FMO DATABASE

FMODB ID: K3NQ3

Calculation Name: 3X2R-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3X2R

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1693605.323416
FMO2-HF: Nuclear repulsion	1620244.888927
FMO2-HF: Total energy	-73360.434489
FMO2-MP2: Total energy	-73574.963591

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(D:48:LYS)

Summations of interaction energy for fragment #1(D:48: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.
-29.867	-25.412	11.087	-5.383	-10.163	-0.01

Interaction energy analysis for fragmet #1(D:48:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.983 / 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	D	50	PHE	0	-0.029	-0.018	3.791	-2.377	0.167	-0.029	-1.265	-1.250	0.005
4	D	51	VAL	0	0.038	0.032	6.245	2.241	2.241	0.000	0.000	0.000	0.000
5	D	52	SER	0	-0.010	-0.024	8.633	-0.535	-0.535	0.000	0.000	0.000	0.000
6	D	53	VAL	0	-0.005	-0.002	12.016	0.534	0.534	0.000	0.000	0.000	0.000
7	D	54	TYR	0	0.014	0.010	14.445	-0.169	-0.169	0.000	0.000	0.000	0.000
8	D	55	ASN	0	-0.001	-0.019	18.005	0.339	0.339	0.000	0.000	0.000	0.000
9	D	56	ILE	0	-0.004	0.013	17.752	-0.164	-0.164	0.000	0.000	0.000	0.000
10	D	57	GLN	0	-0.055	-0.029	20.931	0.078	0.078	0.000	0.000	0.000	0.000
11	D	58	ASP	-1	-0.831	-0.932	24.610	-10.392	-10.392	0.000	0.000	0.000	0.000
12	D	59	GLU	-1	-0.851	-0.899	26.556	-10.763	-10.763	0.000	0.000	0.000	0.000
13	D	60	THR	0	0.021	0.008	29.451	0.390	0.390	0.000	0.000	0.000	0.000
14	D	61	GLY	0	-0.017	-0.001	31.473	0.290	0.290	0.000	0.000	0.000	0.000
15	D	62	GLN	0	-0.041	-0.016	33.575	0.488	0.488	0.000	0.000	0.000	0.000
16	D	63	PHE	0	-0.009	-0.022	34.559	-0.255	-0.255	0.000	0.000	0.000	0.000
17	D	64	LYS	1	0.831	0.922	33.793	9.202	9.202	0.000	0.000	0.000	0.000
18	D	65	PRO	0	0.038	0.030	38.582	0.121	0.121	0.000	0.000	0.000	0.000
19	D	66	TYR	0	0.031	0.020	42.269	-0.042	-0.042	0.000	0.000	0.000	0.000
20	D	67	PRO	0	0.008	-0.027	44.396	-0.024	-0.024	0.000	0.000	0.000	0.000
21	D	68	ALA	0	-0.058	-0.006	40.132	0.009	0.009	0.000	0.000	0.000	0.000
22	D	69	SER	0	0.054	0.023	40.223	0.145	0.145	0.000	0.000	0.000	0.000
23	D	70	ASN	0	0.052	0.027	40.262	-0.107	-0.107	0.000	0.000	0.000	0.000
24	D	71	PHE	0	-0.005	-0.008	38.243	-0.058	-0.058	0.000	0.000	0.000	0.000
25	D	72	SER	0	-0.091	-0.042	35.862	-0.273	-0.273	0.000	0.000	0.000	0.000
26	D	73	THR	0	0.085	0.045	30.990	0.231	0.231	0.000	0.000	0.000	0.000
27	D	74	ALA	0	-0.037	-0.013	33.738	0.003	0.003	0.000	0.000	0.000	0.000
28	D	75	VAL	0	0.008	-0.004	27.403	-0.132	-0.132	0.000	0.000	0.000	0.000
29	D	76	PRO	0	-0.012	-0.004	25.522	0.044	0.044	0.000	0.000	0.000	0.000
30	D	77	GLN	0	0.054	0.030	26.069	-0.007	-0.007	0.000	0.000	0.000	0.000
31	D	78	SER	0	0.000	0.001	22.135	-0.187	-0.187	0.000	0.000	0.000	0.000
32	D	79	ALA	0	0.045	0.022	19.766	-0.827	-0.827	0.000	0.000	0.000	0.000
33	D	80	THR	0	0.022	0.014	16.725	0.205	0.205	0.000	0.000	0.000	0.000
34	D	81	ALA	0	0.013	0.017	16.550	-0.499	-0.499	0.000	0.000	0.000	0.000
35	D	82	MET	0	0.007	0.006	15.599	-1.099	-1.099	0.000	0.000	0.000	0.000
36	D	83	LEU	0	0.044	0.029	13.077	-0.851	-0.851	0.000	0.000	0.000	0.000
37	D	84	VAL	0	0.022	0.013	11.678	-1.562	-1.562	0.000	0.000	0.000	0.000
38	D	85	THR	0	0.023	-0.020	10.982	-2.239	-2.239	0.000	0.000	0.000	0.000
39	D	86	ALA	0	0.044	0.040	11.727	-1.353	-1.353	0.000	0.000	0.000	0.000
40	D	87	LEU	0	0.001	0.008	8.349	-1.485	-1.485	0.000	0.000	0.000	0.000
41	D	88	LYS	1	0.907	0.958	5.799	36.892	36.892	0.000	0.000	0.000	0.000
42	D	89	ASP	-1	-0.874	-0.948	6.993	-32.051	-32.051	0.000	0.000	0.000	0.000
43	D	90	SER	0	-0.042	-0.019	8.590	0.507	0.507	0.000	0.000	0.000	0.000
44	D	91	ARG	1	0.697	0.873	3.236	35.020	35.670	0.025	-0.133	-0.543	-0.001
45	D	92	TRP	0	0.049	-0.001	2.025	-3.301	-2.789	7.632	-4.001	-4.144	-0.005
46	D	93	PHE	0	0.068	0.031	3.031	4.053	4.158	0.191	0.925	-1.221	-0.006
47	D	94	ILE	0	-0.119	-0.057	2.149	-9.081	-8.499	3.269	-0.890	-2.962	-0.003
48	D	95	PRO	0	0.033	0.016	4.502	2.433	2.495	-0.001	-0.019	-0.043	0.000
49	D	96	LEU	0	-0.053	-0.026	8.037	-0.942	-0.942	0.000	0.000	0.000	0.000
50	D	97	GLU	-1	-0.865	-0.938	10.391	-16.298	-16.298	0.000	0.000	0.000	0.000
51	D	98	ARG	1	0.843	0.920	12.649	20.260	20.260	0.000	0.000	0.000	0.000
52	D	99	GLN	0	0.037	0.043	16.679	0.556	0.556	0.000	0.000	0.000	0.000
53	D	100	GLY	0	-0.010	-0.009	19.004	0.776	0.776	0.000	0.000	0.000	0.000
54	D	101	LEU	0	0.010	-0.007	18.080	-0.195	-0.195	0.000	0.000	0.000	0.000
55	D	102	GLN	0	0.044	0.021	20.023	-0.229	-0.229	0.000	0.000	0.000	0.000
56	D	103	ASN	0	0.045	0.006	22.298	0.613	0.613	0.000	0.000	0.000	0.000
57	D	104	LEU	0	0.043	0.040	16.149	0.118	0.118	0.000	0.000	0.000	0.000
58	D	105	LEU	0	-0.008	-0.015	20.849	0.058	0.058	0.000	0.000	0.000	0.000
59	D	106	ASN	0	-0.015	-0.011	23.045	0.488	0.488	0.000	0.000	0.000	0.000
60	D	107	GLU	-1	-0.866	-0.921	21.588	-12.781	-12.781	0.000	0.000	0.000	0.000
61	D	108	ARG	1	0.904	0.952	17.212	16.556	16.556	0.000	0.000	0.000	0.000
62	D	109	LYS	1	0.832	0.918	23.484	11.735	11.735	0.000	0.000	0.000	0.000
63	D	110	ILE	0	0.037	0.024	26.489	0.375	0.375	0.000	0.000	0.000	0.000
64	D	111	ILE	0	-0.018	-0.011	21.458	0.164	0.164	0.000	0.000	0.000	0.000
65	D	112	ARG	1	0.917	0.950	23.788	12.416	12.416	0.000	0.000	0.000	0.000
66	D	113	ALA	0	0.022	0.019	27.306	0.283	0.283	0.000	0.000	0.000	0.000
67	D	114	ALA	0	-0.030	-0.012	28.214	0.305	0.305	0.000	0.000	0.000	0.000
68	D	115	GLN	0	-0.065	-0.032	23.757	0.004	0.004	0.000	0.000	0.000	0.000
69	D	116	GLU	-1	-0.977	-0.970	29.566	-10.063	-10.063	0.000	0.000	0.000	0.000
70	D	129	GLN	0	0.022	0.001	18.778	-0.479	-0.479	0.000	0.000	0.000	0.000
71	D	130	SER	0	0.000	-0.012	17.126	0.736	0.736	0.000	0.000	0.000	0.000
72	D	131	LEU	0	-0.025	-0.020	14.901	-0.831	-0.831	0.000	0.000	0.000	0.000
73	D	132	THR	0	0.021	0.026	9.812	1.107	1.107	0.000	0.000	0.000	0.000
74	D	133	ALA	0	0.051	0.030	12.437	0.260	0.260	0.000	0.000	0.000	0.000
75	D	134	ALA	0	-0.015	-0.017	10.207	-1.912	-1.912	0.000	0.000	0.000	0.000
76	D	135	ASN	0	0.035	0.014	10.238	2.153	2.153	0.000	0.000	0.000	0.000
77	D	136	ILE	0	0.026	0.023	7.709	0.839	0.839	0.000	0.000	0.000	0.000
78	D	137	MET	0	-0.002	-0.010	11.616	-0.996	-0.996	0.000	0.000	0.000	0.000
79	D	138	VAL	0	-0.026	-0.005	11.719	0.295	0.295	0.000	0.000	0.000	0.000
80	D	139	GLU	-1	-0.836	-0.913	14.458	-13.016	-13.016	0.000	0.000	0.000	0.000
81	D	140	GLY	0	-0.013	-0.001	18.123	-0.318	-0.318	0.000	0.000	0.000	0.000
82	D	141	SER	0	-0.056	-0.060	20.824	-0.176	-0.176	0.000	0.000	0.000	0.000
83	D	142	ILE	0	-0.032	-0.029	23.149	-0.246	-0.246	0.000	0.000	0.000	0.000
84	D	143	ILE	0	0.022	0.008	25.172	0.317	0.317	0.000	0.000	0.000	0.000
85	D	144	GLY	0	0.020	0.011	27.454	0.374	0.374	0.000	0.000	0.000	0.000
86	D	145	TYR	0	-0.095	-0.084	29.607	-0.320	-0.320	0.000	0.000	0.000	0.000
87	D	146	GLU	-1	-0.895	-0.927	32.211	-8.350	-8.350	0.000	0.000	0.000	0.000
88	D	147	SER	0	0.073	0.032	35.392	-0.108	-0.108	0.000	0.000	0.000	0.000
89	D	148	ASN	0	-0.010	-0.023	38.227	0.100	0.100	0.000	0.000	0.000	0.000
90	D	149	VAL	0	0.008	0.016	35.768	-0.087	-0.087	0.000	0.000	0.000	0.000
91	D	150	LYS	1	0.909	0.973	38.557	7.671	7.671	0.000	0.000	0.000	0.000
92	D	151	SER	0	-0.024	-0.023	39.967	-0.091	-0.091	0.000	0.000	0.000	0.000
93	D	152	GLY	0	-0.013	-0.003	42.615	0.137	0.137	0.000	0.000	0.000	0.000
94	D	153	GLY	0	0.037	0.014	45.326	-0.139	-0.139	0.000	0.000	0.000	0.000
95	D	154	VAL	0	-0.071	-0.020	47.612	0.137	0.137	0.000	0.000	0.000	0.000
96	D	155	GLY	0	0.088	0.031	50.704	-0.081	-0.081	0.000	0.000	0.000	0.000
97	D	156	ALA	0	-0.064	-0.016	53.304	0.101	0.101	0.000	0.000	0.000	0.000
98	D	157	ARG	1	0.969	0.969	56.697	5.233	5.233	0.000	0.000	0.000	0.000
99	D	158	TYR	0	0.009	0.021	59.389	0.094	0.094	0.000	0.000	0.000	0.000
100	D	159	PHE	0	0.028	0.046	62.046	-0.049	-0.049	0.000	0.000	0.000	0.000
101	D	160	GLY	0	0.027	-0.031	63.406	0.049	0.049	0.000	0.000	0.000	0.000
102	D	161	ILE	0	-0.047	-0.024	57.343	-0.027	-0.027	0.000	0.000	0.000	0.000
103	D	162	GLY	0	-0.006	-0.005	57.443	0.034	0.034	0.000	0.000	0.000	0.000
104	D	163	ALA	0	0.004	-0.002	52.287	-0.049	-0.049	0.000	0.000	0.000	0.000
105	D	164	ASP	-1	-0.897	-0.949	50.467	-6.219	-6.219	0.000	0.000	0.000	0.000
106	D	165	THR	0	-0.038	-0.027	45.383	-0.139	-0.139	0.000	0.000	0.000	0.000
107	D	166	GLN	0	0.045	0.021	45.932	0.032	0.032	0.000	0.000	0.000	0.000
108	D	167	TYR	0	0.002	-0.001	39.978	-0.172	-0.172	0.000	0.000	0.000	0.000
109	D	168	GLN	0	0.021	0.004	39.730	0.127	0.127	0.000	0.000	0.000	0.000
110	D	169	LEU	0	-0.058	-0.020	35.430	-0.185	-0.185	0.000	0.000	0.000	0.000
111	D	170	ASP	-1	-0.774	-0.848	33.627	-8.587	-8.587	0.000	0.000	0.000	0.000
112	D	171	GLN	0	-0.110	-0.078	31.315	-0.318	-0.318	0.000	0.000	0.000	0.000
113	D	172	ILE	0	-0.008	0.001	26.058	0.037	0.037	0.000	0.000	0.000	0.000
114	D	173	ALA	0	-0.024	-0.016	26.164	-0.254	-0.254	0.000	0.000	0.000	0.000
115	D	174	VAL	0	-0.039	-0.019	20.698	0.035	0.035	0.000	0.000	0.000	0.000
116	D	175	ASN	0	0.013	-0.004	21.891	-0.067	-0.067	0.000	0.000	0.000	0.000
117	D	176	LEU	0	-0.014	0.006	15.118	-0.344	-0.344	0.000	0.000	0.000	0.000
118	D	177	ARG	1	0.866	0.899	17.651	13.071	13.071	0.000	0.000	0.000	0.000
119	D	178	VAL	0	0.013	0.025	12.314	-0.707	-0.707	0.000	0.000	0.000	0.000
120	D	179	VAL	0	0.012	0.005	14.891	0.773	0.773	0.000	0.000	0.000	0.000
121	D	180	ASN	0	0.008	-0.006	14.915	-1.353	-1.353	0.000	0.000	0.000	0.000
122	D	181	VAL	0	-0.027	-0.011	14.334	0.640	0.640	0.000	0.000	0.000	0.000
123	D	182	SER	0	-0.058	-0.023	15.862	0.620	0.620	0.000	0.000	0.000	0.000
124	D	183	THR	0	-0.043	-0.063	18.239	0.340	0.340	0.000	0.000	0.000	0.000
125	D	184	GLY	0	-0.008	0.011	19.534	0.572	0.572	0.000	0.000	0.000	0.000
126	D	185	GLU	-1	-0.890	-0.902	19.944	-12.131	-12.131	0.000	0.000	0.000	0.000
127	D	186	ILE	0	-0.007	-0.023	18.735	-0.746	-0.746	0.000	0.000	0.000	0.000
128	D	187	LEU	0	-0.040	-0.012	13.799	0.205	0.205	0.000	0.000	0.000	0.000
129	D	188	SER	0	0.035	0.016	15.068	0.108	0.108	0.000	0.000	0.000	0.000
130	D	189	SER	0	-0.016	-0.018	17.845	-0.029	-0.029	0.000	0.000	0.000	0.000
131	D	190	VAL	0	-0.019	-0.001	18.145	0.402	0.402	0.000	0.000	0.000	0.000
132	D	191	ASN	0	0.040	0.029	20.619	-0.468	-0.468	0.000	0.000	0.000	0.000
133	D	192	THR	0	-0.041	-0.011	20.159	0.190	0.190	0.000	0.000	0.000	0.000
134	D	193	SER	0	0.048	0.004	23.226	0.134	0.134	0.000	0.000	0.000	0.000
135	D	194	LYS	1	0.806	0.934	21.765	13.107	13.107	0.000	0.000	0.000	0.000
136	D	195	THR	0	0.012	-0.005	27.003	0.169	0.169	0.000	0.000	0.000	0.000
137	D	196	ILE	0	-0.014	-0.025	29.942	-0.287	-0.287	0.000	0.000	0.000	0.000
138	D	197	LEU	0	0.003	0.021	32.199	0.300	0.300	0.000	0.000	0.000	0.000
139	D	198	SER	0	0.046	0.025	34.970	-0.081	-0.081	0.000	0.000	0.000	0.000
140	D	199	TYR	0	-0.033	-0.028	36.455	0.222	0.222	0.000	0.000	0.000	0.000
141	D	200	GLU	-1	-0.891	-0.941	40.802	-7.213	-7.213	0.000	0.000	0.000	0.000
142	D	201	VAL	0	-0.037	-0.013	43.562	0.105	0.105	0.000	0.000	0.000	0.000
143	D	202	GLN	0	0.006	0.002	46.124	-0.064	-0.064	0.000	0.000	0.000	0.000
144	D	203	ALA	0	-0.023	-0.017	49.542	0.070	0.070	0.000	0.000	0.000	0.000
145	D	204	GLY	0	0.063	0.037	52.506	-0.028	-0.028	0.000	0.000	0.000	0.000
146	D	205	VAL	0	-0.093	-0.050	55.856	0.078	0.078	0.000	0.000	0.000	0.000
147	D	206	PHE	0	0.028	0.031	59.158	0.051	0.051	0.000	0.000	0.000	0.000
148	D	207	ARG	1	0.838	0.916	62.688	4.996	4.996	0.000	0.000	0.000	0.000
149	D	208	PHE	0	0.036	0.020	65.803	-0.019	-0.019	0.000	0.000	0.000	0.000
150	D	209	ILE	0	-0.059	-0.028	67.974	0.005	0.005	0.000	0.000	0.000	0.000
151	D	210	ASP	-1	-0.820	-0.894	71.790	-4.369	-4.369	0.000	0.000	0.000	0.000
152	D	211	TYR	0	-0.041	-0.008	73.829	0.065	0.065	0.000	0.000	0.000	0.000
153	D	212	GLN	0	0.015	-0.037	72.955	-0.133	-0.133	0.000	0.000	0.000	0.000
154	D	213	ARG	1	0.853	0.944	67.812	4.702	4.702	0.000	0.000	0.000	0.000
155	D	214	LEU	0	0.018	0.003	66.650	0.028	0.028	0.000	0.000	0.000	0.000
156	D	215	LEU	0	-0.031	-0.019	61.823	-0.015	-0.015	0.000	0.000	0.000	0.000
157	D	216	GLU	-1	-0.899	-0.959	60.478	-5.288	-5.288	0.000	0.000	0.000	0.000
158	D	217	GLY	0	-0.022	-0.004	57.589	-0.009	-0.009	0.000	0.000	0.000	0.000
159	D	218	GLU	-1	-0.918	-0.958	53.459	-5.827	-5.827	0.000	0.000	0.000	0.000
160	D	219	VAL	0	-0.042	-0.020	49.444	-0.063	-0.063	0.000	0.000	0.000	0.000
161	D	220	GLY	0	0.054	0.018	47.747	0.062	0.062	0.000	0.000	0.000	0.000
162	D	221	TYR	0	-0.061	-0.017	37.366	-0.063	-0.063	0.000	0.000	0.000	0.000
163	D	222	THR	0	0.021	0.012	41.025	0.092	0.092	0.000	0.000	0.000	0.000
164	D	223	SER	0	-0.035	-0.009	35.454	-0.161	-0.161	0.000	0.000	0.000	0.000
165	D	224	ASN	0	0.006	-0.012	35.631	0.180	0.180	0.000	0.000	0.000	0.000
166	D	225	GLU	-1	-0.919	-0.949	30.791	-10.168	-10.168	0.000	0.000	0.000	0.000
167	D	226	PRO	0	0.018	-0.002	28.063	0.044	0.044	0.000	0.000	0.000	0.000
168	D	227	VAL	0	0.078	0.043	27.983	-0.507	-0.507	0.000	0.000	0.000	0.000
169	D	228	MET	0	-0.010	-0.011	24.479	-0.373	-0.373	0.000	0.000	0.000	0.000
170	D	229	LEU	0	0.005	-0.006	23.466	-0.582	-0.582	0.000	0.000	0.000	0.000
171	D	230	CYS	0	0.011	0.019	23.739	-0.417	-0.417	0.000	0.000	0.000	0.000
172	D	231	LEU	0	0.020	0.010	21.947	-0.268	-0.268	0.000	0.000	0.000	0.000
173	D	232	MET	0	0.013	0.010	18.438	-0.686	-0.686	0.000	0.000	0.000	0.000
174	D	233	SER	0	0.038	0.035	19.508	-0.457	-0.457	0.000	0.000	0.000	0.000
175	D	234	ALA	0	-0.008	-0.012	20.275	-0.364	-0.364	0.000	0.000	0.000	0.000
176	D	235	ILE	0	0.026	0.010	16.527	-0.306	-0.306	0.000	0.000	0.000	0.000
177	D	236	GLU	-1	-0.899	-0.951	15.733	-17.202	-17.202	0.000	0.000	0.000	0.000
178	D	237	THR	0	-0.047	-0.037	15.646	-0.302	-0.302	0.000	0.000	0.000	0.000
179	D	238	GLY	0	0.031	0.014	17.237	0.012	0.012	0.000	0.000	0.000	0.000
180	D	239	VAL	0	0.015	-0.005	10.948	-0.276	-0.276	0.000	0.000	0.000	0.000
181	D	240	ILE	0	-0.022	-0.008	12.408	-0.717	-0.717	0.000	0.000	0.000	0.000
182	D	241	PHE	0	-0.033	-0.023	13.976	-0.007	-0.007	0.000	0.000	0.000	0.000
183	D	242	LEU	0	-0.001	0.012	12.551	0.111	0.111	0.000	0.000	0.000	0.000
184	D	243	ILE	0	-0.026	-0.008	8.547	-0.546	-0.546	0.000	0.000	0.000	0.000
185	D	244	ASN	0	-0.023	-0.028	11.028	-0.797	-0.797	0.000	0.000	0.000	0.000
186	D	245	ASP	-1	-0.840	-0.907	14.001	-14.098	-14.098	0.000	0.000	0.000	0.000
187	D	246	GLY	0	0.015	0.008	11.326	0.270	0.270	0.000	0.000	0.000	0.000
188	D	247	ILE	0	-0.061	-0.039	10.942	-0.134	-0.134	0.000	0.000	0.000	0.000
189	D	248	ASP	-1	-0.911	-0.929	12.617	-13.942	-13.942	0.000	0.000	0.000	0.000
190	D	249	ARG	1	0.720	0.843	13.624	15.168	15.168	0.000	0.000	0.000	0.000
191	D	250	GLY	0	-0.045	-0.006	9.923	0.545	0.545	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:48:LYS)