FMO DATABASE

FMODB ID: NN4MQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2063510.815291
FMO2-HF: Nuclear repulsion	1988580.716587
FMO2-HF: Total energy	-74930.098704
FMO2-MP2: Total energy	-75149.25929

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.
67.097	71.692	15.679	-7.606	-12.669	-0.085

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 : 0.925 / q_NPA : 0.967

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	-0.025	0.004	3.162	1.710	4.225	0.015	-1.139	-1.392	0.004
4	A	37	SER	0	-0.033	-0.009	6.023	3.796	3.796	0.000	0.000	0.000	0.000
5	A	38	VAL	0	0.041	0.030	6.260	-1.459	-1.459	0.000	0.000	0.000	0.000
6	A	39	THR	0	-0.017	-0.006	8.934	2.529	2.529	0.000	0.000	0.000	0.000
7	A	40	LEU	0	0.083	0.042	12.150	-1.063	-1.063	0.000	0.000	0.000	0.000
8	A	41	LEU	0	-0.005	-0.011	14.590	0.010	0.010	0.000	0.000	0.000	0.000
9	A	42	SER	0	-0.085	-0.049	10.530	-0.672	-0.672	0.000	0.000	0.000	0.000
10	A	43	ILE	0	0.111	0.066	9.346	-0.480	-0.480	0.000	0.000	0.000	0.000
11	A	44	ILE	0	0.010	0.004	11.682	0.385	0.385	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.934	0.968	13.669	20.049	20.049	0.000	0.000	0.000	0.000
13	A	46	ASP	-1	-0.917	-0.957	8.360	-31.916	-31.916	0.000	0.000	0.000	0.000
14	A	47	TYR	0	0.005	-0.001	11.335	0.742	0.742	0.000	0.000	0.000	0.000
15	A	48	LEU	0	0.018	0.001	13.517	0.798	0.798	0.000	0.000	0.000	0.000
16	A	49	LYS	1	0.913	0.946	11.898	23.379	23.379	0.000	0.000	0.000	0.000
17	A	50	LEU	0	-0.042	0.003	11.856	0.606	0.606	0.000	0.000	0.000	0.000
18	A	51	SER	0	-0.058	-0.019	15.647	1.005	1.005	0.000	0.000	0.000	0.000
19	A	52	ASP	-1	-0.802	-0.892	18.171	-14.035	-14.035	0.000	0.000	0.000	0.000
20	A	53	LYS	1	0.946	0.973	19.139	13.665	13.665	0.000	0.000	0.000	0.000
21	A	54	GLU	-1	-0.833	-0.917	16.326	-17.169	-17.169	0.000	0.000	0.000	0.000
22	A	55	ARG	1	0.721	0.837	18.135	15.214	15.214	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.848	-0.908	21.277	-12.143	-12.143	0.000	0.000	0.000	0.000
24	A	57	ALA	0	0.015	0.016	17.875	0.238	0.238	0.000	0.000	0.000	0.000
25	A	58	ALA	0	-0.009	-0.013	19.844	0.172	0.172	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.917	0.941	21.762	12.185	12.185	0.000	0.000	0.000	0.000
27	A	60	ILE	0	0.026	0.002	21.665	0.441	0.441	0.000	0.000	0.000	0.000
28	A	61	LEU	0	0.013	0.004	19.455	0.261	0.261	0.000	0.000	0.000	0.000
29	A	62	ALA	0	-0.027	-0.011	22.809	0.428	0.428	0.000	0.000	0.000	0.000
30	A	63	ASN	0	-0.004	0.010	25.979	0.683	0.683	0.000	0.000	0.000	0.000
31	A	64	GLY	0	-0.003	0.007	26.457	0.278	0.278	0.000	0.000	0.000	0.000
32	A	65	LEU	0	-0.048	-0.016	25.485	0.167	0.167	0.000	0.000	0.000	0.000
33	A	66	VAL	0	0.008	0.012	19.374	-0.327	-0.327	0.000	0.000	0.000	0.000
34	A	67	LYS	1	0.883	0.956	21.921	11.903	11.903	0.000	0.000	0.000	0.000
35	A	68	VAL	0	0.038	0.016	17.306	-0.705	-0.705	0.000	0.000	0.000	0.000
36	A	69	ASP	-1	-0.776	-0.868	19.104	-14.799	-14.799	0.000	0.000	0.000	0.000
37	A	70	GLY	0	0.031	0.016	21.337	0.508	0.508	0.000	0.000	0.000	0.000
38	A	71	LYS	1	0.949	0.987	23.437	12.432	12.432	0.000	0.000	0.000	0.000
39	A	72	THR	0	0.006	-0.004	23.352	-0.538	-0.538	0.000	0.000	0.000	0.000
40	A	73	VAL	0	-0.040	-0.022	19.754	0.249	0.249	0.000	0.000	0.000	0.000
41	A	74	ARG	1	0.907	0.931	22.387	11.120	11.120	0.000	0.000	0.000	0.000
42	A	75	GLU	-1	-0.873	-0.922	19.888	-14.038	-14.038	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.990	0.979	18.359	15.468	15.468	0.000	0.000	0.000	0.000
44	A	77	LYS	1	0.893	0.921	16.290	13.751	13.751	0.000	0.000	0.000	0.000
45	A	78	PHE	0	0.014	0.024	16.004	-0.338	-0.338	0.000	0.000	0.000	0.000
46	A	79	ALA	0	0.010	0.011	12.183	-0.737	-0.737	0.000	0.000	0.000	0.000
47	A	80	VAL	0	-0.008	-0.002	11.186	1.128	1.128	0.000	0.000	0.000	0.000
48	A	81	GLY	0	0.061	0.005	9.567	-2.302	-2.302	0.000	0.000	0.000	0.000
49	A	82	PHE	0	0.029	0.018	9.047	1.020	1.020	0.000	0.000	0.000	0.000
50	A	83	MET	0	-0.034	-0.003	10.752	1.385	1.385	0.000	0.000	0.000	0.000
51	A	84	ASP	-1	-0.812	-0.886	13.823	-17.465	-17.465	0.000	0.000	0.000	0.000
52	A	85	VAL	0	0.005	-0.004	15.717	-0.683	-0.683	0.000	0.000	0.000	0.000
53	A	86	ILE	0	-0.003	-0.002	14.217	0.355	0.355	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.923	-0.976	18.300	-11.893	-11.893	0.000	0.000	0.000	0.000
55	A	88	ILE	0	0.024	0.004	17.646	-0.123	-0.123	0.000	0.000	0.000	0.000
56	A	89	ASN	0	-0.027	-0.027	22.258	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	90	GLY	0	0.035	0.030	25.753	0.285	0.285	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.855	-0.923	23.142	-12.114	-12.114	0.000	0.000	0.000	0.000
59	A	92	SER	0	-0.005	-0.005	21.783	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	93	TYR	0	0.002	0.006	16.650	0.127	0.127	0.000	0.000	0.000	0.000
61	A	94	ARG	1	0.782	0.889	14.725	16.447	16.447	0.000	0.000	0.000	0.000
62	A	95	VAL	0	-0.017	0.005	9.942	-1.125	-1.125	0.000	0.000	0.000	0.000
63	A	96	VAL	0	0.005	-0.017	10.753	1.197	1.197	0.000	0.000	0.000	0.000
64	A	97	TYR	0	-0.034	-0.052	4.085	-0.272	-0.094	-0.001	-0.020	-0.156	0.000
65	A	98	ASN	0	0.051	0.031	4.474	-1.383	-1.246	-0.001	-0.004	-0.132	0.000
66	A	99	ASP	-1	-0.780	-0.903	6.442	-30.176	-30.176	0.000	0.000	0.000	0.000
67	A	100	GLN	0	-0.083	-0.037	2.736	-3.111	-1.970	0.285	-0.524	-0.902	-0.003
68	A	101	GLY	0	0.034	0.013	2.004	-22.659	-23.028	8.541	-3.476	-4.695	-0.055
69	A	102	ALA	0	-0.072	-0.040	1.873	-8.250	-7.574	6.807	-2.518	-4.966	-0.030
70	A	103	LEU	0	0.001	0.010	3.620	7.878	8.195	0.033	0.075	-0.426	-0.001
71	A	104	VAL	0	0.007	0.003	6.234	-1.069	-1.069	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.016	-0.004	9.147	1.839	1.839	0.000	0.000	0.000	0.000
73	A	106	MET	0	-0.005	0.012	12.905	-0.653	-0.653	0.000	0.000	0.000	0.000
74	A	107	LYS	1	0.850	0.926	15.242	14.586	14.586	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.797	-0.901	18.898	-15.149	-15.149	0.000	0.000	0.000	0.000
76	A	109	THR	0	-0.026	-0.019	21.021	0.657	0.657	0.000	0.000	0.000	0.000
77	A	110	LYS	1	0.923	0.938	24.361	11.765	11.765	0.000	0.000	0.000	0.000
78	A	111	GLU	-1	-0.914	-0.941	26.755	-10.351	-10.351	0.000	0.000	0.000	0.000
79	A	112	ARG	1	0.990	0.985	22.483	13.005	13.005	0.000	0.000	0.000	0.000
80	A	113	ALA	0	-0.032	-0.014	22.209	-0.337	-0.337	0.000	0.000	0.000	0.000
81	A	114	SER	0	-0.035	0.001	23.288	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	115	MET	0	0.015	0.024	21.638	0.317	0.317	0.000	0.000	0.000	0.000
83	A	116	LYS	1	0.771	0.865	16.391	15.588	15.588	0.000	0.000	0.000	0.000
84	A	117	LEU	0	-0.034	0.011	17.616	0.618	0.618	0.000	0.000	0.000	0.000
85	A	118	LEU	0	-0.002	-0.006	17.253	-0.894	-0.894	0.000	0.000	0.000	0.000
86	A	119	LYS	1	0.893	0.965	13.015	18.603	18.603	0.000	0.000	0.000	0.000
87	A	120	VAL	0	0.001	0.000	17.432	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	121	ARG	1	0.973	0.980	12.971	17.158	17.158	0.000	0.000	0.000	0.000
89	A	122	SER	0	-0.036	-0.013	17.042	0.065	0.065	0.000	0.000	0.000	0.000
90	A	123	LYS	1	0.899	0.924	19.890	10.835	10.835	0.000	0.000	0.000	0.000
91	A	124	VAL	0	0.029	0.034	23.640	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	125	ILE	0	-0.036	-0.023	26.508	0.101	0.101	0.000	0.000	0.000	0.000
93	A	126	ALA	0	0.027	0.025	29.630	0.087	0.087	0.000	0.000	0.000	0.000
94	A	127	PRO	0	0.027	-0.008	32.943	0.017	0.017	0.000	0.000	0.000	0.000
95	A	128	GLY	0	0.032	0.013	36.393	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	129	ASN	0	-0.038	-0.014	33.966	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	130	ARG	1	1.041	1.038	32.305	8.568	8.568	0.000	0.000	0.000	0.000
98	A	131	ILE	0	-0.021	-0.015	27.475	-0.174	-0.174	0.000	0.000	0.000	0.000
99	A	132	GLN	0	-0.013	0.003	26.258	0.298	0.298	0.000	0.000	0.000	0.000
100	A	133	LEU	0	-0.005	-0.011	23.597	-0.245	-0.245	0.000	0.000	0.000	0.000
101	A	134	GLY	0	0.050	0.026	20.678	0.079	0.079	0.000	0.000	0.000	0.000
102	A	135	THR	0	0.018	-0.023	18.698	-0.118	-0.118	0.000	0.000	0.000	0.000
103	A	136	HIS	0	-0.069	-0.048	12.220	0.561	0.561	0.000	0.000	0.000	0.000
104	A	137	ASP	-1	-0.748	-0.870	13.880	-15.973	-15.973	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.049	-0.022	15.753	0.161	0.161	0.000	0.000	0.000	0.000
106	A	139	ARG	1	0.851	0.927	18.181	14.616	14.616	0.000	0.000	0.000	0.000
107	A	140	THR	0	-0.022	-0.016	21.313	-0.184	-0.184	0.000	0.000	0.000	0.000
108	A	141	PHE	0	0.003	0.009	22.645	0.243	0.243	0.000	0.000	0.000	0.000
109	A	142	ILE	0	-0.021	-0.015	26.742	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	143	THR	0	-0.006	0.006	28.630	0.223	0.223	0.000	0.000	0.000	0.000
111	A	144	ASP	-1	-0.841	-0.925	31.086	-8.241	-8.241	0.000	0.000	0.000	0.000
112	A	145	ASP	-1	-0.806	-0.880	30.858	-9.024	-9.024	0.000	0.000	0.000	0.000
113	A	146	LYS	1	0.933	0.957	30.309	7.634	7.634	0.000	0.000	0.000	0.000
114	A	147	SER	0	-0.120	-0.093	30.060	-0.242	-0.242	0.000	0.000	0.000	0.000
115	A	148	ILE	0	0.030	0.022	24.843	-0.309	-0.309	0.000	0.000	0.000	0.000
116	A	149	LYS	1	0.868	0.944	23.801	10.022	10.022	0.000	0.000	0.000	0.000
117	A	150	VAL	0	0.024	0.009	18.100	-0.194	-0.194	0.000	0.000	0.000	0.000
118	A	151	GLY	0	-0.029	-0.021	17.771	0.031	0.031	0.000	0.000	0.000	0.000
119	A	152	ASP	-1	-0.751	-0.845	18.823	-11.666	-11.666	0.000	0.000	0.000	0.000
120	A	153	VAL	0	-0.021	-0.016	17.997	-0.474	-0.474	0.000	0.000	0.000	0.000
121	A	154	LEU	0	-0.017	0.008	20.793	0.638	0.638	0.000	0.000	0.000	0.000
122	A	155	ALA	0	0.031	0.021	21.614	-0.669	-0.669	0.000	0.000	0.000	0.000
123	A	156	VAL	0	-0.003	-0.013	22.045	0.539	0.539	0.000	0.000	0.000	0.000
124	A	157	SER	0	0.021	0.019	24.210	-0.457	-0.457	0.000	0.000	0.000	0.000
125	A	158	VAL	0	-0.023	-0.028	22.285	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	159	PRO	0	-0.039	-0.029	25.124	0.036	0.036	0.000	0.000	0.000	0.000
127	A	160	ASP	-1	-0.845	-0.924	28.579	-9.576	-9.576	0.000	0.000	0.000	0.000
128	A	161	MET	0	-0.061	-0.023	23.581	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	162	LYS	1	0.939	0.990	27.081	8.919	8.919	0.000	0.000	0.000	0.000
130	A	163	ILE	0	-0.009	-0.017	26.016	-0.302	-0.302	0.000	0.000	0.000	0.000
131	A	164	SER	0	-0.059	-0.025	27.231	0.323	0.323	0.000	0.000	0.000	0.000
132	A	165	GLU	-1	-0.845	-0.928	26.467	-9.648	-9.648	0.000	0.000	0.000	0.000
133	A	166	ILE	0	0.015	0.005	25.078	-0.390	-0.390	0.000	0.000	0.000	0.000
134	A	167	ILE	0	-0.054	-0.033	21.337	0.380	0.380	0.000	0.000	0.000	0.000
135	A	168	LYS	1	0.851	0.917	22.830	10.200	10.200	0.000	0.000	0.000	0.000
136	A	169	MET	0	0.013	-0.009	16.827	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	170	GLN	0	-0.042	-0.018	22.308	0.281	0.281	0.000	0.000	0.000	0.000
138	A	171	PRO	0	0.019	-0.017	24.576	-0.311	-0.311	0.000	0.000	0.000	0.000
139	A	172	GLY	0	-0.003	0.008	25.967	0.305	0.305	0.000	0.000	0.000	0.000
140	A	173	ASN	0	-0.047	-0.020	23.571	0.308	0.308	0.000	0.000	0.000	0.000
141	A	174	LYS	1	0.969	0.990	19.971	12.891	12.891	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.020	-0.020	16.579	0.045	0.045	0.000	0.000	0.000	0.000
143	A	176	TYR	0	0.006	-0.016	9.936	-0.177	-0.177	0.000	0.000	0.000	0.000
144	A	177	ILE	0	-0.013	0.006	9.975	0.205	0.205	0.000	0.000	0.000	0.000
145	A	178	THR	0	0.018	-0.002	7.980	-0.859	-0.859	0.000	0.000	0.000	0.000
146	A	179	ALA	0	-0.008	-0.005	5.181	-3.919	-3.919	0.000	0.000	0.000	0.000
147	A	180	GLY	0	0.012	0.007	5.452	3.095	3.095	0.000	0.000	0.000	0.000
148	A	181	SER	0	0.010	-0.012	7.426	-1.723	-1.723	0.000	0.000	0.000	0.000
149	A	182	HIS	1	0.873	0.927	9.570	19.750	19.750	0.000	0.000	0.000	0.000
150	A	183	VAL	0	0.000	0.012	5.265	1.084	1.084	0.000	0.000	0.000	0.000
151	A	184	ASN	0	-0.013	-0.002	8.521	0.932	0.932	0.000	0.000	0.000	0.000
152	A	185	GLN	0	0.070	0.078	10.310	2.771	2.771	0.000	0.000	0.000	0.000
153	A	186	THR	0	-0.038	-0.043	13.565	0.175	0.175	0.000	0.000	0.000	0.000
154	A	187	GLY	0	0.028	0.022	16.624	0.120	0.120	0.000	0.000	0.000	0.000
155	A	188	THR	0	-0.033	-0.017	19.620	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	189	ILE	0	-0.037	-0.001	20.047	0.042	0.042	0.000	0.000	0.000	0.000
157	A	190	SER	0	-0.007	-0.018	22.786	0.457	0.457	0.000	0.000	0.000	0.000
158	A	191	LYS	1	0.940	0.973	23.874	11.334	11.334	0.000	0.000	0.000	0.000
159	A	192	ILE	0	0.010	0.008	21.552	-0.563	-0.563	0.000	0.000	0.000	0.000
160	A	193	GLU	-1	-0.864	-0.925	22.394	-11.058	-11.058	0.000	0.000	0.000	0.000
161	A	194	ALA	0	-0.011	-0.009	22.157	-0.517	-0.517	0.000	0.000	0.000	0.000
162	A	195	LYS	1	0.944	0.978	23.362	10.139	10.139	0.000	0.000	0.000	0.000
163	A	196	GLU	-1	-0.917	-0.956	23.925	-9.868	-9.868	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.034	0.013	23.913	0.125	0.125	0.000	0.000	0.000	0.000
165	A	198	SER	0	0.012	0.003	20.058	-0.118	-0.118	0.000	0.000	0.000	0.000
166	A	199	SER	0	-0.001	-0.020	19.888	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.076	0.059	17.941	-0.679	-0.679	0.000	0.000	0.000	0.000
168	A	201	ASN	0	-0.134	-0.079	18.337	0.320	0.320	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.033	-0.013	17.000	-0.801	-0.801	0.000	0.000	0.000	0.000
170	A	203	VAL	0	-0.026	-0.010	17.444	0.752	0.752	0.000	0.000	0.000	0.000
171	A	204	HIS	0	-0.023	-0.022	18.449	-0.735	-0.735	0.000	0.000	0.000	0.000
172	A	205	PHE	0	0.010	-0.003	16.618	0.203	0.203	0.000	0.000	0.000	0.000
173	A	206	GLN	0	0.014	-0.009	21.588	0.086	0.086	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.840	-0.918	20.401	-13.214	-13.214	0.000	0.000	0.000	0.000
175	A	208	GLY	0	-0.006	0.013	21.848	-0.217	-0.217	0.000	0.000	0.000	0.000
176	A	209	PHE	0	-0.035	-0.020	15.258	-0.538	-0.538	0.000	0.000	0.000	0.000
177	A	210	SER	0	0.013	0.001	17.865	0.259	0.259	0.000	0.000	0.000	0.000
178	A	211	THR	0	0.000	0.000	12.634	-0.905	-0.905	0.000	0.000	0.000	0.000
179	A	212	ILE	0	0.039	0.026	10.649	0.878	0.878	0.000	0.000	0.000	0.000
180	A	213	LYS	1	1.021	0.997	13.575	12.132	12.132	0.000	0.000	0.000	0.000
181	A	214	ASP	-1	-0.920	-0.953	10.851	-18.018	-18.018	0.000	0.000	0.000	0.000
182	A	215	HIS	0	-0.022	-0.014	7.842	-1.101	-1.101	0.000	0.000	0.000	0.000
183	A	216	VAL	0	-0.004	0.018	10.700	-0.506	-0.506	0.000	0.000	0.000	0.000
184	A	217	PHE	0	-0.024	-0.013	12.748	0.596	0.596	0.000	0.000	0.000	0.000
185	A	218	MET	0	-0.009	0.003	14.767	-0.138	-0.138	0.000	0.000	0.000	0.000
186	A	219	ILE	0	0.014	-0.011	16.612	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	220	GLY	0	-0.007	0.001	19.507	0.286	0.286	0.000	0.000	0.000	0.000
188	A	221	SER	0	-0.036	-0.017	23.134	0.104	0.104	0.000	0.000	0.000	0.000
189	A	222	SER	0	0.040	0.001	26.434	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	223	LYS	1	0.877	0.960	28.209	10.315	10.315	0.000	0.000	0.000	0.000
191	A	224	PHE	0	0.046	0.022	23.365	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	225	SER	0	-0.003	-0.011	24.120	-0.397	-0.397	0.000	0.000	0.000	0.000
193	A	226	PHE	0	0.000	0.006	17.805	0.116	0.116	0.000	0.000	0.000	0.000
194	A	227	VAL	0	-0.020	-0.003	20.341	0.121	0.121	0.000	0.000	0.000	0.000

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