FMO DATABASE

FMODB ID: 6YZ3Z

Calculation Name: 3U5R-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U5R

Chain ID: E

ChEMBL ID:

UniProt ID: Q92MN6

Base Structure: X-ray

Registration Date: 2023-09-22

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1872640.00112
FMO2-HF: Nuclear repulsion	1804984.471301
FMO2-HF: Total energy	-67655.52982
FMO2-MP2: Total energy	-67855.902517

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(E:26:LYS)

Summations of interaction energy for fragment #1(E:26: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.
-25.492	-20.752	8.754	-6.048	-7.448	-0.039

Interaction energy analysis for fragmet #1(E:26:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.936 / q_NPA : 0.947

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	E	28	GLN	0	-0.034	-0.010	3.886	-2.675	-1.089	-0.019	-0.767	-0.801	0.001
4	E	29	SER	0	0.019	0.017	6.633	1.763	1.763	0.000	0.000	0.000	0.000
5	E	30	ASN	0	-0.008	-0.015	9.689	-1.015	-1.015	0.000	0.000	0.000	0.000
6	E	31	SER	0	0.000	-0.003	12.573	0.037	0.037	0.000	0.000	0.000	0.000
7	E	32	ILE	0	-0.033	0.002	15.588	0.602	0.602	0.000	0.000	0.000	0.000
8	E	33	THR	0	0.001	-0.001	18.085	-0.199	-0.199	0.000	0.000	0.000	0.000
9	E	34	LEU	0	0.044	0.032	20.726	0.191	0.191	0.000	0.000	0.000	0.000
10	E	35	GLY	0	0.010	0.001	23.167	0.392	0.392	0.000	0.000	0.000	0.000
11	E	36	THR	0	-0.058	-0.038	22.155	0.483	0.483	0.000	0.000	0.000	0.000
12	E	37	ARG	1	0.930	0.953	24.475	9.483	9.483	0.000	0.000	0.000	0.000
13	E	38	ALA	0	0.016	0.023	23.171	-0.303	-0.303	0.000	0.000	0.000	0.000
14	E	39	ALA	0	-0.004	0.010	22.492	0.445	0.445	0.000	0.000	0.000	0.000
15	E	40	ASP	-1	-0.819	-0.913	24.224	-9.891	-9.891	0.000	0.000	0.000	0.000
16	E	41	PHE	0	-0.086	-0.040	23.351	-0.352	-0.352	0.000	0.000	0.000	0.000
17	E	42	VAL	0	0.035	0.012	25.472	0.301	0.301	0.000	0.000	0.000	0.000
18	E	43	LEU	0	-0.062	-0.026	21.070	-0.243	-0.243	0.000	0.000	0.000	0.000
19	E	44	PRO	0	0.037	0.025	23.857	0.209	0.209	0.000	0.000	0.000	0.000
20	E	45	ASP	-1	-0.731	-0.873	24.252	-10.504	-10.504	0.000	0.000	0.000	0.000
21	E	46	ALA	0	-0.050	-0.042	24.743	0.189	0.189	0.000	0.000	0.000	0.000
22	E	47	GLY	0	-0.057	-0.022	26.383	0.180	0.180	0.000	0.000	0.000	0.000
23	E	48	GLY	0	-0.027	-0.008	28.736	0.312	0.312	0.000	0.000	0.000	0.000
24	E	49	ASN	0	-0.077	-0.030	29.901	0.498	0.498	0.000	0.000	0.000	0.000
25	E	50	LEU	0	-0.026	-0.028	28.608	-0.370	-0.370	0.000	0.000	0.000	0.000
26	E	51	PHE	0	-0.012	0.000	26.394	0.150	0.150	0.000	0.000	0.000	0.000
27	E	52	THR	0	0.002	-0.018	27.255	-0.213	-0.213	0.000	0.000	0.000	0.000
28	E	53	LEU	0	0.006	-0.008	25.180	-0.017	-0.017	0.000	0.000	0.000	0.000
29	E	54	ALA	0	-0.033	0.001	28.467	0.091	0.091	0.000	0.000	0.000	0.000
30	E	55	GLU	-1	-0.820	-0.900	29.902	-8.726	-8.726	0.000	0.000	0.000	0.000
31	E	56	PHE	0	-0.025	-0.024	26.484	-0.043	-0.043	0.000	0.000	0.000	0.000
32	E	57	LYS	1	0.905	0.955	30.148	8.011	8.011	0.000	0.000	0.000	0.000
33	E	58	ASP	-1	-0.898	-0.949	32.664	-7.988	-7.988	0.000	0.000	0.000	0.000
34	E	59	SER	0	-0.066	-0.008	29.710	0.039	0.039	0.000	0.000	0.000	0.000
35	E	60	PRO	0	-0.012	-0.004	30.649	-0.138	-0.138	0.000	0.000	0.000	0.000
36	E	61	ALA	0	0.042	0.022	26.340	-0.141	-0.141	0.000	0.000	0.000	0.000
37	E	62	LEU	0	0.001	0.002	23.662	0.105	0.105	0.000	0.000	0.000	0.000
38	E	63	LEU	0	0.002	0.001	18.160	-0.333	-0.333	0.000	0.000	0.000	0.000
39	E	64	VAL	0	0.019	0.013	17.992	0.209	0.209	0.000	0.000	0.000	0.000
40	E	65	ALA	0	-0.033	-0.010	15.581	-0.681	-0.681	0.000	0.000	0.000	0.000
41	E	66	PHE	0	0.018	0.011	12.301	0.405	0.405	0.000	0.000	0.000	0.000
42	E	67	ILE	0	0.015	-0.020	11.551	-1.795	-1.795	0.000	0.000	0.000	0.000
43	E	68	SER	0	-0.064	-0.068	10.227	-0.304	-0.304	0.000	0.000	0.000	0.000
44	E	69	ASN	0	0.050	0.012	12.278	-0.008	-0.008	0.000	0.000	0.000	0.000
45	E	70	ARG	1	0.921	0.965	11.820	20.279	20.279	0.000	0.000	0.000	0.000
46	E	71	CYS	0	-0.102	-0.001	5.848	-2.664	-2.664	0.000	0.000	0.000	0.000
47	E	72	PRO	0	0.058	0.005	6.068	0.613	0.613	0.000	0.000	0.000	0.000
48	E	73	PHE	0	0.017	-0.022	2.062	-2.723	-2.264	2.600	-0.823	-2.236	-0.011
49	E	74	VAL	0	0.012	0.004	7.491	1.632	1.632	0.000	0.000	0.000	0.000
50	E	75	VAL	0	-0.013	-0.009	10.545	1.338	1.338	0.000	0.000	0.000	0.000
51	E	76	LEU	0	-0.030	-0.009	9.300	0.998	0.998	0.000	0.000	0.000	0.000
52	E	77	ILE	0	0.031	0.011	11.886	1.112	1.112	0.000	0.000	0.000	0.000
53	E	78	ARG	1	0.888	0.964	14.302	18.309	18.309	0.000	0.000	0.000	0.000
54	E	79	GLU	-1	-0.877	-0.950	16.350	-15.771	-15.771	0.000	0.000	0.000	0.000
55	E	80	ALA	0	-0.017	-0.012	17.395	0.717	0.717	0.000	0.000	0.000	0.000
56	E	81	LEU	0	0.020	0.022	16.041	0.555	0.555	0.000	0.000	0.000	0.000
57	E	82	ALA	0	0.025	0.017	19.072	0.629	0.629	0.000	0.000	0.000	0.000
58	E	83	LYS	1	0.887	0.956	22.027	12.458	12.458	0.000	0.000	0.000	0.000
59	E	84	PHE	0	-0.024	-0.019	21.229	0.466	0.466	0.000	0.000	0.000	0.000
60	E	85	ALA	0	0.019	-0.003	22.645	0.431	0.431	0.000	0.000	0.000	0.000
61	E	86	GLY	0	0.000	0.002	24.324	0.441	0.441	0.000	0.000	0.000	0.000
62	E	87	ASP	-1	-0.828	-0.914	26.329	-11.017	-11.017	0.000	0.000	0.000	0.000
63	E	88	TYR	0	-0.041	-0.042	25.087	0.142	0.142	0.000	0.000	0.000	0.000
64	E	89	ALA	0	-0.005	0.016	28.710	0.254	0.254	0.000	0.000	0.000	0.000
65	E	90	GLY	0	-0.005	-0.010	30.140	0.222	0.222	0.000	0.000	0.000	0.000
66	E	91	GLN	0	-0.068	-0.046	30.985	-0.003	-0.003	0.000	0.000	0.000	0.000
67	E	92	GLY	0	-0.001	-0.003	31.713	0.094	0.094	0.000	0.000	0.000	0.000
68	E	93	LEU	0	-0.013	-0.003	23.816	-0.086	-0.086	0.000	0.000	0.000	0.000
69	E	94	ALA	0	-0.013	0.014	26.833	0.113	0.113	0.000	0.000	0.000	0.000
70	E	95	VAL	0	0.008	-0.009	20.686	-0.345	-0.345	0.000	0.000	0.000	0.000
71	E	96	VAL	0	0.009	0.010	21.110	0.309	0.309	0.000	0.000	0.000	0.000
72	E	97	ALA	0	-0.004	0.007	17.549	-0.557	-0.557	0.000	0.000	0.000	0.000
73	E	98	ILE	0	0.026	0.010	16.776	0.605	0.605	0.000	0.000	0.000	0.000
74	E	99	ASN	0	0.000	-0.001	14.632	-1.130	-1.130	0.000	0.000	0.000	0.000
75	E	100	SER	0	0.021	-0.035	13.717	0.573	0.573	0.000	0.000	0.000	0.000
76	E	101	ASN	0	-0.008	0.014	9.610	0.085	0.085	0.000	0.000	0.000	0.000
77	E	102	ASP	-1	-0.804	-0.904	13.374	-13.960	-13.960	0.000	0.000	0.000	0.000
78	E	103	ALA	0	-0.014	-0.017	15.232	-0.452	-0.452	0.000	0.000	0.000	0.000
79	E	104	GLN	0	-0.052	-0.014	17.620	0.388	0.388	0.000	0.000	0.000	0.000
80	E	105	ALA	0	-0.014	-0.004	14.146	0.026	0.026	0.000	0.000	0.000	0.000
81	E	106	PHE	0	-0.040	-0.017	10.059	-1.002	-1.002	0.000	0.000	0.000	0.000
82	E	107	PRO	0	0.078	0.052	15.039	0.206	0.206	0.000	0.000	0.000	0.000
83	E	108	GLU	-1	-0.904	-0.973	13.690	-17.977	-17.977	0.000	0.000	0.000	0.000
84	E	109	GLU	-1	-0.711	-0.818	12.093	-19.285	-19.285	0.000	0.000	0.000	0.000
85	E	110	THR	0	0.027	0.012	16.475	0.398	0.398	0.000	0.000	0.000	0.000
86	E	111	LEU	0	0.041	0.026	20.156	-0.228	-0.228	0.000	0.000	0.000	0.000
87	E	112	GLU	-1	-0.814	-0.882	22.272	-11.620	-11.620	0.000	0.000	0.000	0.000
88	E	113	ARG	1	0.854	0.895	19.524	12.580	12.580	0.000	0.000	0.000	0.000
89	E	114	VAL	0	-0.012	0.021	18.403	-0.209	-0.209	0.000	0.000	0.000	0.000
90	E	115	GLY	0	0.047	0.007	20.549	0.069	0.069	0.000	0.000	0.000	0.000
91	E	116	ALA	0	-0.073	-0.037	22.819	0.252	0.252	0.000	0.000	0.000	0.000
92	E	117	GLU	-1	-0.871	-0.952	17.013	-16.049	-16.049	0.000	0.000	0.000	0.000
93	E	118	VAL	0	-0.011	-0.003	21.059	-0.038	-0.038	0.000	0.000	0.000	0.000
94	E	119	LYS	1	0.899	0.945	23.462	10.157	10.157	0.000	0.000	0.000	0.000
95	E	120	ALA	0	-0.032	-0.005	22.151	0.209	0.209	0.000	0.000	0.000	0.000
96	E	121	TYR	0	-0.018	-0.019	19.069	-0.272	-0.272	0.000	0.000	0.000	0.000
97	E	122	GLY	0	0.006	0.020	22.356	-0.069	-0.069	0.000	0.000	0.000	0.000
98	E	123	TYR	0	-0.063	-0.033	16.843	-0.126	-0.126	0.000	0.000	0.000	0.000
99	E	124	GLY	0	0.046	0.018	23.732	0.315	0.315	0.000	0.000	0.000	0.000
100	E	125	PHE	0	-0.065	-0.018	19.682	0.321	0.321	0.000	0.000	0.000	0.000
101	E	126	PRO	0	0.046	0.025	24.167	-0.153	-0.153	0.000	0.000	0.000	0.000
102	E	127	TYR	0	-0.025	-0.030	16.072	-0.706	-0.706	0.000	0.000	0.000	0.000
103	E	128	LEU	0	0.000	0.002	20.591	0.288	0.288	0.000	0.000	0.000	0.000
104	E	129	LYS	1	0.800	0.883	16.631	14.070	14.070	0.000	0.000	0.000	0.000
105	E	130	ASP	-1	-0.765	-0.877	17.701	-13.255	-13.255	0.000	0.000	0.000	0.000
106	E	131	ALA	0	-0.022	-0.013	18.490	-0.449	-0.449	0.000	0.000	0.000	0.000
107	E	132	SER	0	0.014	0.002	19.946	-0.329	-0.329	0.000	0.000	0.000	0.000
108	E	133	GLN	0	-0.011	-0.009	14.141	0.001	0.001	0.000	0.000	0.000	0.000
109	E	134	SER	0	-0.054	-0.022	17.900	-0.179	-0.179	0.000	0.000	0.000	0.000
110	E	135	VAL	0	0.077	0.034	19.088	-0.015	-0.015	0.000	0.000	0.000	0.000
111	E	136	ALA	0	0.015	0.000	14.096	-0.198	-0.198	0.000	0.000	0.000	0.000
112	E	137	LYS	1	0.903	0.944	15.799	12.917	12.917	0.000	0.000	0.000	0.000
113	E	138	ALA	0	-0.037	-0.009	17.331	-0.003	-0.003	0.000	0.000	0.000	0.000
114	E	139	TYR	0	-0.054	-0.046	17.035	0.163	0.163	0.000	0.000	0.000	0.000
115	E	140	GLY	0	0.022	0.020	15.602	-0.161	-0.161	0.000	0.000	0.000	0.000
116	E	141	ALA	0	-0.029	-0.003	12.053	-0.889	-0.889	0.000	0.000	0.000	0.000
117	E	142	ALA	0	-0.007	-0.008	8.611	0.272	0.272	0.000	0.000	0.000	0.000
118	E	143	CYS	0	-0.107	-0.043	5.134	-0.733	-0.733	0.000	0.000	0.000	0.000
119	E	144	THR	0	-0.018	0.017	6.223	2.449	2.449	0.000	0.000	0.000	0.000
120	E	145	PRO	0	0.009	-0.013	6.745	-3.074	-3.074	0.000	0.000	0.000	0.000
121	E	146	ASP	-1	-0.791	-0.924	9.437	-22.531	-22.531	0.000	0.000	0.000	0.000
122	E	147	PHE	0	0.011	0.006	11.469	1.213	1.213	0.000	0.000	0.000	0.000
123	E	148	PHE	0	0.006	0.000	14.042	-0.197	-0.197	0.000	0.000	0.000	0.000
124	E	149	LEU	0	0.021	0.016	17.979	0.408	0.408	0.000	0.000	0.000	0.000
125	E	150	TYR	0	-0.008	-0.004	19.974	0.111	0.111	0.000	0.000	0.000	0.000
126	E	151	ASP	-1	-0.778	-0.887	24.622	-9.956	-9.956	0.000	0.000	0.000	0.000
127	E	152	ARG	1	1.003	0.995	28.206	8.539	8.539	0.000	0.000	0.000	0.000
128	E	153	GLU	-1	-0.952	-0.956	30.966	-8.302	-8.302	0.000	0.000	0.000	0.000
129	E	154	ARG	1	0.745	0.845	26.818	9.916	9.916	0.000	0.000	0.000	0.000
130	E	155	ARG	1	0.920	0.960	26.610	9.270	9.270	0.000	0.000	0.000	0.000
131	E	156	LEU	0	-0.053	-0.020	19.046	-0.097	-0.097	0.000	0.000	0.000	0.000
132	E	157	VAL	0	0.020	0.000	23.263	0.107	0.107	0.000	0.000	0.000	0.000
133	E	158	TYR	0	-0.026	-0.039	16.044	0.176	0.176	0.000	0.000	0.000	0.000
134	E	159	HIS	1	0.812	0.917	13.585	18.085	18.085	0.000	0.000	0.000	0.000
135	E	160	GLY	0	0.039	0.027	13.476	-0.240	-0.240	0.000	0.000	0.000	0.000
136	E	161	GLN	0	-0.059	-0.050	11.659	-2.269	-2.269	0.000	0.000	0.000	0.000
137	E	162	PHE	0	0.039	0.041	12.849	1.515	1.515	0.000	0.000	0.000	0.000
138	E	163	ASP	-1	-0.740	-0.857	13.521	-18.425	-18.425	0.000	0.000	0.000	0.000
139	E	164	ASP	-1	-0.819	-0.897	12.635	-20.750	-20.750	0.000	0.000	0.000	0.000
140	E	165	ALA	0	-0.027	0.004	11.789	-1.762	-1.762	0.000	0.000	0.000	0.000
141	E	166	ARG	1	0.767	0.846	6.188	27.082	27.082	0.000	0.000	0.000	0.000
142	E	167	PRO	0	0.015	0.005	5.675	1.825	1.825	0.000	0.000	0.000	0.000
143	E	168	GLY	0	0.000	0.009	7.211	-3.603	-3.603	0.000	0.000	0.000	0.000
144	E	169	ASN	0	-0.050	-0.037	9.530	1.813	1.813	0.000	0.000	0.000	0.000
145	E	170	GLY	0	0.000	-0.007	10.960	1.388	1.388	0.000	0.000	0.000	0.000
146	E	171	LYS	1	0.915	0.980	13.622	21.573	21.573	0.000	0.000	0.000	0.000
147	E	172	ASP	-1	-0.873	-0.931	14.829	-16.041	-16.041	0.000	0.000	0.000	0.000
148	E	173	VAL	0	-0.040	-0.024	13.722	-0.416	-0.416	0.000	0.000	0.000	0.000
149	E	174	THR	0	-0.031	-0.009	16.387	1.058	1.058	0.000	0.000	0.000	0.000
150	E	175	GLY	0	-0.014	-0.037	17.493	0.818	0.818	0.000	0.000	0.000	0.000
151	E	176	ALA	0	-0.031	-0.020	18.627	0.527	0.527	0.000	0.000	0.000	0.000
152	E	177	ASP	-1	-0.812	-0.882	16.506	-16.651	-16.651	0.000	0.000	0.000	0.000
153	E	178	LEU	0	-0.009	-0.011	17.861	0.636	0.636	0.000	0.000	0.000	0.000
154	E	179	ARG	1	0.800	0.900	19.835	13.406	13.406	0.000	0.000	0.000	0.000
155	E	180	ALA	0	0.033	0.030	22.561	0.559	0.559	0.000	0.000	0.000	0.000
156	E	181	ALA	0	0.001	-0.003	21.808	0.555	0.555	0.000	0.000	0.000	0.000
157	E	182	VAL	0	0.027	0.004	23.142	0.511	0.511	0.000	0.000	0.000	0.000
158	E	183	ASP	-1	-0.862	-0.905	25.619	-10.395	-10.395	0.000	0.000	0.000	0.000
159	E	184	ALA	0	-0.061	-0.022	27.020	0.485	0.485	0.000	0.000	0.000	0.000
160	E	185	VAL	0	0.033	0.016	26.196	0.411	0.411	0.000	0.000	0.000	0.000
161	E	186	LEU	0	-0.056	-0.027	29.154	0.421	0.421	0.000	0.000	0.000	0.000
162	E	187	LYS	1	0.834	0.917	31.341	9.984	9.984	0.000	0.000	0.000	0.000
163	E	188	GLY	0	-0.018	-0.002	32.878	0.260	0.260	0.000	0.000	0.000	0.000
164	E	189	LYS	1	0.867	0.930	31.128	9.158	9.158	0.000	0.000	0.000	0.000
165	E	190	ASP	-1	-0.866	-0.927	29.292	-9.828	-9.828	0.000	0.000	0.000	0.000
166	E	191	VAL	0	-0.050	-0.024	22.959	-0.137	-0.137	0.000	0.000	0.000	0.000
167	E	192	GLY	0	-0.001	0.009	24.083	0.128	0.128	0.000	0.000	0.000	0.000
168	E	193	THR	0	0.003	-0.022	22.957	-0.483	-0.483	0.000	0.000	0.000	0.000
169	E	194	THR	0	-0.014	0.003	18.068	-0.338	-0.338	0.000	0.000	0.000	0.000
170	E	195	GLN	0	0.021	0.007	17.479	-0.429	-0.429	0.000	0.000	0.000	0.000
171	E	196	VAL	0	0.011	0.014	11.398	-0.357	-0.357	0.000	0.000	0.000	0.000
172	E	197	PRO	0	0.058	0.028	9.856	-0.021	-0.021	0.000	0.000	0.000	0.000
173	E	198	SER	0	-0.023	0.001	9.562	-1.351	-1.351	0.000	0.000	0.000	0.000
174	E	199	ILE	0	-0.016	-0.020	3.099	-3.109	-2.413	0.092	-0.158	-0.631	-0.002
175	E	200	GLY	0	0.046	0.012	4.194	1.652	1.934	-0.001	-0.106	-0.175	0.000
176	E	201	CYS	0	-0.045	-0.012	2.186	-9.454	-8.379	6.064	-4.020	-3.119	-0.029
177	E	202	ASN	0	0.071	0.052	3.408	-0.077	0.508	0.019	-0.171	-0.433	0.002
178	E	203	ILE	0	0.046	0.017	5.159	0.655	0.712	-0.001	-0.003	-0.053	0.000
179	E	204	LYS	1	0.767	0.898	5.567	25.662	25.662	0.000	0.000	0.000	0.000
180	E	205	TRP	0	0.016	0.001	9.592	1.553	1.553	0.000	0.000	0.000	0.000
181	E	206	THR	0	0.007	-0.001	12.577	-0.078	-0.078	0.000	0.000	0.000	0.000
182	E	207	ALA	0	-0.044	-0.017	15.359	-0.085	-0.085	0.000	0.000	0.000	0.000
183	E	208	GLY	0	-0.005	0.007	16.087	0.545	0.545	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:26:LYS)