FMO DATABASE

FMODB ID: 3J65L

Calculation Name: 3KBG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KBG

Chain ID: A

ChEMBL ID:

UniProt ID: Q56230

Base Structure: X-ray

Registration Date: 2023-09-24

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2065764.894277
FMO2-HF: Nuclear repulsion	1990833.246746
FMO2-HF: Total energy	-74931.647531
FMO2-MP2: Total energy	-75150.728901

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:34:LYS)

Summations of interaction energy for fragment #1(A:34: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.
73.776	80.435	9.522	-5.35	-10.831	-0.063

Interaction energy analysis for fragmet #1(A:34:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.951 / q_NPA : 0.984

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	36	GLN	0	-0.026	-0.007	3.195	3.757	5.998	0.022	-0.906	-1.357	0.004
4	A	37	SER	0	-0.023	-0.014	5.914	4.019	4.019	0.000	0.000	0.000	0.000
5	A	38	VAL	0	0.014	0.020	6.488	-1.556	-1.556	0.000	0.000	0.000	0.000
6	A	39	THR	0	-0.006	-0.013	9.240	2.874	2.874	0.000	0.000	0.000	0.000
7	A	40	LEU	0	0.055	0.024	12.562	-1.119	-1.119	0.000	0.000	0.000	0.000
8	A	41	LEU	0	0.011	-0.005	15.152	0.226	0.226	0.000	0.000	0.000	0.000
9	A	42	SER	0	-0.042	-0.002	9.964	0.149	0.149	0.000	0.000	0.000	0.000
10	A	43	ILE	0	0.064	0.034	9.728	-0.121	-0.121	0.000	0.000	0.000	0.000
11	A	44	ILE	0	0.014	0.012	11.636	0.447	0.447	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.830	0.897	13.642	19.344	19.344	0.000	0.000	0.000	0.000
13	A	46	ASP	-1	-0.861	-0.917	8.745	-31.041	-31.041	0.000	0.000	0.000	0.000
14	A	47	TYR	0	0.017	0.014	11.382	0.149	0.149	0.000	0.000	0.000	0.000
15	A	48	LEU	0	0.026	0.001	13.827	0.763	0.763	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.820	0.891	10.997	26.394	26.394	0.000	0.000	0.000	0.000
17	A	50	LEU	0	-0.032	-0.004	12.739	0.650	0.650	0.000	0.000	0.000	0.000
18	A	51	SER	0	-0.052	-0.029	16.344	0.990	0.990	0.000	0.000	0.000	0.000
19	A	52	ASP	-1	-0.793	-0.862	18.930	-13.880	-13.880	0.000	0.000	0.000	0.000
20	A	53	LYS	1	0.939	0.962	19.589	13.164	13.164	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.838	-0.890	15.527	-16.701	-16.701	0.000	0.000	0.000	0.000
22	A	55	ARG	1	0.802	0.848	18.018	14.823	14.823	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.793	-0.878	20.960	-11.992	-11.992	0.000	0.000	0.000	0.000
24	A	57	ALA	0	0.005	0.012	17.529	0.243	0.243	0.000	0.000	0.000	0.000
25	A	58	ALA	0	-0.001	-0.004	19.560	0.092	0.092	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.886	0.938	21.543	12.160	12.160	0.000	0.000	0.000	0.000
27	A	60	ILE	0	0.028	0.000	21.687	0.460	0.460	0.000	0.000	0.000	0.000
28	A	61	LEU	0	0.035	0.011	18.643	0.312	0.312	0.000	0.000	0.000	0.000
29	A	62	ALA	0	-0.006	0.008	22.957	0.476	0.476	0.000	0.000	0.000	0.000
30	A	63	ASN	0	-0.009	-0.014	26.068	0.524	0.524	0.000	0.000	0.000	0.000
31	A	64	GLY	0	-0.005	0.003	26.676	0.371	0.371	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.059	-0.010	25.563	0.084	0.084	0.000	0.000	0.000	0.000
33	A	66	VAL	0	0.017	0.008	20.125	-0.379	-0.379	0.000	0.000	0.000	0.000
34	A	67	LYS	1	0.847	0.918	22.151	11.972	11.972	0.000	0.000	0.000	0.000
35	A	68	VAL	0	0.032	0.012	17.340	-0.702	-0.702	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.751	-0.853	19.078	-14.597	-14.597	0.000	0.000	0.000	0.000
37	A	70	GLY	0	0.041	0.025	21.314	0.502	0.502	0.000	0.000	0.000	0.000
38	A	71	LYS	1	0.907	0.958	23.604	12.618	12.618	0.000	0.000	0.000	0.000
39	A	72	THR	0	0.019	-0.003	23.469	-0.598	-0.598	0.000	0.000	0.000	0.000
40	A	73	VAL	0	-0.038	-0.017	20.224	0.247	0.247	0.000	0.000	0.000	0.000
41	A	74	ARG	1	0.917	0.946	23.282	11.173	11.173	0.000	0.000	0.000	0.000
42	A	75	GLU	-1	-0.813	-0.871	20.323	-14.232	-14.232	0.000	0.000	0.000	0.000
43	A	76	LYS	1	1.004	0.992	18.177	15.986	15.986	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.831	0.881	17.061	13.071	13.071	0.000	0.000	0.000	0.000
45	A	78	PHE	0	-0.010	0.005	16.275	-0.509	-0.509	0.000	0.000	0.000	0.000
46	A	79	ALA	0	0.020	0.015	12.863	-0.841	-0.841	0.000	0.000	0.000	0.000
47	A	80	VAL	0	-0.011	-0.003	11.611	1.333	1.333	0.000	0.000	0.000	0.000
48	A	81	GLY	0	0.044	0.000	9.588	-2.433	-2.433	0.000	0.000	0.000	0.000
49	A	82	PHE	0	0.030	0.021	9.341	0.945	0.945	0.000	0.000	0.000	0.000
50	A	83	MET	0	-0.006	0.003	10.916	1.320	1.320	0.000	0.000	0.000	0.000
51	A	84	ASP	-1	-0.810	-0.879	13.884	-17.583	-17.583	0.000	0.000	0.000	0.000
52	A	85	VAL	0	0.014	0.012	15.707	-0.590	-0.590	0.000	0.000	0.000	0.000
53	A	86	ILE	0	-0.014	-0.013	14.617	0.069	0.069	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.884	-0.927	18.668	-11.633	-11.633	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.020	0.001	17.952	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	89	ASN	0	-0.044	-0.037	22.626	0.190	0.190	0.000	0.000	0.000	0.000
57	A	90	GLY	0	0.036	0.039	26.058	0.396	0.396	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.784	-0.883	24.002	-12.392	-12.392	0.000	0.000	0.000	0.000
59	A	92	SER	0	0.006	0.003	22.062	-0.227	-0.227	0.000	0.000	0.000	0.000
60	A	93	TYR	0	-0.007	-0.003	17.063	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	94	ARG	1	0.766	0.863	15.011	16.014	16.014	0.000	0.000	0.000	0.000
62	A	95	VAL	0	-0.017	0.005	10.181	-1.025	-1.025	0.000	0.000	0.000	0.000
63	A	96	VAL	0	-0.003	-0.015	10.649	1.173	1.173	0.000	0.000	0.000	0.000
64	A	97	TYR	0	-0.013	-0.027	4.541	-0.196	-0.052	-0.001	-0.012	-0.130	0.000
65	A	98	ASN	0	0.062	0.039	4.651	-1.952	-1.814	-0.001	-0.006	-0.131	0.000
66	A	99	ASP	-1	-0.791	-0.906	6.286	-30.960	-30.960	0.000	0.000	0.000	0.000
67	A	100	GLN	0	-0.082	-0.033	3.847	-1.097	-0.788	0.001	-0.094	-0.216	0.000
68	A	101	GLY	0	0.008	-0.009	2.227	-24.108	-22.448	4.918	-2.728	-3.849	-0.040
69	A	102	ALA	0	-0.048	-0.029	2.490	-8.615	-6.555	4.523	-1.860	-4.724	-0.026
70	A	103	LEU	0	-0.008	0.008	3.381	8.732	8.839	0.060	0.256	-0.424	-0.001
71	A	104	VAL	0	-0.017	-0.012	6.108	-1.453	-1.453	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.016	-0.008	9.414	1.864	1.864	0.000	0.000	0.000	0.000
73	A	106	MET	0	0.009	0.023	13.219	-0.705	-0.705	0.000	0.000	0.000	0.000
74	A	107	LYS	1	0.819	0.891	15.440	14.184	14.184	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.758	-0.863	19.216	-14.646	-14.646	0.000	0.000	0.000	0.000
76	A	109	THR	0	-0.023	-0.024	20.953	0.630	0.630	0.000	0.000	0.000	0.000
77	A	110	LYS	1	0.850	0.879	24.400	11.735	11.735	0.000	0.000	0.000	0.000
78	A	111	GLU	-1	-0.884	-0.923	26.572	-10.355	-10.355	0.000	0.000	0.000	0.000
79	A	112	ARG	1	0.913	0.966	22.155	12.671	12.671	0.000	0.000	0.000	0.000
80	A	113	ALA	0	-0.028	-0.011	22.311	-0.330	-0.330	0.000	0.000	0.000	0.000
81	A	114	SER	0	-0.048	-0.025	23.363	0.015	0.015	0.000	0.000	0.000	0.000
82	A	115	MET	0	0.009	0.012	21.944	0.344	0.344	0.000	0.000	0.000	0.000
83	A	116	LYS	1	0.754	0.858	16.322	15.600	15.600	0.000	0.000	0.000	0.000
84	A	117	LEU	0	-0.004	0.016	17.879	0.613	0.613	0.000	0.000	0.000	0.000
85	A	118	LEU	0	0.002	-0.015	17.578	-0.900	-0.900	0.000	0.000	0.000	0.000
86	A	119	LYS	1	0.810	0.919	12.834	18.700	18.700	0.000	0.000	0.000	0.000
87	A	120	VAL	0	-0.009	-0.014	17.316	-0.258	-0.258	0.000	0.000	0.000	0.000
88	A	121	ARG	1	0.927	0.970	12.671	17.599	17.599	0.000	0.000	0.000	0.000
89	A	122	SER	0	0.020	0.001	16.661	-0.217	-0.217	0.000	0.000	0.000	0.000
90	A	123	LYS	1	0.832	0.915	19.490	10.711	10.711	0.000	0.000	0.000	0.000
91	A	124	VAL	0	0.012	0.022	23.307	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	125	ILE	0	-0.022	-0.021	26.258	0.060	0.060	0.000	0.000	0.000	0.000
93	A	126	ALA	0	0.028	0.027	29.528	0.054	0.054	0.000	0.000	0.000	0.000
94	A	127	PRO	0	0.040	0.004	33.053	0.018	0.018	0.000	0.000	0.000	0.000
95	A	128	GLY	0	0.047	0.024	36.564	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	129	ASN	0	-0.005	0.003	34.368	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	130	ARG	1	0.954	0.988	31.512	8.687	8.687	0.000	0.000	0.000	0.000
98	A	131	ILE	0	-0.007	-0.003	27.637	-0.207	-0.207	0.000	0.000	0.000	0.000
99	A	132	GLN	0	0.026	0.021	26.172	0.410	0.410	0.000	0.000	0.000	0.000
100	A	133	LEU	0	0.005	-0.008	23.590	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	134	GLY	0	0.050	0.033	20.576	0.087	0.087	0.000	0.000	0.000	0.000
102	A	135	THR	0	0.007	-0.022	18.478	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	136	HIS	0	-0.033	-0.042	12.296	0.523	0.523	0.000	0.000	0.000	0.000
104	A	137	ASP	-1	-0.751	-0.853	13.736	-16.146	-16.146	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.039	-0.019	15.400	0.012	0.012	0.000	0.000	0.000	0.000
106	A	139	ARG	1	0.814	0.889	17.928	14.418	14.418	0.000	0.000	0.000	0.000
107	A	140	THR	0	-0.038	-0.034	21.084	-0.152	-0.152	0.000	0.000	0.000	0.000
108	A	141	PHE	0	0.005	0.016	22.364	0.284	0.284	0.000	0.000	0.000	0.000
109	A	142	ILE	0	-0.017	-0.024	26.750	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	143	THR	0	-0.011	-0.004	28.894	0.154	0.154	0.000	0.000	0.000	0.000
111	A	144	ASP	-1	-0.833	-0.912	31.487	-8.258	-8.258	0.000	0.000	0.000	0.000
112	A	145	ASP	-1	-0.745	-0.836	30.978	-9.114	-9.114	0.000	0.000	0.000	0.000
113	A	146	LYS	1	0.869	0.918	30.033	7.582	7.582	0.000	0.000	0.000	0.000
114	A	147	SER	0	-0.077	-0.070	29.937	-0.272	-0.272	0.000	0.000	0.000	0.000
115	A	148	ILE	0	0.003	0.006	24.701	-0.318	-0.318	0.000	0.000	0.000	0.000
116	A	149	LYS	1	0.845	0.918	23.572	10.017	10.017	0.000	0.000	0.000	0.000
117	A	150	VAL	0	0.022	0.009	17.866	-0.193	-0.193	0.000	0.000	0.000	0.000
118	A	151	GLY	0	-0.010	-0.016	17.673	0.032	0.032	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.751	-0.859	18.738	-11.677	-11.677	0.000	0.000	0.000	0.000
120	A	153	VAL	0	-0.025	-0.014	17.824	-0.485	-0.485	0.000	0.000	0.000	0.000
121	A	154	LEU	0	-0.009	0.010	20.556	0.559	0.559	0.000	0.000	0.000	0.000
122	A	155	ALA	0	0.017	0.007	21.802	-0.642	-0.642	0.000	0.000	0.000	0.000
123	A	156	VAL	0	-0.007	-0.016	22.247	0.470	0.470	0.000	0.000	0.000	0.000
124	A	157	SER	0	0.014	-0.014	24.371	-0.431	-0.431	0.000	0.000	0.000	0.000
125	A	158	VAL	0	-0.038	-0.024	22.398	-0.154	-0.154	0.000	0.000	0.000	0.000
126	A	159	PRO	0	-0.022	-0.025	25.225	0.040	0.040	0.000	0.000	0.000	0.000
127	A	160	ASP	-1	-0.787	-0.861	28.711	-9.423	-9.423	0.000	0.000	0.000	0.000
128	A	161	MET	0	-0.065	-0.011	23.791	-0.074	-0.074	0.000	0.000	0.000	0.000
129	A	162	LYS	1	0.878	0.946	27.323	9.033	9.033	0.000	0.000	0.000	0.000
130	A	163	ILE	0	0.011	0.001	26.157	-0.254	-0.254	0.000	0.000	0.000	0.000
131	A	164	SER	0	0.000	-0.003	27.599	0.255	0.255	0.000	0.000	0.000	0.000
132	A	165	GLU	-1	-0.784	-0.877	26.916	-9.838	-9.838	0.000	0.000	0.000	0.000
133	A	166	ILE	0	-0.040	-0.019	24.914	-0.386	-0.386	0.000	0.000	0.000	0.000
134	A	167	ILE	0	-0.023	0.003	21.296	0.336	0.336	0.000	0.000	0.000	0.000
135	A	168	LYS	1	0.844	0.915	22.499	10.024	10.024	0.000	0.000	0.000	0.000
136	A	169	MET	0	-0.002	0.000	16.701	0.004	0.004	0.000	0.000	0.000	0.000
137	A	170	GLN	0	-0.064	-0.030	22.102	0.290	0.290	0.000	0.000	0.000	0.000
138	A	171	PRO	0	0.037	-0.008	24.246	-0.295	-0.295	0.000	0.000	0.000	0.000
139	A	172	GLY	0	-0.003	0.012	25.946	0.291	0.291	0.000	0.000	0.000	0.000
140	A	173	ASN	0	-0.032	-0.020	23.298	0.212	0.212	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.855	0.935	20.243	13.027	13.027	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.007	-0.013	16.642	0.026	0.026	0.000	0.000	0.000	0.000
143	A	176	TYR	0	0.020	-0.010	10.081	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	177	ILE	0	-0.035	-0.001	9.606	0.325	0.325	0.000	0.000	0.000	0.000
145	A	178	THR	0	0.023	0.002	7.873	-0.708	-0.708	0.000	0.000	0.000	0.000
146	A	179	ALA	0	-0.001	-0.004	5.196	-3.740	-3.740	0.000	0.000	0.000	0.000
147	A	180	GLY	0	0.028	0.016	5.668	2.908	2.908	0.000	0.000	0.000	0.000
148	A	181	SER	0	0.009	-0.010	7.661	-1.415	-1.415	0.000	0.000	0.000	0.000
149	A	182	HIS	1	0.887	0.927	9.898	20.308	20.308	0.000	0.000	0.000	0.000
150	A	183	VAL	0	0.008	0.017	5.171	1.116	1.116	0.000	0.000	0.000	0.000
151	A	184	ASN	0	-0.026	-0.012	8.372	0.855	0.855	0.000	0.000	0.000	0.000
152	A	185	GLN	0	0.044	0.063	10.251	2.885	2.885	0.000	0.000	0.000	0.000
153	A	186	THR	0	-0.022	-0.033	13.444	0.207	0.207	0.000	0.000	0.000	0.000
154	A	187	GLY	0	0.005	0.014	16.482	0.127	0.127	0.000	0.000	0.000	0.000
155	A	188	THR	0	-0.044	-0.057	19.182	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	189	ILE	0	-0.026	0.006	19.906	0.113	0.113	0.000	0.000	0.000	0.000
157	A	190	SER	0	-0.015	-0.013	22.678	0.454	0.454	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.881	0.923	23.968	11.561	11.561	0.000	0.000	0.000	0.000
159	A	192	ILE	0	-0.016	-0.013	21.363	-0.587	-0.587	0.000	0.000	0.000	0.000
160	A	193	GLU	-1	-0.796	-0.865	22.305	-11.042	-11.042	0.000	0.000	0.000	0.000
161	A	194	ALA	0	-0.002	0.003	22.252	-0.460	-0.460	0.000	0.000	0.000	0.000
162	A	195	LYS	1	0.886	0.927	23.094	10.385	10.385	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.900	-0.938	23.159	-9.914	-9.914	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.050	0.029	23.783	0.252	0.252	0.000	0.000	0.000	0.000
165	A	198	SER	0	-0.009	-0.017	19.821	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	199	SER	0	-0.004	-0.012	19.399	-0.245	-0.245	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.067	0.061	17.734	-0.665	-0.665	0.000	0.000	0.000	0.000
168	A	201	ASN	0	-0.111	-0.066	18.540	0.251	0.251	0.000	0.000	0.000	0.000
169	A	202	LEU	0	0.008	0.005	16.588	-0.841	-0.841	0.000	0.000	0.000	0.000
170	A	203	VAL	0	-0.034	-0.014	17.549	0.770	0.770	0.000	0.000	0.000	0.000
171	A	204	HIS	0	-0.006	-0.028	18.414	-0.753	-0.753	0.000	0.000	0.000	0.000
172	A	205	PHE	0	-0.001	-0.001	16.210	0.263	0.263	0.000	0.000	0.000	0.000
173	A	206	GLN	0	-0.018	-0.021	21.446	0.317	0.317	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.745	-0.843	20.623	-12.893	-12.893	0.000	0.000	0.000	0.000
175	A	208	GLY	0	0.023	0.023	21.357	-0.391	-0.391	0.000	0.000	0.000	0.000
176	A	209	PHE	0	-0.043	-0.021	14.886	-0.418	-0.418	0.000	0.000	0.000	0.000
177	A	210	SER	0	0.003	0.000	17.751	0.272	0.272	0.000	0.000	0.000	0.000
178	A	211	THR	0	0.012	0.001	12.206	-1.046	-1.046	0.000	0.000	0.000	0.000
179	A	212	ILE	0	0.047	0.031	10.640	0.801	0.801	0.000	0.000	0.000	0.000
180	A	213	LYS	1	0.998	0.984	13.568	12.226	12.226	0.000	0.000	0.000	0.000
181	A	214	ASP	-1	-0.905	-0.938	10.629	-17.847	-17.847	0.000	0.000	0.000	0.000
182	A	215	HIS	0	0.021	0.003	8.093	-0.817	-0.817	0.000	0.000	0.000	0.000
183	A	216	VAL	0	0.005	0.031	10.550	-0.425	-0.425	0.000	0.000	0.000	0.000
184	A	217	PHE	0	-0.003	0.001	12.750	0.465	0.465	0.000	0.000	0.000	0.000
185	A	218	MET	0	-0.012	0.012	14.745	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	219	ILE	0	0.003	-0.013	16.689	-0.165	-0.165	0.000	0.000	0.000	0.000
187	A	220	GLY	0	-0.002	-0.010	19.549	0.300	0.300	0.000	0.000	0.000	0.000
188	A	221	SER	0	-0.006	-0.004	23.141	0.027	0.027	0.000	0.000	0.000	0.000
189	A	222	SER	0	0.017	-0.007	26.379	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	223	LYS	1	0.824	0.912	28.743	10.243	10.243	0.000	0.000	0.000	0.000
191	A	224	PHE	0	0.041	0.032	23.934	0.032	0.032	0.000	0.000	0.000	0.000
192	A	225	SER	0	0.009	-0.011	24.245	-0.365	-0.365	0.000	0.000	0.000	0.000
193	A	226	PHE	0	0.001	0.023	18.479	0.196	0.196	0.000	0.000	0.000	0.000
194	A	227	VAL	0	0.034	0.028	20.482	0.169	0.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:LYS)