FMO DATABASE

FMODB ID: LJ249

Calculation Name: 5DAJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DAJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HY46

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2308014.1665
FMO2-HF: Nuclear repulsion	2225167.532349
FMO2-HF: Total energy	-82846.63415
FMO2-MP2: Total energy	-83085.343714

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-48.144	-45.244	0.057	-0.982	-1.976	0.003

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.916

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	7	ASP	-1	-0.906	-0.953	3.345	-30.412	-28.188	0.058	-0.852	-1.431	0.003
4	A	8	SER	0	0.025	0.009	3.872	0.963	1.302	0.000	-0.098	-0.241	0.000
5	A	9	GLU	-1	-0.790	-0.885	4.273	-39.729	-39.392	-0.001	-0.032	-0.304	0.000
6	A	10	LYS	1	0.839	0.917	6.233	41.031	41.031	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.012	-0.007	8.637	4.091	4.091	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.806	0.883	8.013	33.302	33.302	0.000	0.000	0.000	0.000
9	A	13	THR	0	-0.004	-0.001	8.743	2.616	2.616	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.004	0.006	11.478	2.057	2.057	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.003	-0.006	12.713	1.801	1.801	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.007	-0.003	12.501	1.393	1.393	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.000	0.000	14.503	1.116	1.116	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.036	0.027	17.364	1.075	1.075	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.003	-0.013	19.325	0.924	0.924	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.821	-0.881	18.909	-15.720	-15.720	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.929	-0.970	21.300	-12.686	-12.686	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.010	-0.016	23.578	0.726	0.726	0.000	0.000	0.000	0.000
19	A	23	PHE	0	-0.027	-0.027	21.986	0.541	0.541	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.002	0.011	25.452	0.513	0.513	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.920	-0.950	27.231	-10.338	-10.338	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.785	0.889	28.235	11.256	11.256	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.029	0.030	29.533	0.402	0.402	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.017	-0.015	25.986	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.036	-0.050	28.364	-0.300	-0.300	0.000	0.000	0.000	0.000
26	A	30	HIS	0	-0.011	0.002	30.688	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.016	-0.011	25.082	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.017	-0.010	26.070	-0.286	-0.286	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.096	0.022	20.011	-0.279	-0.279	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.885	-0.924	21.352	-11.454	-11.454	0.000	0.000	0.000	0.000
31	A	35	GLN	0	0.011	0.000	23.114	-0.326	-0.326	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.060	0.043	19.059	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.020	-0.008	18.636	-0.518	-0.518	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.870	0.913	19.560	10.970	10.970	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.004	0.005	22.170	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.019	0.018	16.899	-0.232	-0.232	0.000	0.000	0.000	0.000
37	A	41	GLY	0	-0.046	0.005	17.448	-0.760	-0.760	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.032	-0.016	13.704	-0.652	-0.652	0.000	0.000	0.000	0.000
39	A	43	THR	0	0.032	0.012	16.025	0.715	0.715	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.943	0.942	16.985	10.979	10.979	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.019	0.007	17.269	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.054	0.031	12.671	-0.389	-0.389	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.028	0.023	13.229	-1.044	-1.044	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.007	-0.022	15.422	-0.232	-0.232	0.000	0.000	0.000	0.000
45	A	49	TRP	0	-0.057	-0.014	8.904	0.765	0.765	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.032	-0.023	8.381	-2.407	-2.407	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.034	0.009	12.023	-0.681	-0.681	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.007	0.031	14.573	0.410	0.410	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.053	-0.038	17.803	0.913	0.913	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.850	0.904	20.195	10.743	10.743	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.023	0.025	22.237	-0.344	-0.344	0.000	0.000	0.000	0.000
52	A	56	HIS	0	-0.057	-0.040	16.007	-1.201	-1.201	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.010	0.002	17.400	-0.738	-0.738	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.025	-0.003	18.397	-0.688	-0.688	0.000	0.000	0.000	0.000
55	A	59	ASN	0	0.010	0.004	19.690	-0.455	-0.455	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.765	-0.874	12.933	-24.257	-24.257	0.000	0.000	0.000	0.000
57	A	61	MET	0	-0.063	-0.018	15.425	-0.694	-0.694	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.039	-0.024	17.345	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	63	ASN	0	0.008	0.003	15.422	1.272	1.272	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.028	-0.003	12.259	0.808	0.808	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.028	-0.014	15.166	-0.182	-0.182	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.831	0.931	18.142	16.045	16.045	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.030	0.020	17.970	-0.811	-0.811	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.016	0.016	16.009	0.519	0.519	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.035	-0.005	18.682	0.546	0.546	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.880	-0.943	18.538	-15.747	-15.747	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.040	0.013	16.538	0.395	0.395	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.017	0.001	21.023	0.654	0.654	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.019	-0.032	23.998	0.485	0.485	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.955	-0.952	21.506	-13.980	-13.980	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.805	0.870	24.705	12.217	12.217	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.020	-0.008	26.368	0.493	0.493	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.049	-0.041	28.265	0.471	0.471	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.011	-0.006	30.470	0.292	0.292	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.032	0.030	31.040	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.872	-0.928	28.622	-11.121	-11.121	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.039	-0.044	31.357	0.274	0.274	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.077	-0.048	34.839	0.183	0.183	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.793	-0.884	35.490	-8.345	-8.345	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.068	0.038	34.061	-0.164	-0.164	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.037	-0.026	34.442	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.818	0.888	35.146	8.839	8.839	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.042	-0.011	30.460	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.021	0.001	30.933	-0.315	-0.315	0.000	0.000	0.000	0.000
85	A	89	TYR	0	-0.002	0.006	32.232	-0.208	-0.208	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.760	-0.868	30.953	-9.570	-9.570	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.007	0.003	25.543	-0.257	-0.257	0.000	0.000	0.000	0.000
88	A	92	CYS	0	-0.079	-0.048	28.604	-0.253	-0.253	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.021	0.009	31.076	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.733	-0.825	26.328	-11.969	-11.969	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.051	-0.017	26.637	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.006	0.003	27.702	-0.213	-0.213	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.047	0.018	29.655	-0.285	-0.285	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.095	-0.060	24.348	-0.296	-0.296	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.045	-0.014	25.794	-0.468	-0.468	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.039	0.030	28.102	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.011	0.003	25.403	-0.378	-0.378	0.000	0.000	0.000	0.000
98	A	102	GLN	0	-0.008	-0.001	20.987	-0.740	-0.740	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.826	-0.899	22.820	-12.557	-12.557	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.865	0.927	15.032	19.498	19.498	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.929	0.964	20.642	13.147	13.147	0.000	0.000	0.000	0.000
102	A	106	ARG	1	0.835	0.908	22.169	12.177	12.177	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.874	0.930	21.684	14.426	14.426	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.019	0.001	18.399	0.368	0.368	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.011	-0.008	22.932	0.284	0.284	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.018	-0.004	25.765	0.578	0.578	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.040	-0.023	23.264	0.365	0.365	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.047	-0.026	25.276	0.344	0.344	0.000	0.000	0.000	0.000
109	A	113	MET	0	-0.037	-0.010	27.236	0.404	0.404	0.000	0.000	0.000	0.000
110	A	114	GLN	0	0.001	0.000	30.279	0.298	0.298	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.854	0.944	28.736	10.572	10.572	0.000	0.000	0.000	0.000
112	A	116	CYS	0	-0.051	-0.022	28.311	-0.303	-0.303	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.800	-0.852	30.441	-8.990	-8.990	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.018	-0.020	27.597	-0.230	-0.230	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.010	0.004	32.183	0.209	0.209	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.807	-0.906	31.832	-9.607	-9.607	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.866	-0.910	28.229	-11.300	-11.300	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.013	-0.010	25.908	-0.614	-0.614	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.873	0.929	28.028	9.459	9.459	0.000	0.000	0.000	0.000
120	A	124	GLU	-1	-0.740	-0.868	20.944	-14.641	-14.641	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.037	-0.021	24.217	-0.311	-0.311	0.000	0.000	0.000	0.000
122	A	126	GLN	0	0.016	0.007	25.227	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.896	-0.940	27.348	-10.678	-10.678	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.854	0.897	20.429	14.841	14.841	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.012	0.005	24.791	-0.669	-0.669	0.000	0.000	0.000	0.000
126	A	130	ASN	0	0.000	-0.011	26.294	0.090	0.090	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.000	0.011	25.415	0.195	0.195	0.000	0.000	0.000	0.000
128	A	132	PHE	0	0.001	0.002	22.286	0.096	0.096	0.000	0.000	0.000	0.000
129	A	133	VAL	0	0.009	0.002	25.608	0.116	0.116	0.000	0.000	0.000	0.000
130	A	134	GLN	0	-0.069	-0.049	28.942	0.326	0.326	0.000	0.000	0.000	0.000
131	A	135	MET	0	0.031	0.019	24.480	0.051	0.051	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.027	0.010	27.494	0.177	0.177	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.004	-0.010	28.890	0.330	0.330	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.864	-0.919	31.141	-9.713	-9.713	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.017	-0.003	26.590	0.231	0.231	0.000	0.000	0.000	0.000
136	A	140	CYS	0	-0.034	-0.010	31.168	0.263	0.263	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.848	-0.904	33.699	-8.135	-8.135	0.000	0.000	0.000	0.000
138	A	142	GLN	0	0.016	-0.004	31.388	0.339	0.339	0.000	0.000	0.000	0.000
139	A	143	LEU	0	0.010	0.008	32.987	0.207	0.207	0.000	0.000	0.000	0.000
140	A	144	PHE	0	0.024	-0.017	35.553	0.226	0.226	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.065	-0.041	38.484	0.285	0.285	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.893	0.967	32.122	9.573	9.573	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.897	-0.940	39.982	-7.150	-7.150	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.890	-0.968	38.770	-7.981	-7.981	0.000	0.000	0.000	0.000
145	A	149	CYS	0	-0.072	-0.022	37.835	0.081	0.081	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.962	0.984	41.493	7.446	7.446	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.044	-0.021	43.781	0.161	0.161	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.791	0.875	41.356	7.654	7.654	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.012	0.021	41.988	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	HIS	0	0.006	0.011	45.955	0.308	0.308	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.014	-0.030	48.925	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.016	0.000	50.588	0.030	0.030	0.000	0.000	0.000	0.000
153	A	157	MET	0	-0.015	0.018	43.999	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.017	-0.014	44.718	-0.089	-0.089	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.064	0.023	39.877	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.975	1.012	39.677	7.242	7.242	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.039	-0.024	40.002	-0.151	-0.151	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.053	0.036	40.542	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	163	SER	0	0.018	-0.001	35.663	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.788	0.873	36.211	8.370	8.370	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.003	0.005	38.185	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.039	0.015	34.650	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	167	HIS	0	0.016	0.002	30.517	0.119	0.119	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.008	0.006	34.462	-0.169	-0.169	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.002	0.014	36.946	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	170	ILE	0	0.013	0.004	30.844	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.029	-0.014	31.473	-0.192	-0.192	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.023	0.002	33.439	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.006	0.010	34.774	0.039	0.039	0.000	0.000	0.000	0.000
170	A	174	PHE	0	-0.009	-0.013	26.955	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	175	ASN	0	-0.032	-0.026	32.462	0.148	0.148	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.815	-0.902	34.352	-8.079	-8.079	0.000	0.000	0.000	0.000
173	A	177	TRP	0	-0.036	-0.009	30.384	-0.209	-0.209	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.051	-0.039	28.972	-0.091	-0.091	0.000	0.000	0.000	0.000
175	A	179	ARG	1	0.810	0.914	32.886	8.165	8.165	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.851	-0.909	35.969	-7.824	-7.824	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.052	0.026	34.346	0.108	0.108	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.757	0.838	36.448	7.726	7.726	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.101	-0.030	39.122	0.201	0.201	0.000	0.000	0.000	0.000
180	A	184	PHE	0	-0.001	-0.010	35.130	0.145	0.145	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.733	-0.845	35.729	-9.249	-9.249	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.092	-0.056	32.159	0.035	0.035	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.956	-0.969	33.079	-9.751	-9.751	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.041	-0.053	34.109	0.135	0.135	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.810	-0.904	37.644	-7.806	-7.806	0.000	0.000	0.000	0.000
186	A	190	ALA	0	-0.048	-0.021	34.407	0.118	0.118	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.887	-0.955	36.368	-8.269	-8.269	0.000	0.000	0.000	0.000
188	A	192	HIS	0	-0.019	-0.018	38.239	0.276	0.276	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.033	-0.008	37.911	0.180	0.180	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.030	-0.012	34.208	0.059	0.059	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.764	-0.850	38.888	-7.345	-7.345	0.000	0.000	0.000	0.000
192	A	196	PRO	0	-0.008	-0.001	41.771	0.112	0.112	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.016	0.006	39.352	0.153	0.153	0.000	0.000	0.000	0.000
194	A	198	PHE	0	0.016	-0.008	35.394	0.029	0.029	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.839	0.905	41.503	6.995	6.995	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.022	-0.012	44.966	0.158	0.158	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.058	-0.024	40.353	0.099	0.099	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.030	-0.029	41.413	0.079	0.079	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.870	0.942	44.786	6.521	6.521	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.846	-0.907	46.253	-6.797	-6.797	0.000	0.000	0.000	0.000
201	A	205	TRP	0	-0.091	-0.049	38.111	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)