FMO DATABASE

FMODB ID: 98422

Calculation Name: 2XLF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XLF

Chain ID: A

ChEMBL ID:

UniProt ID: P73600

Base Structure: X-ray

Registration Date: 2023-09-21

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3019450.111701
FMO2-HF: Nuclear repulsion	2926978.212124
FMO2-HF: Total energy	-92471.899577
FMO2-MP2: Total energy	-92739.905204

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:36:HIS)

Summations of interaction energy for fragment #1(A:36:HIS)

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.
-61.092	-49.232	15.26	-11.464	-15.657	-0.066

Interaction energy analysis for fragmet #1(A:36:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.030

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	38	PHE	0	0.032	0.014	3.829	-2.632	0.730	-0.017	-1.786	-1.559	0.006
4	A	39	ASP	-1	-0.837	-0.914	6.148	-0.600	-0.600	0.000	0.000	0.000	0.000
5	A	40	ASP	-1	-0.829	-0.931	9.785	-1.355	-1.355	0.000	0.000	0.000	0.000
6	A	41	ILE	0	-0.024	0.009	8.262	-0.359	-0.359	0.000	0.000	0.000	0.000
7	A	42	PRO	0	0.062	0.049	11.951	0.234	0.234	0.000	0.000	0.000	0.000
8	A	43	MET	0	0.007	0.024	15.656	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	44	PRO	0	-0.001	-0.014	18.001	0.082	0.082	0.000	0.000	0.000	0.000
10	A	45	LYS	1	0.854	0.934	20.847	0.746	0.746	0.000	0.000	0.000	0.000
11	A	46	LEU	0	-0.015	-0.010	24.175	0.037	0.037	0.000	0.000	0.000	0.000
12	A	47	ALA	0	-0.010	-0.010	26.792	0.009	0.009	0.000	0.000	0.000	0.000
13	A	48	ASP	-1	-0.925	-0.959	29.893	-0.407	-0.407	0.000	0.000	0.000	0.000
14	A	49	PRO	0	-0.032	-0.010	25.953	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	50	LEU	0	-0.042	-0.006	25.673	0.056	0.056	0.000	0.000	0.000	0.000
16	A	51	LEU	0	0.020	0.011	25.139	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	52	ILE	0	-0.025	-0.023	25.034	0.049	0.049	0.000	0.000	0.000	0.000
18	A	53	TYR	0	0.018	0.006	25.122	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	54	THR	0	-0.035	-0.058	22.362	0.060	0.060	0.000	0.000	0.000	0.000
20	A	55	PRO	0	0.003	-0.024	25.568	0.020	0.020	0.000	0.000	0.000	0.000
21	A	56	ALA	0	-0.047	-0.002	22.486	0.039	0.039	0.000	0.000	0.000	0.000
22	A	57	ASN	0	-0.024	-0.005	23.467	0.004	0.004	0.000	0.000	0.000	0.000
23	A	58	GLU	-1	-0.755	-0.850	19.095	-0.836	-0.836	0.000	0.000	0.000	0.000
24	A	59	ILE	0	-0.013	0.001	22.289	0.036	0.036	0.000	0.000	0.000	0.000
25	A	60	PHE	0	-0.004	-0.020	18.937	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	61	ASP	-1	-0.851	-0.920	20.917	-0.745	-0.745	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.025	-0.021	20.165	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	63	ALA	0	-0.024	-0.007	20.558	0.083	0.083	0.000	0.000	0.000	0.000
29	A	64	SER	0	-0.032	-0.040	20.260	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	65	CYS	0	0.021	0.011	18.680	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	66	SER	0	-0.006	-0.002	19.943	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	67	ALA	0	0.024	0.014	20.071	0.044	0.044	0.000	0.000	0.000	0.000
33	A	68	LYS	1	0.880	0.918	20.950	0.787	0.787	0.000	0.000	0.000	0.000
34	A	69	ASP	-1	-0.812	-0.866	17.997	-0.996	-0.996	0.000	0.000	0.000	0.000
35	A	70	ILE	0	0.025	0.019	13.998	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	71	GLY	0	0.021	0.003	18.218	0.085	0.085	0.000	0.000	0.000	0.000
37	A	72	PHE	0	0.017	0.015	15.606	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	73	ALA	0	-0.011	0.004	17.337	0.129	0.129	0.000	0.000	0.000	0.000
39	A	74	ILE	0	-0.023	-0.007	13.939	-0.169	-0.169	0.000	0.000	0.000	0.000
40	A	75	ALA	0	0.028	0.012	15.908	0.182	0.182	0.000	0.000	0.000	0.000
41	A	76	HIS	1	0.811	0.895	15.166	1.353	1.353	0.000	0.000	0.000	0.000
42	A	77	ALA	0	-0.003	-0.006	16.664	0.132	0.132	0.000	0.000	0.000	0.000
43	A	78	GLN	0	0.014	0.006	17.895	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	79	ILE	0	0.003	0.011	17.406	0.044	0.044	0.000	0.000	0.000	0.000
45	A	80	PRO	0	0.031	0.014	20.526	0.019	0.019	0.000	0.000	0.000	0.000
46	A	81	PRO	0	0.032	0.008	22.425	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	82	GLY	0	-0.021	-0.007	22.433	0.014	0.014	0.000	0.000	0.000	0.000
48	A	83	GLY	0	-0.037	-0.003	22.700	0.011	0.011	0.000	0.000	0.000	0.000
49	A	84	GLY	0	0.034	-0.005	19.916	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	85	PRO	0	-0.073	-0.018	18.516	0.071	0.071	0.000	0.000	0.000	0.000
51	A	86	MET	0	0.007	0.008	20.419	0.015	0.015	0.000	0.000	0.000	0.000
52	A	87	PRO	0	-0.020	-0.003	19.830	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	88	HIS	0	-0.004	0.001	17.822	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	89	ILE	0	-0.029	-0.002	18.901	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	90	HIS	0	0.032	0.021	17.158	0.012	0.012	0.000	0.000	0.000	0.000
56	A	91	TYR	0	0.005	-0.029	19.329	0.014	0.014	0.000	0.000	0.000	0.000
57	A	92	PHE	0	0.000	0.011	20.911	0.019	0.019	0.000	0.000	0.000	0.000
58	A	93	ILE	0	-0.035	-0.008	15.238	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	94	ASN	0	0.005	0.020	12.249	0.151	0.151	0.000	0.000	0.000	0.000
60	A	95	GLU	-1	-0.777	-0.906	11.678	-1.404	-1.404	0.000	0.000	0.000	0.000
61	A	96	TRP	0	-0.047	-0.026	5.773	0.455	0.455	0.000	0.000	0.000	0.000
62	A	97	PHE	0	0.006	0.002	7.538	0.541	0.541	0.000	0.000	0.000	0.000
63	A	98	TRP	0	-0.028	-0.022	6.533	-0.709	-0.709	0.000	0.000	0.000	0.000
64	A	99	THR	0	0.081	0.043	8.549	0.445	0.445	0.000	0.000	0.000	0.000
65	A	100	PRO	0	-0.021	-0.009	9.984	0.037	0.037	0.000	0.000	0.000	0.000
66	A	101	GLU	-1	-0.861	-0.952	12.095	-0.568	-0.568	0.000	0.000	0.000	0.000
67	A	102	GLY	0	0.005	0.025	10.262	0.163	0.163	0.000	0.000	0.000	0.000
68	A	103	GLY	0	0.014	0.003	11.066	0.013	0.013	0.000	0.000	0.000	0.000
69	A	104	ILE	0	-0.043	-0.018	12.596	0.108	0.108	0.000	0.000	0.000	0.000
70	A	105	GLU	-1	-0.776	-0.847	11.976	-0.199	-0.199	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.041	-0.026	9.614	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.014	-0.007	13.084	0.189	0.189	0.000	0.000	0.000	0.000
73	A	108	HIS	0	-0.001	-0.001	11.055	-0.336	-0.336	0.000	0.000	0.000	0.000
74	A	109	SER	0	0.022	0.011	14.093	0.115	0.115	0.000	0.000	0.000	0.000
75	A	110	THR	0	0.006	-0.007	14.511	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	111	LYS	1	0.918	0.973	16.157	0.008	0.008	0.000	0.000	0.000	0.000
77	A	112	GLN	0	0.004	0.016	16.669	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	113	TYR	0	0.020	-0.012	19.729	0.076	0.076	0.000	0.000	0.000	0.000
79	A	114	PRO	0	0.024	0.011	22.608	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	115	ASN	0	-0.026	-0.025	23.610	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	116	MET	0	-0.012	0.012	25.421	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	117	ASP	-1	-0.902	-0.942	26.980	-0.218	-0.218	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.970	-0.960	28.719	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	119	LEU	0	-0.003	-0.001	27.640	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	120	PRO	0	-0.009	-0.004	24.231	0.027	0.027	0.000	0.000	0.000	0.000
86	A	121	VAL	0	0.051	0.012	27.240	0.003	0.003	0.000	0.000	0.000	0.000
87	A	122	VAL	0	-0.013	-0.022	30.183	0.014	0.014	0.000	0.000	0.000	0.000
88	A	123	GLY	0	-0.043	-0.008	32.753	0.015	0.015	0.000	0.000	0.000	0.000
89	A	124	GLY	0	-0.014	-0.008	34.106	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	125	ALA	0	0.056	0.038	29.288	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	126	GLY	0	-0.050	-0.024	28.937	0.019	0.019	0.000	0.000	0.000	0.000
92	A	127	ARG	1	0.869	0.948	26.469	0.033	0.033	0.000	0.000	0.000	0.000
93	A	128	GLY	0	-0.011	-0.004	22.699	0.028	0.028	0.000	0.000	0.000	0.000
94	A	129	ASP	-1	-0.844	-0.901	20.978	0.120	0.120	0.000	0.000	0.000	0.000
95	A	130	LEU	0	-0.041	-0.024	17.184	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	131	TYR	0	-0.028	-0.027	13.971	0.119	0.119	0.000	0.000	0.000	0.000
97	A	132	SER	0	-0.039	-0.027	13.898	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	133	ILE	0	-0.056	-0.029	7.403	0.207	0.207	0.000	0.000	0.000	0.000
99	A	134	GLN	0	-0.024	-0.018	10.338	-0.295	-0.295	0.000	0.000	0.000	0.000
100	A	135	SER	0	-0.049	-0.033	7.643	0.045	0.045	0.000	0.000	0.000	0.000
101	A	136	GLU	-1	-0.879	-0.955	6.066	0.131	0.131	0.000	0.000	0.000	0.000
102	A	137	PRO	0	-0.008	-0.016	7.719	-0.572	-0.572	0.000	0.000	0.000	0.000
103	A	138	LYS	1	0.752	0.864	7.365	1.406	1.406	0.000	0.000	0.000	0.000
104	A	139	GLN	0	-0.003	0.010	3.097	-0.893	-0.306	0.017	-0.158	-0.446	0.000
105	A	140	LEU	0	-0.028	-0.011	2.426	-0.278	1.414	0.940	-0.748	-1.884	0.002
106	A	141	ILE	0	-0.023	-0.007	2.524	-6.149	-3.773	0.818	-1.318	-1.876	-0.021
107	A	142	TYR	0	0.009	0.003	5.213	-0.040	0.033	-0.001	-0.003	-0.069	0.000
108	A	143	SER	0	-0.014	-0.036	6.642	0.876	0.876	0.000	0.000	0.000	0.000
109	A	144	PRO	0	-0.014	-0.008	10.032	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	145	ASN	0	0.049	0.029	12.809	0.051	0.051	0.000	0.000	0.000	0.000
111	A	146	HIS	0	-0.021	-0.021	16.413	0.074	0.074	0.000	0.000	0.000	0.000
112	A	147	TYR	0	-0.006	0.010	13.921	0.164	0.164	0.000	0.000	0.000	0.000
113	A	148	MET	0	-0.050	-0.014	16.609	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	149	HIS	1	0.874	0.939	14.050	1.009	1.009	0.000	0.000	0.000	0.000
115	A	150	GLY	0	0.027	0.012	15.549	0.026	0.026	0.000	0.000	0.000	0.000
116	A	151	PHE	0	-0.020	-0.011	14.691	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	152	VAL	0	0.031	0.024	16.573	0.038	0.038	0.000	0.000	0.000	0.000
118	A	153	ASN	0	0.014	0.006	16.839	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	154	PRO	0	-0.020	-0.006	16.971	0.043	0.043	0.000	0.000	0.000	0.000
120	A	155	THR	0	-0.040	-0.026	17.858	0.056	0.056	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.902	-0.954	20.754	-0.224	-0.224	0.000	0.000	0.000	0.000
122	A	157	LYS	1	0.839	0.922	18.523	0.524	0.524	0.000	0.000	0.000	0.000
123	A	158	THR	0	-0.009	-0.009	21.043	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	159	LEU	0	-0.019	0.017	15.563	0.024	0.024	0.000	0.000	0.000	0.000
125	A	160	PRO	0	-0.002	0.018	15.408	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	161	ILE	0	-0.012	-0.016	11.935	-0.101	-0.101	0.000	0.000	0.000	0.000
127	A	162	VAL	0	-0.047	-0.016	11.676	0.169	0.169	0.000	0.000	0.000	0.000
128	A	163	PHE	0	0.035	0.031	11.273	-0.341	-0.341	0.000	0.000	0.000	0.000
129	A	164	VAL	0	0.009	-0.008	10.835	0.158	0.158	0.000	0.000	0.000	0.000
130	A	165	TRP	0	-0.009	-0.022	12.395	-0.110	-0.110	0.000	0.000	0.000	0.000
131	A	166	MET	0	0.009	-0.002	13.200	0.018	0.018	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.885	0.939	15.177	0.888	0.888	0.000	0.000	0.000	0.000
133	A	168	ASN	0	-0.047	-0.034	17.473	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	169	GLU	-1	-0.904	-0.973	18.689	-0.661	-0.661	0.000	0.000	0.000	0.000
135	A	170	VAL	0	-0.042	-0.018	21.578	0.053	0.053	0.000	0.000	0.000	0.000
136	A	171	ALA	0	-0.038	0.005	21.842	0.037	0.037	0.000	0.000	0.000	0.000
137	A	172	PRO	0	-0.012	0.003	23.861	0.013	0.013	0.000	0.000	0.000	0.000
138	A	173	ASP	-1	-0.860	-0.909	25.657	-0.597	-0.597	0.000	0.000	0.000	0.000
139	A	174	PHE	0	0.016	0.015	25.184	0.036	0.036	0.000	0.000	0.000	0.000
140	A	175	PRO	0	0.017	0.007	27.548	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	176	TYR	0	-0.018	-0.019	24.702	0.008	0.008	0.000	0.000	0.000	0.000
142	A	177	HIS	1	0.788	0.873	24.251	0.515	0.515	0.000	0.000	0.000	0.000
143	A	178	ASP	-1	-0.719	-0.816	20.532	-0.829	-0.829	0.000	0.000	0.000	0.000
144	A	179	GLY	0	0.035	0.017	19.847	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	180	GLY	0	0.010	0.012	21.642	0.033	0.033	0.000	0.000	0.000	0.000
146	A	181	MET	0	0.012	0.015	18.361	0.067	0.067	0.000	0.000	0.000	0.000
147	A	182	ARG	1	0.876	0.911	21.602	0.706	0.706	0.000	0.000	0.000	0.000
148	A	183	GLH	0	-0.053	-0.088	23.220	0.062	0.062	0.000	0.000	0.000	0.000
149	A	184	TYR	0	-0.009	-0.001	22.716	0.034	0.034	0.000	0.000	0.000	0.000
150	A	185	PHE	0	0.040	0.001	19.736	0.049	0.049	0.000	0.000	0.000	0.000
151	A	186	GLN	0	-0.007	0.002	25.322	0.002	0.002	0.000	0.000	0.000	0.000
152	A	187	ALA	0	-0.045	-0.006	28.149	0.035	0.035	0.000	0.000	0.000	0.000
153	A	188	VAL	0	-0.028	-0.017	27.130	0.032	0.032	0.000	0.000	0.000	0.000
154	A	189	GLY	0	0.003	0.001	28.093	0.022	0.022	0.000	0.000	0.000	0.000
155	A	190	PRO	0	-0.054	-0.006	29.087	0.007	0.007	0.000	0.000	0.000	0.000
156	A	191	ARG	1	0.969	0.975	29.722	0.442	0.442	0.000	0.000	0.000	0.000
157	A	192	ILE	0	-0.022	-0.004	26.770	0.030	0.030	0.000	0.000	0.000	0.000
158	A	193	THR	0	-0.023	-0.026	30.784	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	194	ASP	-1	-0.839	-0.936	32.994	-0.318	-0.318	0.000	0.000	0.000	0.000
160	A	195	LEU	0	-0.010	-0.001	26.872	0.000	0.000	0.000	0.000	0.000	0.000
161	A	196	ASN	0	-0.089	-0.041	30.440	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	197	ASN	0	-0.058	-0.022	33.078	0.027	0.027	0.000	0.000	0.000	0.000
163	A	198	LEU	0	0.000	0.011	28.413	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	199	PRO	0	-0.011	0.007	30.787	0.021	0.021	0.000	0.000	0.000	0.000
165	A	200	GLU	-1	-0.926	-0.965	32.521	-0.247	-0.247	0.000	0.000	0.000	0.000
166	A	201	LEU	0	-0.060	-0.013	28.749	0.003	0.003	0.000	0.000	0.000	0.000
167	A	202	THR	0	0.000	-0.015	33.356	0.025	0.025	0.000	0.000	0.000	0.000
168	A	203	ASN	0	0.023	-0.026	34.323	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	204	ALA	0	0.002	0.013	35.163	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	205	GLN	0	0.092	0.060	31.587	0.004	0.004	0.000	0.000	0.000	0.000
171	A	206	ARG	1	0.974	0.989	30.354	0.265	0.265	0.000	0.000	0.000	0.000
172	A	207	ALA	0	-0.012	-0.007	30.635	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	208	ALA	0	0.013	0.007	32.079	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	209	PHE	0	0.031	0.022	22.631	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	210	ALA	0	0.049	0.029	27.142	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	211	SER	0	-0.017	-0.020	28.842	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	212	GLU	-1	-0.822	-0.904	29.894	-0.339	-0.339	0.000	0.000	0.000	0.000
178	A	213	ALA	0	-0.029	0.000	25.306	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	214	PRO	0	0.056	0.022	26.210	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	215	LYS	1	0.789	0.888	28.041	0.341	0.341	0.000	0.000	0.000	0.000
181	A	216	TYR	0	-0.055	-0.041	24.765	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	217	GLY	0	0.042	0.034	23.673	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	218	ILE	0	-0.022	-0.025	21.058	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	219	ASN	0	-0.013	-0.002	23.180	0.033	0.033	0.000	0.000	0.000	0.000
185	A	220	GLN	0	-0.010	-0.022	22.653	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	221	SER	0	-0.033	-0.011	24.036	0.032	0.032	0.000	0.000	0.000	0.000
187	A	222	SER	0	-0.039	-0.049	26.364	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	223	TYR	0	-0.002	-0.012	28.563	0.012	0.012	0.000	0.000	0.000	0.000
189	A	224	PHE	0	0.075	0.018	20.146	0.008	0.008	0.000	0.000	0.000	0.000
190	A	225	MET	0	-0.023	-0.013	24.917	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.837	-0.888	27.240	-0.197	-0.197	0.000	0.000	0.000	0.000
192	A	227	TYR	0	0.051	0.001	23.318	0.010	0.010	0.000	0.000	0.000	0.000
193	A	228	VAL	0	-0.021	-0.005	22.288	0.017	0.017	0.000	0.000	0.000	0.000
194	A	229	ASN	0	-0.119	-0.056	24.221	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	230	THR	0	-0.053	-0.057	22.812	0.022	0.022	0.000	0.000	0.000	0.000
196	A	231	ILE	0	0.034	0.014	18.409	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	232	SER	0	-0.024	0.003	18.283	0.035	0.035	0.000	0.000	0.000	0.000
198	A	233	ASP	-1	-0.737	-0.869	15.216	0.432	0.432	0.000	0.000	0.000	0.000
199	A	234	LYS	1	0.784	0.883	14.199	-0.520	-0.520	0.000	0.000	0.000	0.000
200	A	235	LEU	0	0.031	0.019	8.083	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	236	PRO	0	0.006	0.009	11.815	0.301	0.301	0.000	0.000	0.000	0.000
202	A	237	ALA	0	0.065	0.013	10.001	0.077	0.077	0.000	0.000	0.000	0.000
203	A	238	GLN	0	-0.005	-0.002	9.267	0.738	0.738	0.000	0.000	0.000	0.000
204	A	239	ILE	0	0.022	0.009	9.506	0.047	0.047	0.000	0.000	0.000	0.000
205	A	240	ALA	0	0.039	0.035	6.621	-0.216	-0.216	0.000	0.000	0.000	0.000
206	A	241	LYS	1	0.833	0.910	4.865	-1.324	-1.115	-0.001	-0.006	-0.202	0.000
207	A	242	LEU	0	-0.015	0.015	6.276	0.108	0.108	0.000	0.000	0.000	0.000
208	A	243	LYS	1	0.881	0.932	2.499	-15.803	-13.276	4.408	-2.008	-4.928	0.022
209	A	244	ASN	0	-0.025	-0.030	4.636	0.859	0.939	-0.001	-0.005	-0.074	0.000
210	A	245	ASP	-1	-0.789	-0.896	1.865	-36.555	-35.648	9.098	-5.421	-4.585	-0.075
211	A	246	LYS	1	0.898	0.962	4.905	2.801	2.848	-0.001	-0.011	-0.034	0.000
212	A	247	ASP	-1	-0.796	-0.890	8.672	-1.580	-1.580	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.008	0.014	5.333	0.486	0.486	0.000	0.000	0.000	0.000
214	A	249	GLU	-1	-0.905	-0.970	7.227	-3.167	-3.167	0.000	0.000	0.000	0.000
215	A	250	ARG	1	0.788	0.854	9.562	1.756	1.756	0.000	0.000	0.000	0.000
216	A	251	MET	0	-0.023	-0.012	10.592	0.425	0.425	0.000	0.000	0.000	0.000
217	A	252	VAL	0	0.028	0.010	10.230	0.288	0.288	0.000	0.000	0.000	0.000
218	A	253	GLU	-1	-0.863	-0.903	13.034	-0.978	-0.978	0.000	0.000	0.000	0.000
219	A	254	VAL	0	-0.052	-0.029	15.469	0.225	0.225	0.000	0.000	0.000	0.000
220	A	255	ILE	0	0.014	0.010	14.329	0.177	0.177	0.000	0.000	0.000	0.000
221	A	256	GLU	-1	-0.882	-0.928	15.809	-1.096	-1.096	0.000	0.000	0.000	0.000
222	A	257	ALA	0	-0.036	-0.023	18.736	0.127	0.127	0.000	0.000	0.000	0.000
223	A	258	PHE	0	0.020	0.001	20.924	0.093	0.093	0.000	0.000	0.000	0.000
224	A	259	ASN	0	-0.033	-0.020	19.823	0.152	0.152	0.000	0.000	0.000	0.000
225	A	260	ARG	1	0.876	0.925	19.194	0.965	0.965	0.000	0.000	0.000	0.000
226	A	261	GLY	0	-0.018	0.007	24.945	0.057	0.057	0.000	0.000	0.000	0.000
227	A	262	ASP	-1	-0.851	-0.901	24.176	-0.607	-0.607	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.890	0.924	25.868	0.482	0.482	0.000	0.000	0.000	0.000
229	A	264	SER	0	-0.106	-0.053	25.101	0.004	0.004	0.000	0.000	0.000	0.000
230	A	265	VAL	0	-0.023	-0.010	21.004	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	266	THR	0	-0.044	-0.022	23.483	0.048	0.048	0.000	0.000	0.000	0.000
232	A	268	SER	0	-0.007	0.034	23.668	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:HIS)