FMO DATABASE

FMODB ID: LNZ69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3019069.832601
FMO2-HF: Nuclear repulsion	2926598.540431
FMO2-HF: Total energy	-92471.29217
FMO2-MP2: Total energy	-92739.228129

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.
-52.001	-37.208	6.969	-9.016	-12.745	-0.071

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 : -0.097 / q_NPA : -0.052

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	0.042	0.021	3.829	-2.785	0.271	0.035	-1.522	-1.569	0.001
4	A	39	ASP	-1	-0.915	-0.962	6.112	0.536	0.536	0.000	0.000	0.000	0.000
5	A	40	ASP	-1	-0.864	-0.960	9.558	-0.766	-0.766	0.000	0.000	0.000	0.000
6	A	41	ILE	0	-0.008	0.012	8.288	-0.442	-0.442	0.000	0.000	0.000	0.000
7	A	42	PRO	0	0.057	0.044	11.982	0.226	0.226	0.000	0.000	0.000	0.000
8	A	43	MET	0	0.000	0.009	15.636	-0.194	-0.194	0.000	0.000	0.000	0.000
9	A	44	PRO	0	-0.005	-0.013	17.805	0.080	0.080	0.000	0.000	0.000	0.000
10	A	45	LYS	1	0.885	0.953	20.804	0.574	0.574	0.000	0.000	0.000	0.000
11	A	46	LEU	0	-0.011	-0.012	24.157	0.023	0.023	0.000	0.000	0.000	0.000
12	A	47	ALA	0	-0.007	-0.009	26.714	0.017	0.017	0.000	0.000	0.000	0.000
13	A	48	ASP	-1	-0.925	-0.956	29.764	-0.317	-0.317	0.000	0.000	0.000	0.000
14	A	49	PRO	0	-0.032	-0.012	26.008	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	50	LEU	0	-0.043	-0.006	25.503	0.046	0.046	0.000	0.000	0.000	0.000
16	A	51	LEU	0	0.023	0.011	25.252	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	52	ILE	0	-0.026	-0.018	25.233	0.034	0.034	0.000	0.000	0.000	0.000
18	A	53	TYR	0	0.018	-0.001	25.393	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	54	THR	0	-0.032	-0.046	22.447	0.047	0.047	0.000	0.000	0.000	0.000
20	A	55	PRO	0	0.006	-0.025	25.699	0.026	0.026	0.000	0.000	0.000	0.000
21	A	56	ALA	0	-0.056	-0.004	22.507	0.032	0.032	0.000	0.000	0.000	0.000
22	A	57	ASN	0	-0.034	-0.003	23.520	0.020	0.020	0.000	0.000	0.000	0.000
23	A	58	GLU	-1	-0.759	-0.858	19.273	-0.707	-0.707	0.000	0.000	0.000	0.000
24	A	59	ILE	0	-0.002	0.005	22.550	0.017	0.017	0.000	0.000	0.000	0.000
25	A	60	PHE	0	0.004	-0.015	19.111	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	61	ASP	-1	-0.872	-0.925	21.300	-0.559	-0.559	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.026	-0.024	20.057	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	63	ALA	0	-0.024	-0.014	20.300	0.078	0.078	0.000	0.000	0.000	0.000
29	A	64	SER	0	-0.026	-0.025	20.005	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	65	CYS	0	0.020	0.017	18.538	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	66	SER	0	-0.029	-0.010	19.759	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	67	ALA	0	0.039	0.015	20.020	0.059	0.059	0.000	0.000	0.000	0.000
33	A	68	LYS	1	0.866	0.929	20.549	0.836	0.836	0.000	0.000	0.000	0.000
34	A	69	ASP	-1	-0.789	-0.876	17.880	-1.070	-1.070	0.000	0.000	0.000	0.000
35	A	70	ILE	0	0.013	0.018	13.866	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	71	GLY	0	0.027	0.005	17.985	0.110	0.110	0.000	0.000	0.000	0.000
37	A	72	PHE	0	0.017	0.017	15.318	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	73	ALA	0	-0.009	0.007	16.992	0.146	0.146	0.000	0.000	0.000	0.000
39	A	74	ILE	0	-0.014	-0.004	13.946	-0.176	-0.176	0.000	0.000	0.000	0.000
40	A	75	ALA	0	0.022	0.011	15.932	0.174	0.174	0.000	0.000	0.000	0.000
41	A	76	HIS	1	0.823	0.905	15.453	0.990	0.990	0.000	0.000	0.000	0.000
42	A	77	ALA	0	-0.006	-0.006	17.069	0.099	0.099	0.000	0.000	0.000	0.000
43	A	78	GLN	0	0.001	-0.003	18.302	0.047	0.047	0.000	0.000	0.000	0.000
44	A	79	ILE	0	0.005	0.013	17.632	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	80	PRO	0	0.039	0.016	20.675	0.047	0.047	0.000	0.000	0.000	0.000
46	A	81	PRO	0	0.033	0.005	22.398	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	82	GLY	0	-0.028	-0.007	22.413	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	83	GLY	0	-0.034	-0.002	22.690	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	84	GLY	0	0.037	-0.004	19.937	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	85	PRO	0	-0.073	-0.015	18.449	0.056	0.056	0.000	0.000	0.000	0.000
51	A	86	MET	0	0.016	0.009	20.260	0.013	0.013	0.000	0.000	0.000	0.000
52	A	87	PRO	0	-0.017	-0.007	19.507	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	88	HIS	0	-0.006	0.016	17.756	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	89	ILE	0	-0.017	0.004	18.509	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	90	HIS	0	0.034	0.020	16.770	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	91	TYR	0	-0.005	-0.047	19.011	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	92	PHE	0	-0.001	0.015	20.692	0.013	0.013	0.000	0.000	0.000	0.000
58	A	93	ILE	0	-0.028	-0.002	14.981	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	94	ASN	0	0.004	0.014	11.762	0.135	0.135	0.000	0.000	0.000	0.000
60	A	95	GLU	-1	-0.808	-0.933	11.384	-1.485	-1.485	0.000	0.000	0.000	0.000
61	A	96	TRP	0	-0.042	-0.019	5.347	0.403	0.403	0.000	0.000	0.000	0.000
62	A	97	PHE	0	0.001	-0.005	7.576	0.619	0.619	0.000	0.000	0.000	0.000
63	A	98	TRP	0	-0.026	-0.018	7.148	-0.766	-0.766	0.000	0.000	0.000	0.000
64	A	99	THR	0	0.077	0.037	8.719	0.225	0.225	0.000	0.000	0.000	0.000
65	A	100	PRO	0	-0.023	-0.007	9.936	0.319	0.319	0.000	0.000	0.000	0.000
66	A	101	GLU	-1	-0.934	-0.990	12.092	0.133	0.133	0.000	0.000	0.000	0.000
67	A	102	GLY	0	0.002	0.027	10.208	0.148	0.148	0.000	0.000	0.000	0.000
68	A	103	GLY	0	0.010	0.001	11.018	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	104	ILE	0	-0.043	-0.021	12.506	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	105	GLU	-1	-0.841	-0.920	11.954	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.040	-0.026	9.856	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.000	-0.009	13.088	0.143	0.143	0.000	0.000	0.000	0.000
73	A	108	HIS	0	-0.008	0.001	11.128	-0.357	-0.357	0.000	0.000	0.000	0.000
74	A	109	SER	0	0.015	0.000	14.105	0.103	0.103	0.000	0.000	0.000	0.000
75	A	110	THR	0	0.011	-0.005	14.409	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	111	LYS	1	0.956	0.990	16.149	0.219	0.219	0.000	0.000	0.000	0.000
77	A	112	GLN	0	0.007	0.019	16.288	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	113	TYR	0	0.019	-0.010	19.100	0.081	0.081	0.000	0.000	0.000	0.000
79	A	114	PRO	0	0.019	0.022	22.067	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	115	ASN	0	-0.030	-0.022	23.061	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	116	MET	0	-0.006	0.015	25.166	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	117	ASP	-1	-0.899	-0.940	26.534	-0.323	-0.323	0.000	0.000	0.000	0.000
83	A	118	GLU	-1	-0.983	-0.968	28.070	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	119	LEU	0	-0.010	-0.008	27.048	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	120	PRO	0	0.007	0.005	23.755	0.027	0.027	0.000	0.000	0.000	0.000
86	A	121	VAL	0	0.061	0.014	26.738	0.008	0.008	0.000	0.000	0.000	0.000
87	A	122	VAL	0	-0.023	-0.025	29.808	0.010	0.010	0.000	0.000	0.000	0.000
88	A	123	GLY	0	-0.045	-0.008	32.580	0.014	0.014	0.000	0.000	0.000	0.000
89	A	124	GLY	0	-0.014	-0.006	33.678	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	125	ALA	0	0.045	0.037	28.769	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	126	GLY	0	-0.063	-0.033	28.589	0.003	0.003	0.000	0.000	0.000	0.000
92	A	127	ARG	1	0.877	0.951	26.306	0.128	0.128	0.000	0.000	0.000	0.000
93	A	128	GLY	0	-0.013	-0.005	22.628	0.021	0.021	0.000	0.000	0.000	0.000
94	A	129	ASP	-1	-0.860	-0.923	20.793	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	130	LEU	0	-0.050	-0.033	17.059	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	131	TYR	0	-0.028	-0.025	13.981	0.108	0.108	0.000	0.000	0.000	0.000
97	A	132	SER	0	0.040	0.018	13.911	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	133	ILE	0	-0.074	-0.037	7.471	0.096	0.096	0.000	0.000	0.000	0.000
99	A	134	GLN	0	-0.019	-0.008	10.294	-0.162	-0.162	0.000	0.000	0.000	0.000
100	A	135	SER	0	-0.034	-0.007	7.622	0.209	0.209	0.000	0.000	0.000	0.000
101	A	136	GLU	-1	-0.884	-0.953	6.018	1.564	1.564	0.000	0.000	0.000	0.000
102	A	137	PRO	0	0.004	-0.015	7.665	-0.403	-0.403	0.000	0.000	0.000	0.000
103	A	138	LYS	1	0.844	0.932	7.728	0.623	0.623	0.000	0.000	0.000	0.000
104	A	139	GLN	0	0.010	0.018	3.126	-0.137	0.457	0.015	-0.150	-0.458	0.000
105	A	140	LEU	0	-0.036	-0.011	2.468	-1.518	0.374	0.580	-0.703	-1.769	0.004
106	A	141	ILE	0	-0.018	-0.001	2.528	-5.251	-3.680	0.952	-0.956	-1.567	-0.013
107	A	142	TYR	0	0.001	-0.001	4.980	0.218	0.218	0.000	0.000	0.000	0.000
108	A	143	SER	0	-0.015	-0.042	6.283	0.777	0.777	0.000	0.000	0.000	0.000
109	A	144	PRO	0	-0.019	-0.008	9.451	0.081	0.081	0.000	0.000	0.000	0.000
110	A	145	ASN	0	0.040	0.005	12.356	0.133	0.133	0.000	0.000	0.000	0.000
111	A	146	HIS	0	-0.012	-0.003	15.997	0.054	0.054	0.000	0.000	0.000	0.000
112	A	147	TYR	0	0.001	0.014	13.062	0.192	0.192	0.000	0.000	0.000	0.000
113	A	148	MET	0	-0.057	-0.013	16.068	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	149	HIS	1	0.875	0.939	13.751	1.163	1.163	0.000	0.000	0.000	0.000
115	A	150	GLY	0	0.028	0.014	15.259	0.049	0.049	0.000	0.000	0.000	0.000
116	A	151	PHE	0	-0.020	-0.011	14.582	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	152	VAL	0	0.033	0.031	16.564	0.023	0.023	0.000	0.000	0.000	0.000
118	A	153	ASN	0	0.019	0.007	16.822	0.040	0.040	0.000	0.000	0.000	0.000
119	A	154	PRO	0	-0.018	-0.002	16.961	0.015	0.015	0.000	0.000	0.000	0.000
120	A	155	THR	0	-0.042	-0.030	17.865	0.052	0.052	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.916	-0.964	20.718	0.014	0.014	0.000	0.000	0.000	0.000
122	A	157	LYS	1	0.925	0.972	18.636	0.016	0.016	0.000	0.000	0.000	0.000
123	A	158	THR	0	-0.004	-0.009	21.002	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	159	LEU	0	-0.036	0.004	15.788	0.046	0.046	0.000	0.000	0.000	0.000
125	A	160	PRO	0	0.001	0.018	15.456	-0.074	-0.074	0.000	0.000	0.000	0.000
126	A	161	ILE	0	-0.005	-0.013	11.977	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	162	VAL	0	-0.046	-0.011	12.102	0.099	0.099	0.000	0.000	0.000	0.000
128	A	163	PHE	0	0.024	0.027	11.603	-0.279	-0.279	0.000	0.000	0.000	0.000
129	A	164	VAL	0	0.015	-0.004	10.537	0.165	0.165	0.000	0.000	0.000	0.000
130	A	165	TRP	0	0.033	0.006	12.182	-0.176	-0.176	0.000	0.000	0.000	0.000
131	A	166	MET	0	0.001	-0.008	12.897	0.055	0.055	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.883	0.937	14.818	0.945	0.945	0.000	0.000	0.000	0.000
133	A	168	ASN	0	-0.044	-0.025	17.151	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	169	GLU	-1	-0.913	-0.984	18.320	-0.856	-0.856	0.000	0.000	0.000	0.000
135	A	170	VAL	0	-0.041	-0.015	21.244	0.068	0.068	0.000	0.000	0.000	0.000
136	A	171	ALA	0	-0.036	0.003	21.471	0.050	0.050	0.000	0.000	0.000	0.000
137	A	172	PRO	0	-0.011	0.007	23.458	0.019	0.019	0.000	0.000	0.000	0.000
138	A	173	ASP	-1	-0.857	-0.907	25.291	-0.625	-0.625	0.000	0.000	0.000	0.000
139	A	174	PHE	0	0.004	0.007	25.019	0.042	0.042	0.000	0.000	0.000	0.000
140	A	175	PRO	0	0.016	0.009	27.244	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	176	TYR	0	-0.012	-0.017	24.381	0.013	0.013	0.000	0.000	0.000	0.000
142	A	177	HIS	1	0.788	0.866	24.004	0.542	0.542	0.000	0.000	0.000	0.000
143	A	178	ASP	-1	-0.710	-0.832	20.141	-0.858	-0.858	0.000	0.000	0.000	0.000
144	A	179	GLY	0	0.033	0.015	19.500	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	180	GLY	0	0.008	0.013	21.258	0.022	0.022	0.000	0.000	0.000	0.000
146	A	181	MET	0	0.011	0.013	18.320	0.074	0.074	0.000	0.000	0.000	0.000
147	A	182	ARG	1	0.871	0.929	21.461	0.660	0.660	0.000	0.000	0.000	0.000
148	A	183	GLH	0	-0.043	-0.079	23.040	0.077	0.077	0.000	0.000	0.000	0.000
149	A	184	TYR	0	-0.011	-0.006	22.791	0.038	0.038	0.000	0.000	0.000	0.000
150	A	185	PHE	0	0.040	0.001	19.843	0.056	0.056	0.000	0.000	0.000	0.000
151	A	186	GLN	0	-0.008	0.000	25.423	0.014	0.014	0.000	0.000	0.000	0.000
152	A	187	ALA	0	-0.046	-0.010	28.255	0.036	0.036	0.000	0.000	0.000	0.000
153	A	188	VAL	0	-0.030	-0.012	26.947	0.033	0.033	0.000	0.000	0.000	0.000
154	A	189	GLY	0	0.000	-0.003	28.232	0.024	0.024	0.000	0.000	0.000	0.000
155	A	190	PRO	0	-0.059	0.000	29.215	0.004	0.004	0.000	0.000	0.000	0.000
156	A	191	ARG	1	0.980	0.971	29.956	0.361	0.361	0.000	0.000	0.000	0.000
157	A	192	ILE	0	-0.012	0.000	27.175	0.027	0.027	0.000	0.000	0.000	0.000
158	A	193	THR	0	-0.032	-0.031	31.119	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	194	ASP	-1	-0.872	-0.942	33.394	-0.194	-0.194	0.000	0.000	0.000	0.000
160	A	195	LEU	0	-0.006	-0.005	27.271	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	196	ASN	0	-0.058	-0.027	30.841	0.007	0.007	0.000	0.000	0.000	0.000
162	A	197	ASN	0	-0.057	-0.020	33.494	0.021	0.021	0.000	0.000	0.000	0.000
163	A	198	LEU	0	0.003	0.009	28.798	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	199	PRO	0	-0.019	0.004	31.036	0.014	0.014	0.000	0.000	0.000	0.000
165	A	200	GLU	-1	-0.915	-0.957	32.738	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	201	LEU	0	-0.058	-0.020	28.875	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	202	THR	0	0.014	0.007	33.466	0.017	0.017	0.000	0.000	0.000	0.000
168	A	203	ASN	0	0.027	-0.019	34.340	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	204	ALA	0	-0.009	0.005	35.106	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	205	GLN	0	0.077	0.039	31.601	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	206	ARG	1	0.981	0.991	30.314	0.222	0.222	0.000	0.000	0.000	0.000
172	A	207	ALA	0	-0.012	-0.008	30.540	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	208	ALA	0	0.014	0.009	31.940	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	209	PHE	0	0.030	0.020	22.635	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	210	ALA	0	0.050	0.035	27.010	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	211	SER	0	-0.017	-0.025	28.659	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	212	GLU	-1	-0.823	-0.903	29.830	-0.359	-0.359	0.000	0.000	0.000	0.000
178	A	213	ALA	0	-0.026	0.003	25.113	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	214	PRO	0	0.052	0.019	26.017	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	215	LYS	1	0.791	0.894	27.805	0.358	0.358	0.000	0.000	0.000	0.000
181	A	216	TYR	0	-0.061	-0.049	24.617	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	217	GLY	0	0.043	0.034	23.514	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	218	ILE	0	-0.006	-0.016	20.971	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	219	ASN	0	-0.020	-0.010	22.838	0.053	0.053	0.000	0.000	0.000	0.000
185	A	220	GLN	0	-0.034	-0.043	22.312	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	221	SER	0	-0.024	-0.002	23.747	0.043	0.043	0.000	0.000	0.000	0.000
187	A	222	SER	0	-0.009	-0.026	26.122	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	223	TYR	0	-0.005	-0.003	28.224	0.021	0.021	0.000	0.000	0.000	0.000
189	A	224	PHE	0	0.066	0.017	20.443	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	225	MET	0	-0.025	-0.015	24.923	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.887	-0.928	27.266	-0.259	-0.259	0.000	0.000	0.000	0.000
192	A	227	TYR	0	0.064	0.004	22.970	0.000	0.000	0.000	0.000	0.000	0.000
193	A	228	VAL	0	-0.008	-0.003	22.186	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	229	ASN	0	-0.099	-0.034	24.229	0.021	0.021	0.000	0.000	0.000	0.000
195	A	230	THR	0	-0.050	-0.046	23.018	0.027	0.027	0.000	0.000	0.000	0.000
196	A	231	ILE	0	0.036	0.014	18.362	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	232	SER	0	-0.023	0.002	18.342	0.055	0.055	0.000	0.000	0.000	0.000
198	A	233	ASP	-1	-0.758	-0.862	15.219	0.251	0.251	0.000	0.000	0.000	0.000
199	A	234	LYS	1	0.789	0.877	14.251	-0.317	-0.317	0.000	0.000	0.000	0.000
200	A	235	LEU	0	0.028	0.016	8.194	-0.051	-0.051	0.000	0.000	0.000	0.000
201	A	236	PRO	0	0.013	0.013	11.750	0.164	0.164	0.000	0.000	0.000	0.000
202	A	237	ALA	0	0.064	0.012	10.005	-0.055	-0.055	0.000	0.000	0.000	0.000
203	A	238	GLN	0	-0.014	-0.010	9.330	0.292	0.292	0.000	0.000	0.000	0.000
204	A	239	ILE	0	0.040	0.017	9.233	-0.063	-0.063	0.000	0.000	0.000	0.000
205	A	240	ALA	0	0.032	0.029	6.418	-0.321	-0.321	0.000	0.000	0.000	0.000
206	A	241	LYS	1	0.827	0.915	4.917	-0.640	-0.418	-0.001	-0.007	-0.214	0.000
207	A	242	LEU	0	-0.009	0.011	6.317	0.225	0.225	0.000	0.000	0.000	0.000
208	A	243	LYS	1	0.898	0.941	3.288	-8.636	-5.797	0.277	-0.924	-2.192	0.010
209	A	244	ASN	0	-0.053	-0.046	4.283	1.379	1.485	-0.001	-0.010	-0.094	0.000
210	A	245	ASP	-1	-0.774	-0.893	2.249	-37.852	-33.376	5.113	-4.739	-4.850	-0.073
211	A	246	LYS	1	0.905	0.972	4.994	3.285	3.322	-0.001	-0.005	-0.032	0.000
212	A	247	ASP	-1	-0.803	-0.908	8.730	-1.846	-1.846	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.008	0.010	5.618	0.576	0.576	0.000	0.000	0.000	0.000
214	A	249	GLU	-1	-0.883	-0.959	6.755	-3.331	-3.331	0.000	0.000	0.000	0.000
215	A	250	ARG	1	0.773	0.863	9.744	1.797	1.797	0.000	0.000	0.000	0.000
216	A	251	MET	0	-0.031	-0.020	10.464	0.455	0.455	0.000	0.000	0.000	0.000
217	A	252	VAL	0	0.030	0.018	10.354	0.293	0.293	0.000	0.000	0.000	0.000
218	A	253	GLU	-1	-0.868	-0.921	13.127	-1.005	-1.005	0.000	0.000	0.000	0.000
219	A	254	VAL	0	-0.067	-0.037	15.638	0.226	0.226	0.000	0.000	0.000	0.000
220	A	255	ILE	0	0.006	0.011	14.383	0.173	0.173	0.000	0.000	0.000	0.000
221	A	256	GLU	-1	-0.921	-0.971	15.669	-0.991	-0.991	0.000	0.000	0.000	0.000
222	A	257	ALA	0	-0.041	-0.025	18.888	0.124	0.124	0.000	0.000	0.000	0.000
223	A	258	PHE	0	0.020	0.002	21.004	0.088	0.088	0.000	0.000	0.000	0.000
224	A	259	ASN	0	-0.039	-0.027	20.124	0.116	0.116	0.000	0.000	0.000	0.000
225	A	260	ARG	1	0.924	0.966	19.845	0.753	0.753	0.000	0.000	0.000	0.000
226	A	261	GLY	0	-0.016	0.007	25.118	0.049	0.049	0.000	0.000	0.000	0.000
227	A	262	ASP	-1	-0.873	-0.915	24.333	-0.553	-0.553	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.900	0.928	25.943	0.406	0.406	0.000	0.000	0.000	0.000
229	A	264	SER	0	-0.103	-0.048	25.118	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	265	VAL	0	-0.025	-0.008	21.126	-0.045	-0.045	0.000	0.000	0.000	0.000
231	A	266	THR	0	-0.044	-0.025	23.419	0.056	0.056	0.000	0.000	0.000	0.000
232	A	268	SER	0	0.008	0.037	23.561	0.081	0.081	0.000	0.000	0.000	0.000

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