FMO DATABASE

FMODB ID: Z6LMN

Calculation Name: 3U8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U8Z

Chain ID: A

ChEMBL ID:

UniProt ID: P35240

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3525961.185831
FMO2-HF: Nuclear repulsion	3417173.851716
FMO2-HF: Total energy	-108787.334115
FMO2-MP2: Total energy	-109102.145643

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:20:LYS)

Summations of interaction energy for fragment #1(A:20: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.
-16.419	-13.917	16.235	-9.744	-8.992	-0.104

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.929 / q_NPA : 0.966

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	22	PHE	0	-0.026	-0.019	3.898	1.654	4.098	-0.014	-1.377	-1.053	0.002
4	A	23	THR	0	0.056	0.032	6.662	-1.152	-1.152	0.000	0.000	0.000	0.000
5	A	24	VAL	0	-0.078	-0.041	10.144	1.218	1.218	0.000	0.000	0.000	0.000
6	A	25	ARG	1	0.832	0.905	13.157	15.485	15.485	0.000	0.000	0.000	0.000
7	A	26	ILE	0	-0.056	-0.040	15.778	0.149	0.149	0.000	0.000	0.000	0.000
8	A	27	VAL	0	0.036	0.023	18.540	0.160	0.160	0.000	0.000	0.000	0.000
9	A	28	THR	0	0.016	0.005	21.860	0.156	0.156	0.000	0.000	0.000	0.000
10	A	29	MET	0	-0.011	-0.013	24.246	0.158	0.158	0.000	0.000	0.000	0.000
11	A	30	ASP	-1	-0.859	-0.890	25.855	-11.292	-11.292	0.000	0.000	0.000	0.000
12	A	31	ALA	0	0.016	0.000	23.400	0.188	0.188	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.877	-0.923	20.602	-14.083	-14.083	0.000	0.000	0.000	0.000
14	A	33	MET	0	-0.035	-0.023	17.862	-0.470	-0.470	0.000	0.000	0.000	0.000
15	A	34	GLU	-1	-0.813	-0.901	14.236	-18.535	-18.535	0.000	0.000	0.000	0.000
16	A	35	PHE	0	-0.001	-0.002	11.568	-0.616	-0.616	0.000	0.000	0.000	0.000
17	A	36	ASN	0	-0.002	-0.002	6.584	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	37	CYS	0	-0.011	0.009	7.598	-1.800	-1.800	0.000	0.000	0.000	0.000
19	A	38	GLU	-1	-0.808	-0.899	1.721	-127.290	-128.985	15.561	-7.821	-6.045	-0.103
20	A	39	MET	0	-0.017	-0.010	2.511	7.294	8.928	0.689	-0.541	-1.781	-0.003
21	A	40	LYS	1	0.886	0.934	5.291	37.391	37.510	-0.001	-0.005	-0.113	0.000
22	A	41	TRP	0	0.028	0.024	5.801	4.105	4.105	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.810	0.887	8.778	21.679	21.679	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.020	0.002	12.524	-0.843	-0.843	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.860	0.891	15.222	17.653	17.653	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.843	-0.901	9.921	-27.026	-27.026	0.000	0.000	0.000	0.000
27	A	46	LEU	0	-0.003	0.000	11.831	-0.621	-0.621	0.000	0.000	0.000	0.000
28	A	47	PHE	0	-0.014	-0.015	12.819	0.445	0.445	0.000	0.000	0.000	0.000
29	A	48	ASP	-1	-0.752	-0.871	14.257	-17.833	-17.833	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.036	-0.008	9.771	0.125	0.125	0.000	0.000	0.000	0.000
31	A	50	VAL	0	0.008	0.025	13.274	0.600	0.600	0.000	0.000	0.000	0.000
32	A	51	CYS	0	-0.032	-0.018	16.467	1.037	1.037	0.000	0.000	0.000	0.000
33	A	52	ARG	1	0.946	0.973	11.032	24.805	24.805	0.000	0.000	0.000	0.000
34	A	53	THR	0	-0.039	-0.028	15.082	0.068	0.068	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.012	0.001	17.320	0.676	0.676	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.020	0.025	19.989	0.786	0.786	0.000	0.000	0.000	0.000
37	A	56	LEU	0	-0.071	-0.020	21.119	0.702	0.702	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.960	0.956	21.368	11.832	11.832	0.000	0.000	0.000	0.000
39	A	58	GLU	-1	-0.777	-0.867	23.544	-10.980	-10.980	0.000	0.000	0.000	0.000
40	A	59	THR	0	0.010	-0.013	20.584	0.327	0.327	0.000	0.000	0.000	0.000
41	A	60	TRP	0	-0.017	-0.007	23.765	-0.451	-0.451	0.000	0.000	0.000	0.000
42	A	61	PHE	0	0.050	0.032	26.021	0.138	0.138	0.000	0.000	0.000	0.000
43	A	62	PHE	0	0.005	0.016	23.627	0.138	0.138	0.000	0.000	0.000	0.000
44	A	63	GLY	0	-0.009	-0.008	22.394	-0.199	-0.199	0.000	0.000	0.000	0.000
45	A	64	LEU	0	-0.007	0.001	17.169	0.035	0.035	0.000	0.000	0.000	0.000
46	A	65	GLN	0	-0.029	-0.017	21.474	0.167	0.167	0.000	0.000	0.000	0.000
47	A	66	TYR	0	0.059	0.017	21.264	-0.511	-0.511	0.000	0.000	0.000	0.000
48	A	67	THR	0	0.054	0.026	23.413	0.373	0.373	0.000	0.000	0.000	0.000
49	A	68	ILE	0	-0.037	-0.011	24.118	-0.156	-0.156	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.932	0.946	26.578	9.557	9.557	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.699	-0.828	29.395	-8.957	-8.957	0.000	0.000	0.000	0.000
52	A	71	THR	0	-0.099	-0.042	30.249	0.262	0.262	0.000	0.000	0.000	0.000
53	A	72	VAL	0	0.101	0.057	28.470	-0.320	-0.320	0.000	0.000	0.000	0.000
54	A	73	ALA	0	-0.046	-0.022	24.744	0.200	0.200	0.000	0.000	0.000	0.000
55	A	74	TRP	0	0.063	0.031	24.170	-0.328	-0.328	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.022	0.000	16.241	0.207	0.207	0.000	0.000	0.000	0.000
57	A	76	LYS	1	0.906	0.947	20.201	13.173	13.173	0.000	0.000	0.000	0.000
58	A	77	MET	0	0.047	0.031	17.632	-0.965	-0.965	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.792	-0.885	16.470	-17.524	-17.524	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.917	0.959	16.554	14.758	14.758	0.000	0.000	0.000	0.000
61	A	80	LYS	1	0.973	0.983	10.895	23.563	23.563	0.000	0.000	0.000	0.000
62	A	81	VAL	0	0.016	0.017	11.417	1.923	1.923	0.000	0.000	0.000	0.000
63	A	82	LEU	0	-0.016	0.007	7.799	-0.715	-0.715	0.000	0.000	0.000	0.000
64	A	91	PRO	0	0.015	0.010	14.363	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	92	VAL	0	0.017	-0.002	12.284	0.846	0.846	0.000	0.000	0.000	0.000
66	A	93	THR	0	0.016	0.011	15.072	-0.514	-0.514	0.000	0.000	0.000	0.000
67	A	94	PHE	0	-0.084	-0.040	15.038	0.422	0.422	0.000	0.000	0.000	0.000
68	A	95	HIS	0	0.040	0.021	19.949	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	96	PHE	0	-0.028	-0.019	20.025	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	97	LEU	0	0.009	0.002	22.896	0.464	0.464	0.000	0.000	0.000	0.000
71	A	98	ALA	0	0.030	0.011	26.040	-0.398	-0.398	0.000	0.000	0.000	0.000
72	A	99	LYS	1	0.799	0.895	26.427	12.070	12.070	0.000	0.000	0.000	0.000
73	A	100	PHE	0	-0.077	-0.038	28.181	0.326	0.326	0.000	0.000	0.000	0.000
74	A	101	TYR	0	0.100	0.050	31.349	-0.282	-0.282	0.000	0.000	0.000	0.000
75	A	102	PRO	0	-0.027	-0.008	33.435	0.020	0.020	0.000	0.000	0.000	0.000
76	A	103	GLU	-1	-0.822	-0.901	35.552	-7.955	-7.955	0.000	0.000	0.000	0.000
77	A	104	ASN	0	-0.011	-0.019	38.385	0.173	0.173	0.000	0.000	0.000	0.000
78	A	105	ALA	0	0.007	0.000	36.623	-0.233	-0.233	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.787	-0.902	36.506	-7.919	-7.919	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.950	-0.954	37.826	-7.993	-7.993	0.000	0.000	0.000	0.000
81	A	108	GLU	-1	-0.794	-0.901	33.849	-9.412	-9.412	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.080	-0.027	31.406	-0.431	-0.431	0.000	0.000	0.000	0.000
83	A	110	VAL	0	0.064	0.044	31.696	0.147	0.147	0.000	0.000	0.000	0.000
84	A	111	GLN	0	-0.079	-0.058	24.939	-0.160	-0.160	0.000	0.000	0.000	0.000
85	A	112	GLU	-1	-0.716	-0.820	30.026	-10.039	-10.039	0.000	0.000	0.000	0.000
86	A	113	ILE	0	-0.007	0.003	24.349	0.128	0.128	0.000	0.000	0.000	0.000
87	A	114	THR	0	-0.048	-0.047	26.977	0.015	0.015	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.086	0.042	28.828	0.157	0.157	0.000	0.000	0.000	0.000
89	A	116	HIS	1	0.779	0.853	28.417	10.845	10.845	0.000	0.000	0.000	0.000
90	A	117	LEU	0	-0.057	-0.043	24.735	0.045	0.045	0.000	0.000	0.000	0.000
91	A	118	PHE	0	-0.013	-0.016	29.313	0.068	0.068	0.000	0.000	0.000	0.000
92	A	119	PHE	0	0.049	0.036	32.191	0.240	0.240	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.030	-0.016	30.013	0.291	0.291	0.000	0.000	0.000	0.000
94	A	121	GLN	0	-0.019	-0.009	29.792	-0.237	-0.237	0.000	0.000	0.000	0.000
95	A	122	VAL	0	0.002	0.000	32.864	0.165	0.165	0.000	0.000	0.000	0.000
96	A	123	LYS	1	0.959	1.000	35.465	9.196	9.196	0.000	0.000	0.000	0.000
97	A	124	LYS	1	0.783	0.881	33.073	9.296	9.296	0.000	0.000	0.000	0.000
98	A	125	GLN	0	-0.024	-0.026	34.303	0.273	0.273	0.000	0.000	0.000	0.000
99	A	126	ILE	0	0.029	0.025	38.237	0.189	0.189	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.033	-0.021	38.835	0.161	0.161	0.000	0.000	0.000	0.000
101	A	128	ASP	-1	-0.815	-0.884	37.114	-8.689	-8.689	0.000	0.000	0.000	0.000
102	A	129	GLU	-1	-0.930	-0.953	40.702	-6.865	-6.865	0.000	0.000	0.000	0.000
103	A	130	LYS	1	0.751	0.867	35.479	8.828	8.828	0.000	0.000	0.000	0.000
104	A	131	ILE	0	-0.045	-0.014	39.126	0.009	0.009	0.000	0.000	0.000	0.000
105	A	132	TYR	0	0.048	-0.002	42.761	0.058	0.058	0.000	0.000	0.000	0.000
106	A	133	CYS	0	-0.003	-0.002	45.813	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	134	PRO	0	0.046	0.037	47.824	0.095	0.095	0.000	0.000	0.000	0.000
108	A	135	PRO	0	0.024	0.006	50.772	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	136	GLU	-1	-0.918	-0.957	52.167	-5.998	-5.998	0.000	0.000	0.000	0.000
110	A	137	ALA	0	0.067	0.027	48.174	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	138	SER	0	-0.003	-0.015	47.420	-0.191	-0.191	0.000	0.000	0.000	0.000
112	A	139	VAL	0	-0.016	-0.011	47.590	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	140	LEU	0	0.028	0.029	48.422	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	141	LEU	0	0.023	0.011	42.748	-0.131	-0.131	0.000	0.000	0.000	0.000
115	A	142	ALA	0	-0.031	-0.019	44.056	-0.187	-0.187	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.042	-0.029	45.014	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	144	TYR	0	0.014	-0.012	42.709	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	145	ALA	0	-0.010	-0.011	40.611	-0.207	-0.207	0.000	0.000	0.000	0.000
119	A	146	VAL	0	-0.065	-0.031	40.872	-0.162	-0.162	0.000	0.000	0.000	0.000
120	A	147	GLN	0	-0.034	-0.033	42.541	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	148	ALA	0	0.026	0.023	37.727	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	149	LYS	1	0.801	0.925	37.697	7.812	7.812	0.000	0.000	0.000	0.000
123	A	150	TYR	0	-0.042	-0.031	38.510	-0.142	-0.142	0.000	0.000	0.000	0.000
124	A	151	GLY	0	0.057	0.032	39.319	0.092	0.092	0.000	0.000	0.000	0.000
125	A	152	ASP	-1	-1.002	-0.986	40.207	-7.478	-7.478	0.000	0.000	0.000	0.000
126	A	178	GLN	0	0.013	-0.001	44.678	0.077	0.077	0.000	0.000	0.000	0.000
127	A	179	MET	0	-0.065	-0.046	43.138	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	180	THR	0	-0.003	-0.023	46.818	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	181	PRO	0	0.024	-0.005	48.916	-0.124	-0.124	0.000	0.000	0.000	0.000
130	A	182	GLU	-1	-0.783	-0.872	49.985	-6.153	-6.153	0.000	0.000	0.000	0.000
131	A	183	MET	0	0.009	0.033	46.969	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	184	TRP	0	-0.060	-0.036	41.491	-0.309	-0.309	0.000	0.000	0.000	0.000
133	A	185	GLU	-1	-0.870	-0.943	45.777	-6.866	-6.866	0.000	0.000	0.000	0.000
134	A	186	GLU	-1	-0.945	-0.971	47.754	-6.497	-6.497	0.000	0.000	0.000	0.000
135	A	187	ARG	1	0.904	0.936	40.271	7.606	7.606	0.000	0.000	0.000	0.000
136	A	188	ILE	0	-0.001	0.010	42.813	-0.237	-0.237	0.000	0.000	0.000	0.000
137	A	189	THR	0	-0.060	-0.035	43.466	-0.099	-0.099	0.000	0.000	0.000	0.000
138	A	190	ALA	0	-0.008	0.001	44.032	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	191	TRP	0	0.026	0.022	34.592	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	192	TYR	0	-0.007	-0.020	39.821	-0.258	-0.258	0.000	0.000	0.000	0.000
141	A	193	ALA	0	-0.054	-0.033	40.863	-0.109	-0.109	0.000	0.000	0.000	0.000
142	A	194	GLU	-1	-0.843	-0.906	39.112	-8.158	-8.158	0.000	0.000	0.000	0.000
143	A	195	HIS	1	0.736	0.871	35.480	8.535	8.535	0.000	0.000	0.000	0.000
144	A	196	ARG	1	1.001	1.006	37.213	7.661	7.661	0.000	0.000	0.000	0.000
145	A	197	GLY	0	-0.015	0.007	34.119	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	198	ARG	1	0.831	0.876	31.208	10.209	10.209	0.000	0.000	0.000	0.000
147	A	199	ALA	0	0.015	0.014	34.890	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	200	ARG	1	0.828	0.892	33.554	9.195	9.195	0.000	0.000	0.000	0.000
149	A	201	ASP	-1	-0.853	-0.942	35.351	-8.474	-8.474	0.000	0.000	0.000	0.000
150	A	202	GLU	-1	-0.908	-0.967	37.080	-8.289	-8.289	0.000	0.000	0.000	0.000
151	A	203	ALA	0	0.016	0.023	39.729	0.098	0.098	0.000	0.000	0.000	0.000
152	A	204	GLU	-1	-0.770	-0.868	33.972	-9.755	-9.755	0.000	0.000	0.000	0.000
153	A	205	MET	0	-0.019	0.004	36.176	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	206	GLU	-1	-0.809	-0.880	38.947	-7.148	-7.148	0.000	0.000	0.000	0.000
155	A	207	TYR	0	-0.009	-0.012	39.366	0.043	0.043	0.000	0.000	0.000	0.000
156	A	208	LEU	0	-0.054	-0.043	35.110	0.046	0.046	0.000	0.000	0.000	0.000
157	A	209	LYS	1	0.812	0.898	39.715	7.533	7.533	0.000	0.000	0.000	0.000
158	A	210	ILE	0	0.022	0.028	42.684	0.140	0.140	0.000	0.000	0.000	0.000
159	A	211	ALA	0	-0.016	-0.025	40.658	0.064	0.064	0.000	0.000	0.000	0.000
160	A	212	GLN	0	-0.029	-0.027	40.429	-0.207	-0.207	0.000	0.000	0.000	0.000
161	A	213	ASP	-1	-0.900	-0.939	42.027	-7.035	-7.035	0.000	0.000	0.000	0.000
162	A	214	LEU	0	-0.085	-0.034	43.883	0.185	0.185	0.000	0.000	0.000	0.000
163	A	215	GLU	-1	-0.885	-0.959	44.654	-6.613	-6.613	0.000	0.000	0.000	0.000
164	A	216	MET	0	-0.078	-0.019	43.476	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	217	TYR	0	0.009	0.022	37.224	-0.358	-0.358	0.000	0.000	0.000	0.000
166	A	218	GLY	0	0.000	-0.003	37.195	0.019	0.019	0.000	0.000	0.000	0.000
167	A	219	VAL	0	-0.049	-0.004	38.019	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	220	ASN	0	-0.097	-0.053	34.913	-0.289	-0.289	0.000	0.000	0.000	0.000
169	A	221	TYR	0	0.037	-0.001	38.156	0.097	0.097	0.000	0.000	0.000	0.000
170	A	222	PHE	0	-0.039	-0.035	35.345	-0.233	-0.233	0.000	0.000	0.000	0.000
171	A	223	ALA	0	0.021	0.018	40.614	0.173	0.173	0.000	0.000	0.000	0.000
172	A	224	ILE	0	-0.068	-0.027	42.381	-0.147	-0.147	0.000	0.000	0.000	0.000
173	A	225	ARG	1	0.854	0.925	44.949	6.726	6.726	0.000	0.000	0.000	0.000
174	A	226	ASN	0	0.064	0.037	47.851	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	227	LYS	1	0.871	0.903	48.721	6.507	6.507	0.000	0.000	0.000	0.000
176	A	228	LYS	1	0.930	0.972	52.266	5.637	5.637	0.000	0.000	0.000	0.000
177	A	229	GLY	0	0.023	0.023	51.505	0.075	0.075	0.000	0.000	0.000	0.000
178	A	230	THR	0	-0.012	-0.013	52.239	0.000	0.000	0.000	0.000	0.000	0.000
179	A	231	GLU	-1	-0.838	-0.895	48.816	-6.594	-6.594	0.000	0.000	0.000	0.000
180	A	232	LEU	0	-0.008	-0.012	48.335	0.118	0.118	0.000	0.000	0.000	0.000
181	A	233	LEU	0	-0.015	-0.002	43.851	-0.165	-0.165	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.035	-0.011	40.434	0.086	0.086	0.000	0.000	0.000	0.000
183	A	235	GLY	0	0.062	0.022	41.946	-0.139	-0.139	0.000	0.000	0.000	0.000
184	A	236	VAL	0	-0.074	-0.052	36.809	0.068	0.068	0.000	0.000	0.000	0.000
185	A	237	ASP	-1	-0.683	-0.821	38.192	-7.950	-7.950	0.000	0.000	0.000	0.000
186	A	238	ALA	0	0.038	0.014	37.739	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	239	LEU	0	0.044	0.012	38.679	0.024	0.024	0.000	0.000	0.000	0.000
188	A	240	GLY	0	-0.002	-0.018	41.635	0.160	0.160	0.000	0.000	0.000	0.000
189	A	241	LEU	0	-0.066	-0.017	40.122	-0.155	-0.155	0.000	0.000	0.000	0.000
190	A	242	HIS	1	0.847	0.898	43.324	7.521	7.521	0.000	0.000	0.000	0.000
191	A	243	ILE	0	-0.027	-0.002	45.564	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	244	TYR	0	0.051	0.018	45.040	0.046	0.046	0.000	0.000	0.000	0.000
193	A	245	ASP	-1	-0.715	-0.866	49.571	-5.956	-5.956	0.000	0.000	0.000	0.000
194	A	246	PRO	0	-0.078	-0.042	48.786	-0.097	-0.097	0.000	0.000	0.000	0.000
195	A	247	GLU	-1	-0.899	-0.947	49.194	-6.419	-6.419	0.000	0.000	0.000	0.000
196	A	248	ASN	0	0.020	0.006	50.963	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	249	ARG	1	0.937	0.969	42.325	7.226	7.226	0.000	0.000	0.000	0.000
198	A	250	LEU	0	0.020	0.035	47.234	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	251	THR	0	0.056	0.015	49.509	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	252	PRO	0	-0.080	-0.027	48.567	0.042	0.042	0.000	0.000	0.000	0.000
201	A	253	LYS	1	0.805	0.890	50.600	6.017	6.017	0.000	0.000	0.000	0.000
202	A	254	ILE	0	-0.022	-0.011	50.699	0.098	0.098	0.000	0.000	0.000	0.000
203	A	255	SER	0	0.024	0.017	48.214	-0.201	-0.201	0.000	0.000	0.000	0.000
204	A	256	PHE	0	-0.011	-0.016	45.961	0.131	0.131	0.000	0.000	0.000	0.000
205	A	257	PRO	0	0.080	0.047	45.108	-0.221	-0.221	0.000	0.000	0.000	0.000
206	A	258	TRP	0	-0.007	0.002	38.666	0.043	0.043	0.000	0.000	0.000	0.000
207	A	259	ASN	0	-0.007	-0.010	42.710	-0.145	-0.145	0.000	0.000	0.000	0.000
208	A	260	GLU	-1	-0.900	-0.947	44.823	-6.454	-6.454	0.000	0.000	0.000	0.000
209	A	261	ILE	0	-0.050	-0.016	42.818	0.134	0.134	0.000	0.000	0.000	0.000
210	A	262	ARG	1	0.935	0.979	44.416	6.691	6.691	0.000	0.000	0.000	0.000
211	A	263	ASN	0	-0.030	-0.029	42.163	-0.100	-0.100	0.000	0.000	0.000	0.000
212	A	264	ILE	0	0.076	0.052	39.838	0.145	0.145	0.000	0.000	0.000	0.000
213	A	265	SER	0	-0.014	-0.009	40.475	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	266	TYR	0	-0.019	-0.008	36.750	0.073	0.073	0.000	0.000	0.000	0.000
215	A	267	SER	0	0.021	0.004	39.651	-0.165	-0.165	0.000	0.000	0.000	0.000
216	A	268	ASP	-1	-0.926	-0.947	40.281	-7.311	-7.311	0.000	0.000	0.000	0.000
217	A	269	LYS	1	0.877	0.929	38.918	7.867	7.867	0.000	0.000	0.000	0.000
218	A	270	GLU	-1	-0.779	-0.880	41.155	-6.709	-6.709	0.000	0.000	0.000	0.000
219	A	271	PHE	0	-0.012	-0.010	37.869	-0.196	-0.196	0.000	0.000	0.000	0.000
220	A	272	THR	0	-0.073	-0.050	43.226	0.287	0.287	0.000	0.000	0.000	0.000
221	A	273	ILE	0	0.048	0.029	44.070	-0.179	-0.179	0.000	0.000	0.000	0.000
222	A	274	LYS	1	0.861	0.919	45.084	7.319	7.319	0.000	0.000	0.000	0.000
223	A	275	PRO	0	0.084	0.044	47.054	-0.172	-0.172	0.000	0.000	0.000	0.000
224	A	276	LEU	0	-0.040	-0.014	47.475	0.065	0.065	0.000	0.000	0.000	0.000
225	A	277	ASP	-1	-0.795	-0.903	49.939	-5.686	-5.686	0.000	0.000	0.000	0.000
226	A	278	LYS	1	0.887	0.928	51.510	6.185	6.185	0.000	0.000	0.000	0.000
227	A	279	LYS	1	0.869	0.933	55.519	5.632	5.632	0.000	0.000	0.000	0.000
228	A	280	ILE	0	-0.010	0.017	52.729	0.046	0.046	0.000	0.000	0.000	0.000
229	A	281	ASP	-1	-0.877	-0.928	54.358	-5.745	-5.745	0.000	0.000	0.000	0.000
230	A	282	VAL	0	-0.087	-0.058	50.065	-0.142	-0.142	0.000	0.000	0.000	0.000
231	A	283	PHE	0	0.044	0.027	47.497	0.089	0.089	0.000	0.000	0.000	0.000
232	A	284	LYS	1	0.880	0.946	47.668	6.366	6.366	0.000	0.000	0.000	0.000
233	A	285	PHE	0	0.007	0.005	41.956	0.115	0.115	0.000	0.000	0.000	0.000
234	A	286	ASN	0	-0.031	-0.007	44.352	-0.196	-0.196	0.000	0.000	0.000	0.000
235	A	287	SER	0	0.060	0.016	38.884	0.037	0.037	0.000	0.000	0.000	0.000
236	A	288	SER	0	0.061	0.036	40.641	-0.161	-0.161	0.000	0.000	0.000	0.000
237	A	289	LYS	1	0.865	0.932	35.007	8.495	8.495	0.000	0.000	0.000	0.000
238	A	290	LEU	0	0.063	0.023	33.056	-0.121	-0.121	0.000	0.000	0.000	0.000
239	A	291	ARG	1	0.817	0.877	30.211	9.130	9.130	0.000	0.000	0.000	0.000
240	A	292	VAL	0	0.072	0.036	31.565	-0.264	-0.264	0.000	0.000	0.000	0.000
241	A	293	ASN	0	0.032	0.016	34.184	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	294	LYS	1	0.946	0.968	28.927	10.270	10.270	0.000	0.000	0.000	0.000
243	A	295	LEU	0	-0.012	0.008	30.109	-0.197	-0.197	0.000	0.000	0.000	0.000
244	A	296	ILE	0	0.064	0.036	32.037	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	297	LEU	0	0.008	0.009	33.546	0.013	0.013	0.000	0.000	0.000	0.000
246	A	298	GLN	0	-0.031	-0.013	27.543	-0.327	-0.327	0.000	0.000	0.000	0.000
247	A	299	LEU	0	0.011	0.015	31.160	-0.156	-0.156	0.000	0.000	0.000	0.000
248	A	300	CYS	0	-0.019	-0.010	33.238	0.199	0.199	0.000	0.000	0.000	0.000
249	A	301	ILE	0	-0.026	-0.007	31.214	0.066	0.066	0.000	0.000	0.000	0.000
250	A	302	GLY	0	0.031	0.016	31.300	0.031	0.031	0.000	0.000	0.000	0.000
251	A	303	ASN	0	-0.013	-0.026	31.927	0.009	0.009	0.000	0.000	0.000	0.000
252	A	304	HIS	0	-0.034	-0.007	35.163	0.380	0.380	0.000	0.000	0.000	0.000
253	A	305	ASP	-1	-0.878	-0.940	32.559	-9.555	-9.555	0.000	0.000	0.000	0.000
254	A	306	LEU	0	-0.076	-0.043	30.393	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	307	PHE	0	0.024	0.015	34.319	0.142	0.142	0.000	0.000	0.000	0.000
256	A	308	MET	0	0.011	-0.002	37.161	0.260	0.260	0.000	0.000	0.000	0.000
257	A	309	ARG	1	0.925	0.967	28.509	10.710	10.710	0.000	0.000	0.000	0.000
258	A	310	ARG	1	0.760	0.885	34.675	9.014	9.014	0.000	0.000	0.000	0.000
259	A	311	ARG	1	0.780	0.891	38.427	7.931	7.931	0.000	0.000	0.000	0.000
260	A	312	LYS	1	0.934	0.981	38.881	8.242	8.242	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)