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.056	0.014	29.409	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.067	0.032	30.533	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.815	-0.928	29.674	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.041	-0.021	33.211	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.926	-0.960	35.861	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.876	-0.942	33.831	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.002	0.004	36.169	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.032	0.012	39.443	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.004	0.007	41.151	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.022	-0.015	40.276	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.062	-0.031	43.094	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.059	-0.013	45.391	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.031	-0.014	45.447	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.931	0.956	44.465	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.028	0.032	47.930	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	MET	0	0.006	-0.012	46.967	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.010	0.017	45.774	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.015	0.002	44.581	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.035	0.018	42.207	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.007	-0.007	41.087	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.901	-0.974	40.177	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.904	0.972	34.493	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.024	-0.003	36.413	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.005	0.012	36.038	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.908	-0.956	32.745	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.027	-0.022	31.579	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.052	0.028	30.917	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.117	-0.048	31.089	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.807	0.911	27.191	0.025	0.025	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.025	-0.018	26.420	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.770	-0.898	22.621	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.846	0.945	24.727	0.098	0.098	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.797	-0.898	25.659	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.005	-0.013	27.376	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.080	0.040	29.175	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	0.010	31.358	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.946	0.969	34.155	0.072	0.072	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.036	-0.015	33.619	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.010	0.019	36.322	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.889	0.954	38.038	0.039	0.039	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.003	-0.001	38.308	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.052	0.029	40.116	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.038	-0.028	41.411	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.924	-0.963	44.021	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.803	0.929	44.502	0.040	0.040	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.878	-0.936	46.307	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.929	0.948	48.651	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.099	0.057	46.220	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.854	0.928	49.259	0.014	0.014	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.038	-0.003	41.642	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.074	-0.038	45.105	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.976	-1.002	45.032	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.049	0.007	44.523	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.047	-0.025	35.945	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.016	0.006	40.965	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.011	0.001	36.189	-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)