FMO DATABASE

FMODB ID: 1N4VZ

Calculation Name: 1P32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P32

Chain ID: A

ChEMBL ID:

UniProt ID: Q07021

Base Structure: X-ray

Registration Date: 2023-09-21

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1910337.385564
FMO2-HF: Nuclear repulsion	1835174.310269
FMO2-HF: Total energy	-75163.075295
FMO2-MP2: Total energy	-75383.483501

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:74:MET)

Summations of interaction energy for fragment #1(A:74: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.
-13.549	-9.599	3.349	-2.681	-4.619	-0.006

Interaction energy analysis for fragmet #1(A:74: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 : -0.013

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	76	THR	0	-0.073	-0.035	2.332	1.462	3.934	2.206	-1.616	-3.063	0.001
4	A	77	ASP	-1	-0.912	-0.970	4.360	-0.823	-0.662	0.000	-0.034	-0.127	0.000
5	A	78	GLY	0	-0.007	-0.007	6.832	0.099	0.099	0.000	0.000	0.000	0.000
6	A	79	ASP	-1	-0.759	-0.880	4.305	-7.974	-7.851	0.000	-0.066	-0.056	0.000
7	A	80	LYS	1	0.913	0.957	7.418	1.856	1.856	0.000	0.000	0.000	0.000
8	A	81	ALA	0	0.013	0.016	10.231	0.217	0.217	0.000	0.000	0.000	0.000
9	A	82	PHE	0	0.010	0.014	9.085	0.165	0.165	0.000	0.000	0.000	0.000
10	A	83	VAL	0	0.005	-0.015	10.698	0.202	0.202	0.000	0.000	0.000	0.000
11	A	84	ASP	-1	-1.010	-1.001	13.275	-0.653	-0.653	0.000	0.000	0.000	0.000
12	A	85	PHE	0	0.045	0.023	15.173	0.086	0.086	0.000	0.000	0.000	0.000
13	A	86	LEU	0	0.045	0.029	13.616	0.076	0.076	0.000	0.000	0.000	0.000
14	A	87	SER	0	-0.133	-0.073	16.993	0.091	0.091	0.000	0.000	0.000	0.000
15	A	88	ASP	-1	-0.883	-0.955	19.124	-0.559	-0.559	0.000	0.000	0.000	0.000
16	A	89	GLU	-1	-0.874	-0.918	19.817	-0.520	-0.520	0.000	0.000	0.000	0.000
17	A	90	ILE	0	-0.004	0.013	18.282	0.059	0.059	0.000	0.000	0.000	0.000
18	A	91	LYS	1	0.816	0.906	22.170	0.662	0.662	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.903	-0.953	25.046	-0.351	-0.351	0.000	0.000	0.000	0.000
20	A	93	GLU	-1	-0.871	-0.941	23.994	-0.422	-0.422	0.000	0.000	0.000	0.000
21	A	94	ARG	1	0.790	0.879	23.963	0.535	0.535	0.000	0.000	0.000	0.000
22	A	95	LYS	1	0.844	0.922	28.158	0.387	0.387	0.000	0.000	0.000	0.000
23	A	96	ILE	0	0.069	0.042	29.248	0.031	0.031	0.000	0.000	0.000	0.000
24	A	97	GLN	0	0.043	0.016	30.601	0.044	0.044	0.000	0.000	0.000	0.000
25	A	98	LYS	1	0.945	0.998	31.846	0.317	0.317	0.000	0.000	0.000	0.000
26	A	99	HIS	0	-0.065	-0.058	33.715	0.018	0.018	0.000	0.000	0.000	0.000
27	A	100	LYS	1	0.908	0.968	34.780	0.265	0.265	0.000	0.000	0.000	0.000
28	A	101	THR	0	-0.086	-0.030	37.773	0.008	0.008	0.000	0.000	0.000	0.000
29	A	102	LEU	0	-0.031	-0.011	33.623	0.006	0.006	0.000	0.000	0.000	0.000
30	A	103	PRO	0	0.056	0.052	36.883	0.010	0.010	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.877	0.937	39.635	0.187	0.187	0.000	0.000	0.000	0.000
32	A	105	MET	0	0.070	0.048	41.797	0.000	0.000	0.000	0.000	0.000	0.000
33	A	106	SER	0	-0.098	-0.038	44.609	0.005	0.005	0.000	0.000	0.000	0.000
34	A	107	GLY	0	0.060	0.019	47.855	0.000	0.000	0.000	0.000	0.000	0.000
35	A	108	GLY	0	-0.091	-0.053	47.764	0.005	0.005	0.000	0.000	0.000	0.000
36	A	109	TRP	0	0.009	0.010	43.415	0.001	0.001	0.000	0.000	0.000	0.000
37	A	110	GLU	-1	-0.975	-0.978	40.356	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	111	LEU	0	-0.022	-0.013	34.576	0.002	0.002	0.000	0.000	0.000	0.000
39	A	112	GLU	-1	-0.980	-0.987	36.254	-0.151	-0.151	0.000	0.000	0.000	0.000
40	A	113	LEU	0	-0.021	-0.019	30.290	0.005	0.005	0.000	0.000	0.000	0.000
41	A	114	ASN	0	-0.042	-0.024	28.433	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	115	GLY	0	-0.025	-0.003	26.048	0.001	0.001	0.000	0.000	0.000	0.000
43	A	116	THR	0	0.048	0.016	25.482	0.003	0.003	0.000	0.000	0.000	0.000
44	A	117	GLU	-1	-1.011	-0.993	28.177	-0.170	-0.170	0.000	0.000	0.000	0.000
45	A	118	ALA	0	0.031	0.009	31.351	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	119	LYS	1	0.915	0.943	34.262	0.161	0.161	0.000	0.000	0.000	0.000
47	A	120	LEU	0	0.019	0.030	37.697	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	121	VAL	0	-0.003	-0.001	40.775	0.010	0.010	0.000	0.000	0.000	0.000
49	A	122	ARG	1	0.954	0.972	43.389	0.104	0.104	0.000	0.000	0.000	0.000
50	A	123	LYS	1	0.907	0.957	47.080	0.101	0.101	0.000	0.000	0.000	0.000
51	A	124	VAL	0	0.041	0.027	50.179	0.000	0.000	0.000	0.000	0.000	0.000
52	A	125	ALA	0	-0.033	-0.023	53.855	0.001	0.001	0.000	0.000	0.000	0.000
53	A	126	GLY	0	-0.009	-0.008	56.222	0.001	0.001	0.000	0.000	0.000	0.000
54	A	127	GLU	-1	-0.794	-0.890	52.331	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	128	LYS	1	0.917	0.966	43.142	0.108	0.108	0.000	0.000	0.000	0.000
56	A	129	ILE	0	-0.007	0.000	46.741	0.003	0.003	0.000	0.000	0.000	0.000
57	A	130	THR	0	0.004	-0.010	41.148	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	131	VAL	0	0.033	0.031	40.733	0.004	0.004	0.000	0.000	0.000	0.000
59	A	132	THR	0	-0.010	-0.001	36.204	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	133	PHE	0	0.048	0.034	34.408	0.007	0.007	0.000	0.000	0.000	0.000
61	A	134	ASN	0	0.040	0.027	29.045	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	135	ILE	0	0.051	0.033	27.525	0.008	0.008	0.000	0.000	0.000	0.000
63	A	136	ASN	0	-0.002	0.020	25.328	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	137	ASN	0	-0.078	-0.043	27.143	0.011	0.011	0.000	0.000	0.000	0.000
65	A	138	SER	0	0.035	0.008	28.689	0.018	0.018	0.000	0.000	0.000	0.000
66	A	139	ILE	0	-0.028	-0.002	28.274	0.010	0.010	0.000	0.000	0.000	0.000
67	A	140	PRO	0	0.005	0.014	31.037	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	162	LEU	0	-0.040	-0.036	30.577	0.004	0.004	0.000	0.000	0.000	0.000
69	A	163	THR	0	0.020	0.009	32.227	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	164	SER	0	-0.031	0.001	32.387	0.002	0.002	0.000	0.000	0.000	0.000
71	A	165	THR	0	0.048	0.015	34.187	0.006	0.006	0.000	0.000	0.000	0.000
72	A	166	PRO	0	-0.031	-0.007	33.979	0.004	0.004	0.000	0.000	0.000	0.000
73	A	167	ASN	0	0.051	0.021	35.646	0.011	0.011	0.000	0.000	0.000	0.000
74	A	168	PHE	0	-0.047	-0.032	37.053	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	169	VAL	0	0.030	0.025	39.100	0.009	0.009	0.000	0.000	0.000	0.000
76	A	170	VAL	0	-0.006	0.003	41.451	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	171	GLU	-1	-0.941	-0.970	43.750	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	172	VAL	0	-0.011	-0.009	45.689	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	173	ILE	0	0.017	0.001	45.982	0.005	0.005	0.000	0.000	0.000	0.000
80	A	174	LYS	1	0.881	0.935	50.192	0.069	0.069	0.000	0.000	0.000	0.000
81	A	175	ASN	0	0.039	-0.010	52.360	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	176	ASP	-1	-1.009	-0.993	53.949	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	177	ASP	-1	-0.925	-0.999	54.534	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	178	GLY	0	0.018	0.030	50.683	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	179	LYS	1	0.870	0.954	49.016	0.051	0.051	0.000	0.000	0.000	0.000
86	A	180	LYS	1	0.915	0.972	48.839	0.058	0.058	0.000	0.000	0.000	0.000
87	A	181	ALA	0	0.016	0.008	47.093	0.000	0.000	0.000	0.000	0.000	0.000
88	A	182	LEU	0	-0.058	-0.010	49.098	0.003	0.003	0.000	0.000	0.000	0.000
89	A	183	VAL	0	0.007	-0.018	43.481	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	184	LEU	0	0.001	-0.017	46.046	0.005	0.005	0.000	0.000	0.000	0.000
91	A	185	ASP	-1	-0.896	-0.927	40.737	-0.129	-0.129	0.000	0.000	0.000	0.000
92	A	186	CYS	0	-0.029	-0.018	42.306	0.008	0.008	0.000	0.000	0.000	0.000
93	A	187	HIS	0	0.027	0.023	39.988	0.001	0.001	0.000	0.000	0.000	0.000
94	A	188	TYR	0	0.024	-0.007	39.389	0.004	0.004	0.000	0.000	0.000	0.000
95	A	189	PRO	0	-0.060	-0.030	40.901	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	190	GLU	-1	-0.920	-0.958	39.065	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	191	ASP	-1	-0.880	-0.920	40.706	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	192	GLU	-1	-0.981	-0.996	42.150	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	193	VAL	0	-0.065	-0.020	44.036	0.004	0.004	0.000	0.000	0.000	0.000
100	A	194	GLY	0	-0.085	-0.054	47.066	0.005	0.005	0.000	0.000	0.000	0.000
101	A	195	GLN	0	-0.079	-0.056	45.243	0.006	0.006	0.000	0.000	0.000	0.000
102	A	196	GLU	-1	-0.906	-0.947	49.450	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	197	ASP	-1	-0.965	-0.976	50.621	-0.108	-0.108	0.000	0.000	0.000	0.000
104	A	198	GLU	-1	-0.959	-0.972	52.392	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	199	ALA	0	-0.057	-0.044	54.547	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	200	GLU	-1	-1.023	-1.010	55.002	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	201	SER	0	-0.022	-0.005	50.704	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	202	ASP	-1	-0.899	-0.935	49.855	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	203	ILE	0	-0.031	-0.019	44.614	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	204	PHE	0	-0.038	-0.037	44.467	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	205	SER	0	0.010	-0.008	45.251	0.005	0.005	0.000	0.000	0.000	0.000
112	A	206	ILE	0	0.034	0.005	45.490	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	207	ARG	1	0.905	0.987	43.067	0.109	0.109	0.000	0.000	0.000	0.000
114	A	208	GLU	-1	-0.906	-0.962	43.068	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	209	VAL	0	-0.008	0.007	46.498	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	210	SER	0	0.002	0.006	46.270	0.005	0.005	0.000	0.000	0.000	0.000
117	A	211	PHE	0	-0.040	-0.013	48.773	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	212	GLN	0	0.044	0.020	44.236	0.003	0.003	0.000	0.000	0.000	0.000
119	A	213	SER	0	-0.041	-0.018	45.519	0.000	0.000	0.000	0.000	0.000	0.000
120	A	214	THR	0	0.009	-0.031	44.561	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	215	GLY	0	-0.028	-0.011	40.851	0.003	0.003	0.000	0.000	0.000	0.000
122	A	216	GLU	-1	-0.891	-0.942	41.403	-0.067	-0.067	0.000	0.000	0.000	0.000
123	A	217	SER	0	-0.080	-0.048	38.254	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	218	GLU	-1	-0.941	-0.988	34.782	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	219	TRP	0	0.036	0.036	38.574	0.004	0.004	0.000	0.000	0.000	0.000
126	A	220	LYS	1	0.869	0.943	40.636	0.057	0.057	0.000	0.000	0.000	0.000
127	A	221	ASP	-1	-0.860	-0.940	40.728	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	222	THR	0	-0.142	-0.065	43.772	0.003	0.003	0.000	0.000	0.000	0.000
129	A	223	ASN	0	-0.021	0.003	46.742	0.009	0.009	0.000	0.000	0.000	0.000
130	A	224	TYR	0	-0.044	-0.030	47.928	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	225	THR	0	0.034	0.014	45.291	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	226	LEU	0	-0.070	-0.031	48.508	0.003	0.003	0.000	0.000	0.000	0.000
133	A	227	ASN	0	0.061	0.029	46.005	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	228	THR	0	-0.043	-0.073	48.612	0.004	0.004	0.000	0.000	0.000	0.000
135	A	229	ASP	-1	-0.873	-0.918	47.745	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	230	SER	0	-0.117	-0.061	50.532	0.002	0.002	0.000	0.000	0.000	0.000
137	A	231	LEU	0	-0.044	-0.012	53.087	0.004	0.004	0.000	0.000	0.000	0.000
138	A	232	ASP	-1	-0.910	-0.960	55.254	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	233	TRP	0	0.056	-0.003	56.483	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	234	ALA	0	0.046	0.048	58.441	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	235	LEU	0	-0.089	-0.043	56.449	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	236	TYR	0	0.055	0.019	50.085	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	237	ASP	-1	-0.846	-0.930	55.025	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	238	HIS	0	-0.031	-0.015	57.107	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	239	LEU	0	-0.081	-0.029	52.445	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	240	MET	0	0.053	0.025	50.125	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	241	ASP	-1	-0.877	-0.924	53.602	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	242	PHE	0	-0.092	-0.048	52.782	0.000	0.000	0.000	0.000	0.000	0.000
149	A	243	LEU	0	-0.009	-0.003	48.595	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	244	ALA	0	0.072	0.050	51.940	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	245	ASP	-1	-0.964	-0.971	53.671	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	246	ARG	1	0.682	0.809	51.089	0.082	0.082	0.000	0.000	0.000	0.000
153	A	247	GLY	0	-0.088	-0.049	50.560	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	248	VAL	0	-0.024	-0.001	46.643	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	249	ASP	-1	-0.816	-0.918	49.056	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	250	ASN	0	0.042	-0.001	48.352	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	251	THR	0	0.000	0.014	47.764	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	252	PHE	0	0.012	0.017	43.139	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	253	ALA	0	0.003	-0.004	43.875	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	254	ASP	-1	-0.890	-0.932	42.887	-0.154	-0.154	0.000	0.000	0.000	0.000
161	A	255	GLU	-1	-0.761	-0.906	42.677	-0.148	-0.148	0.000	0.000	0.000	0.000
162	A	256	LEU	0	-0.065	-0.033	38.495	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	257	VAL	0	0.039	0.033	38.308	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	258	GLU	-1	-0.887	-0.919	37.536	-0.194	-0.194	0.000	0.000	0.000	0.000
165	A	259	LEU	0	-0.083	-0.059	36.340	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	260	SER	0	0.016	-0.021	33.838	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	261	THR	0	-0.003	-0.019	32.900	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	262	ALA	0	-0.078	-0.042	32.382	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	263	LEU	0	-0.042	-0.036	31.150	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	264	GLU	-1	-0.844	-0.910	26.756	-0.400	-0.400	0.000	0.000	0.000	0.000
171	A	265	HIS	0	-0.017	-0.016	27.442	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	266	GLN	0	-0.073	-0.051	26.835	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	267	GLU	-1	-0.828	-0.940	25.057	-0.393	-0.393	0.000	0.000	0.000	0.000
174	A	268	TYR	0	0.021	0.037	21.221	-0.078	-0.078	0.000	0.000	0.000	0.000
175	A	269	ILE	0	-0.037	-0.037	21.957	-0.071	-0.071	0.000	0.000	0.000	0.000
176	A	270	THR	0	-0.016	-0.008	21.093	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	271	PHE	0	0.038	0.033	16.253	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	272	LEU	0	-0.006	-0.005	17.293	-0.148	-0.148	0.000	0.000	0.000	0.000
179	A	273	GLU	-1	-0.897	-0.956	16.575	-0.759	-0.759	0.000	0.000	0.000	0.000
180	A	274	ASP	-1	-0.892	-0.947	15.647	-0.889	-0.889	0.000	0.000	0.000	0.000
181	A	275	LEU	0	-0.032	-0.002	12.213	-0.238	-0.238	0.000	0.000	0.000	0.000
182	A	276	LYS	1	0.916	0.943	11.755	0.688	0.688	0.000	0.000	0.000	0.000
183	A	277	SER	0	-0.094	-0.052	11.681	-0.331	-0.331	0.000	0.000	0.000	0.000
184	A	278	PHE	0	-0.008	-0.003	7.960	-0.317	-0.317	0.000	0.000	0.000	0.000
185	A	279	VAL	0	-0.004	0.005	7.382	-0.688	-0.688	0.000	0.000	0.000	0.000
186	A	280	LYS	1	0.909	0.959	7.175	0.571	0.571	0.000	0.000	0.000	0.000
187	A	281	SER	0	-0.100	-0.036	7.073	0.147	0.147	0.000	0.000	0.000	0.000
188	A	282	GLN	0	0.026	-0.005	2.215	-3.614	-2.420	1.143	-0.965	-1.373	-0.007

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:MET)