FMO DATABASE

FMODB ID: R1J48

Calculation Name: 1MBM-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MBM

Chain ID: A

ChEMBL ID:

UniProt ID: P19811

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1921099.811154
FMO2-HF: Nuclear repulsion	1849463.221253
FMO2-HF: Total energy	-71636.589901
FMO2-MP2: Total energy	-71845.510223

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:7:LYS )

Summations of interaction energy for fragment #1(A:7:LYS )

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.
-167.317	-161.903	0.769	-2.605	-3.574	-0.017

Interaction energy analysis for fragmet #1(A:7:LYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.992 / q_NPA : 0.977

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	9	ARG	1	0.886	0.906	2.756	14.656	18.464	0.702	-2.153	-2.357	-0.016
4	A	10	GLY	0	-0.008	-0.012	4.841	1.368	1.456	0.000	-0.005	-0.082	0.000
5	A	11	ASN	0	-0.053	-0.027	5.976	0.452	0.452	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.008	0.014	7.200	3.453	3.453	0.000	0.000	0.000	0.000
7	A	13	GLY	0	0.002	0.003	8.373	-1.627	-1.627	0.000	0.000	0.000	0.000
8	A	14	PHE	0	-0.029	-0.009	8.562	0.659	0.659	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.017	0.003	12.860	0.550	0.550	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.012	-0.003	16.563	0.234	0.234	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.046	0.015	19.396	0.237	0.237	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.125	-0.053	22.947	0.343	0.343	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.004	0.008	21.374	0.158	0.158	0.000	0.000	0.000	0.000
14	A	20	TYR	0	-0.022	-0.016	16.887	-0.241	-0.241	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.035	0.010	15.804	0.229	0.229	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.030	-0.012	10.896	-1.205	-1.205	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.026	0.006	12.825	1.423	1.423	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.019	0.013	12.142	-1.749	-1.749	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.015	0.008	12.614	1.752	1.752	0.000	0.000	0.000	0.000
20	A	26	TRP	0	0.003	-0.025	13.338	-1.814	-1.814	0.000	0.000	0.000	0.000
21	A	27	THR	0	0.003	0.009	16.062	0.993	0.993	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.792	0.884	18.801	12.815	12.815	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.004	-0.001	22.274	0.203	0.203	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.039	-0.020	24.230	0.138	0.138	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.860	-0.902	23.522	-11.935	-11.935	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.020	-0.014	17.878	-0.545	-0.545	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.011	-0.013	19.094	0.628	0.628	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.006	-0.004	16.758	-1.179	-1.179	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.015	-0.003	17.197	1.008	1.008	0.000	0.000	0.000	0.000
30	A	36	THR	0	0.018	-0.008	16.872	-0.764	-0.764	0.000	0.000	0.000	0.000
31	A	37	ALA	0	0.050	0.042	18.694	0.529	0.529	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.052	-0.061	21.002	0.028	0.028	0.000	0.000	0.000	0.000
33	A	39	HIS	0	-0.082	-0.069	21.211	0.160	0.160	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.016	0.029	18.410	0.226	0.226	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.013	0.012	21.607	0.205	0.205	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.092	0.047	23.633	0.324	0.324	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.951	0.955	26.957	8.440	8.440	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.038	-0.021	29.398	0.170	0.170	0.000	0.000	0.000	0.000
39	A	45	ASN	0	-0.035	-0.036	27.892	-0.244	-0.244	0.000	0.000	0.000	0.000
40	A	46	MET	0	0.017	0.026	26.283	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.009	0.000	21.347	0.039	0.039	0.000	0.000	0.000	0.000
42	A	48	THR	0	-0.012	0.002	19.204	0.069	0.069	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.010	0.022	13.781	-0.327	-0.327	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.951	0.969	12.016	20.898	20.898	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.009	-0.005	9.736	-1.074	-1.074	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.003	0.018	9.919	0.751	0.751	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.920	-0.964	11.030	-21.624	-21.624	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.058	-0.019	14.234	1.642	1.642	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.014	-0.018	15.525	-0.534	-0.534	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.011	0.014	18.223	0.743	0.743	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.029	-0.015	20.310	-0.181	-0.181	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.003	-0.004	19.388	0.220	0.220	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.002	-0.010	23.749	0.408	0.408	0.000	0.000	0.000	0.000
54	A	60	PHE	0	-0.010	-0.010	20.233	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.939	0.972	25.922	10.727	10.727	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.845	0.927	26.494	10.421	10.421	0.000	0.000	0.000	0.000
57	A	63	ASN	0	-0.014	0.004	27.543	0.615	0.615	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.061	0.035	27.763	-0.254	-0.254	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.791	-0.893	22.861	-12.403	-12.403	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.047	0.061	21.221	-0.568	-0.568	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.010	-0.011	22.425	0.612	0.612	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.822	-0.923	21.702	-13.317	-13.317	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.016	-0.001	21.642	0.706	0.706	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.009	-0.001	22.120	-0.527	-0.527	0.000	0.000	0.000	0.000
65	A	71	THR	0	0.017	0.006	20.688	0.451	0.451	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.047	0.016	23.445	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	73	GLN	0	0.071	0.009	17.723	-0.581	-0.581	0.000	0.000	0.000	0.000
68	A	74	SER	0	-0.045	-0.022	20.666	-0.385	-0.385	0.000	0.000	0.000	0.000
69	A	75	GLU	-1	-0.963	-0.965	22.477	-12.453	-12.453	0.000	0.000	0.000	0.000
70	A	76	LEU	0	-0.037	-0.018	15.684	-0.467	-0.467	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.024	0.031	16.977	-0.428	-0.428	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.036	0.004	13.818	-1.339	-1.339	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.067	-0.026	12.336	2.280	2.280	0.000	0.000	0.000	0.000
74	A	80	TRP	0	-0.042	-0.024	10.640	-2.556	-2.556	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.026	0.022	11.421	1.275	1.275	0.000	0.000	0.000	0.000
76	A	82	GLN	0	0.026	-0.001	14.129	0.358	0.358	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.028	-0.009	17.067	-0.494	-0.494	0.000	0.000	0.000	0.000
78	A	84	HIS	0	0.023	0.020	18.692	1.376	1.376	0.000	0.000	0.000	0.000
79	A	85	PHE	0	-0.013	-0.005	19.925	-0.412	-0.412	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.008	-0.002	22.151	0.420	0.420	0.000	0.000	0.000	0.000
81	A	87	GLN	0	-0.062	-0.022	23.687	0.113	0.113	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.024	0.011	23.291	-0.314	-0.314	0.000	0.000	0.000	0.000
83	A	89	THR	0	-0.011	-0.005	23.170	0.783	0.783	0.000	0.000	0.000	0.000
84	A	90	THR	0	-0.037	-0.020	22.992	-0.457	-0.457	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.022	0.015	21.821	0.231	0.231	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.022	0.021	16.578	0.063	0.063	0.000	0.000	0.000	0.000
87	A	93	ALA	0	-0.015	-0.003	16.000	0.202	0.202	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.011	0.013	10.653	-0.331	-0.331	0.000	0.000	0.000	0.000
89	A	95	TRP	0	-0.024	-0.008	11.508	0.509	0.509	0.000	0.000	0.000	0.000
90	A	96	CYS	0	-0.053	-0.026	8.747	-1.927	-1.927	0.000	0.000	0.000	0.000
91	A	97	THR	0	0.016	0.000	6.890	0.867	0.867	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.017	-0.016	6.899	-3.506	-3.506	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.095	-0.050	4.151	-2.381	-2.183	0.001	-0.025	-0.173	0.000
94	A	100	GLY	0	0.059	0.046	3.083	-2.346	-1.550	0.057	-0.286	-0.566	-0.001
95	A	101	ASP	-1	-0.834	-0.892	3.615	-29.193	-28.919	0.008	-0.057	-0.224	0.000
96	A	102	GLU	-1	-0.721	-0.844	6.759	-21.254	-21.254	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-1.006	-1.015	9.361	-18.207	-18.207	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.055	0.017	12.100	0.810	0.810	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.036	-0.022	15.457	0.074	0.074	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.009	-0.007	18.949	0.082	0.082	0.000	0.000	0.000	0.000
101	A	107	SER	0	0.003	-0.030	20.693	0.431	0.431	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.007	-0.009	24.481	-0.152	-0.152	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.899	-0.951	27.007	-9.869	-9.869	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.007	-0.003	23.991	0.048	0.048	0.000	0.000	0.000	0.000
105	A	111	CYS	0	-0.046	0.004	19.947	-0.388	-0.388	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.010	0.001	19.343	0.341	0.341	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.066	0.026	14.129	-0.679	-0.679	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.015	0.019	10.473	0.694	0.694	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.013	-0.006	12.472	-0.876	-0.876	0.000	0.000	0.000	0.000
110	A	116	THR	0	-0.016	-0.011	12.968	0.957	0.957	0.000	0.000	0.000	0.000
111	A	117	SER	0	0.011	-0.008	15.360	-0.284	-0.284	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.021	0.015	14.309	0.039	0.039	0.000	0.000	0.000	0.000
113	A	119	ASP	-1	-0.742	-0.836	11.115	-20.663	-20.663	0.000	0.000	0.000	0.000
114	A	120	SER	0	-0.010	0.003	13.547	-0.320	-0.320	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.037	-0.029	16.182	-0.350	-0.350	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.008	-0.026	12.029	-0.924	-0.924	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.028	0.003	13.460	1.196	1.196	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.032	0.016	13.449	-1.060	-1.060	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.031	-0.032	12.805	0.727	0.727	0.000	0.000	0.000	0.000
120	A	126	GLN	0	0.030	-0.011	15.616	0.154	0.154	0.000	0.000	0.000	0.000
121	A	127	GLY	0	-0.009	0.005	16.267	0.622	0.622	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.971	-0.988	14.987	-17.748	-17.748	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.009	0.002	16.307	0.182	0.182	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.027	-0.010	16.150	-0.463	-0.463	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.000	-0.004	18.322	0.938	0.938	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.013	-0.032	19.328	0.948	0.948	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.052	0.001	17.712	-0.954	-0.954	0.000	0.000	0.000	0.000
128	A	134	HIS	0	0.040	0.020	15.751	0.643	0.643	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.023	0.000	17.706	0.026	0.026	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.028	0.005	20.194	0.295	0.295	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.030	-0.003	18.722	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	138	ASN	0	0.021	-0.006	20.798	0.564	0.564	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.017	-0.017	21.870	-0.406	-0.406	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.008	-0.009	22.159	0.170	0.170	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.047	0.036	18.621	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.006	0.021	19.353	-0.305	-0.305	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.005	-0.006	18.091	-0.295	-0.295	0.000	0.000	0.000	0.000
138	A	144	TYR	0	-0.002	0.000	20.105	0.504	0.504	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.030	0.012	18.747	-0.541	-0.541	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.035	-0.016	21.360	0.848	0.848	0.000	0.000	0.000	0.000
141	A	147	THR	0	0.024	0.007	22.539	-0.480	-0.480	0.000	0.000	0.000	0.000
142	A	148	PRO	0	0.065	0.025	23.068	0.364	0.364	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.086	-0.045	25.509	0.260	0.260	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.003	0.001	27.580	0.400	0.400	0.000	0.000	0.000	0.000
145	A	151	LYS	1	0.897	0.959	28.171	10.063	10.063	0.000	0.000	0.000	0.000
146	A	152	LEU	0	0.007	-0.001	24.921	-0.383	-0.383	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.041	-0.022	22.630	0.388	0.388	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.021	0.007	24.242	-0.346	-0.346	0.000	0.000	0.000	0.000
149	A	155	ALA	0	-0.042	-0.023	25.174	0.082	0.082	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.943	-0.944	28.469	-9.011	-9.011	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.035	-0.030	29.749	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.010	0.004	28.177	0.072	0.072	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.002	0.014	31.152	-0.097	-0.097	0.000	0.000	0.000	0.000
154	A	160	LEU	0	0.087	0.038	27.902	-0.249	-0.249	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.060	-0.031	30.710	-0.253	-0.253	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.084	-0.037	32.780	-0.133	-0.133	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.063	0.024	25.406	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.005	-0.046	28.213	-0.362	-0.362	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.864	0.945	29.656	8.814	8.814	0.000	0.000	0.000	0.000
160	A	166	HIS	0	-0.052	-0.016	26.850	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.030	0.028	21.659	-0.472	-0.472	0.000	0.000	0.000	0.000
162	A	168	THR	0	0.013	0.016	25.390	0.337	0.337	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.009	-0.002	26.214	-0.309	-0.309	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.035	-0.018	27.742	0.255	0.255	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.037	0.009	29.146	-0.288	-0.288	0.000	0.000	0.000	0.000
166	A	172	THR	0	-0.051	-0.024	26.026	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.014	-0.003	28.819	0.141	0.141	0.000	0.000	0.000	0.000
168	A	174	ILE	0	-0.001	0.016	27.338	-0.355	-0.355	0.000	0.000	0.000	0.000
169	A	175	PRO	0	0.022	0.024	23.203	0.277	0.277	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.904	0.940	25.283	10.006	10.006	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.936	-0.969	22.670	-11.302	-11.302	0.000	0.000	0.000	0.000
172	A	178	ILE	0	0.009	0.022	23.762	-0.411	-0.411	0.000	0.000	0.000	0.000
173	A	179	PRO	0	0.033	-0.001	24.105	0.337	0.337	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.883	-0.941	26.931	-8.710	-8.710	0.000	0.000	0.000	0.000
175	A	181	ASN	0	-0.057	-0.026	28.367	0.441	0.441	0.000	0.000	0.000	0.000
176	A	182	ILE	0	-0.018	-0.003	24.830	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	183	ILE	0	-0.014	-0.012	29.372	0.160	0.160	0.000	0.000	0.000	0.000
178	A	184	ALA	0	0.027	-0.003	31.840	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.797	-0.880	33.153	-8.160	-8.160	0.000	0.000	0.000	0.000
180	A	186	VAL	0	-0.044	-0.019	32.701	0.180	0.180	0.000	0.000	0.000	0.000
181	A	187	ASP	-1	-0.923	-0.966	34.054	-8.131	-8.131	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.029	-0.021	31.402	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.018	0.007	26.722	0.095	0.095	0.000	0.000	0.000	0.000
184	A	190	PRO	0	0.011	0.007	27.121	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.961	0.974	23.739	10.915	10.915	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.028	-0.020	21.908	-0.390	-0.390	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.031	0.026	21.344	-0.465	-0.465	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.010	-0.017	22.244	-0.251	-0.251	0.000	0.000	0.000	0.000
189	A	195	MET	0	0.007	-0.009	18.424	0.031	0.031	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.004	0.011	16.576	-0.518	-0.518	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.025	-0.013	17.386	-0.425	-0.425	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.937	-0.984	18.795	-12.334	-12.334	0.000	0.000	0.000	0.000
193	A	199	GLY	0	-0.034	-0.001	15.430	-0.205	-0.205	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.059	-0.017	13.697	-1.072	-1.072	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.060	-0.044	11.591	0.145	0.145	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.046	-0.014	9.526	-1.197	-1.197	0.000	0.000	0.000	0.000
197	A	203	ARG	1	0.709	0.841	5.274	21.537	21.537	0.000	0.000	0.000	0.000
198	A	204	GLU	-2	-1.942	-1.961	3.907	-57.205	-56.955	0.001	-0.079	-0.172	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS )