FMO DATABASE

FMODB ID: QVRYY

Calculation Name: 1ZU5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6MTB9

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4553543.310144
FMO2-HF: Nuclear repulsion	4431351.956159
FMO2-HF: Total energy	-122191.353985
FMO2-MP2: Total energy	-122546.587544

3D Structure Molmil

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:96:HIS)

Summations of interaction energy for fragment #1(A:96: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.
-40.896	-33.133	16.405	-8.955	-15.216	-0.017

Interaction energy analysis for fragmet #1(A:96:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.010

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	98	MET	0	0.017	0.007	2.194	-13.875	-10.441	7.811	-4.001	-7.246	0.033
4	A	99	GLU	-1	-0.864	-0.923	2.407	-8.624	-6.282	0.548	-0.762	-2.128	-0.001
5	A	100	LYS	1	0.776	0.863	4.171	-2.369	-2.105	0.000	-0.043	-0.221	0.000
6	A	101	ALA	0	-0.060	-0.040	6.743	-0.515	-0.515	0.000	0.000	0.000	0.000
7	A	102	MET	0	0.029	0.014	7.570	-0.258	-0.258	0.000	0.000	0.000	0.000
8	A	103	LEU	0	0.027	0.045	8.552	-0.209	-0.209	0.000	0.000	0.000	0.000
9	A	104	LYS	1	0.871	0.910	9.822	-0.686	-0.686	0.000	0.000	0.000	0.000
10	A	105	SER	0	0.006	-0.009	12.831	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	106	ALA	0	0.036	0.050	10.783	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	107	PHE	0	-0.016	0.002	12.817	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	108	ASN	0	-0.031	-0.013	14.912	0.046	0.046	0.000	0.000	0.000	0.000
14	A	109	PHE	0	0.063	0.033	15.177	0.026	0.026	0.000	0.000	0.000	0.000
15	A	110	SER	0	0.027	0.007	15.461	0.025	0.025	0.000	0.000	0.000	0.000
16	A	111	LYS	1	0.835	0.938	17.830	0.245	0.245	0.000	0.000	0.000	0.000
17	A	112	ASP	-1	-0.889	-0.964	20.303	-0.257	-0.257	0.000	0.000	0.000	0.000
18	A	113	ILE	0	0.036	0.029	19.213	0.026	0.026	0.000	0.000	0.000	0.000
19	A	114	LYS	1	0.991	0.987	20.844	0.310	0.310	0.000	0.000	0.000	0.000
20	A	115	LYS	1	0.869	0.935	22.468	0.242	0.242	0.000	0.000	0.000	0.000
21	A	116	LEU	0	0.023	0.020	24.750	0.019	0.019	0.000	0.000	0.000	0.000
22	A	117	SER	0	-0.052	-0.029	24.071	0.011	0.011	0.000	0.000	0.000	0.000
23	A	118	LYS	1	0.860	0.920	26.180	0.273	0.273	0.000	0.000	0.000	0.000
24	A	119	LYS	1	0.928	0.972	29.085	0.223	0.223	0.000	0.000	0.000	0.000
25	A	120	TYR	0	-0.001	0.004	28.360	0.009	0.009	0.000	0.000	0.000	0.000
26	A	121	LYS	1	0.943	0.967	30.496	0.225	0.225	0.000	0.000	0.000	0.000
27	A	122	GLN	0	-0.016	-0.016	32.723	0.003	0.003	0.000	0.000	0.000	0.000
28	A	123	ALA	0	-0.012	0.017	29.923	0.003	0.003	0.000	0.000	0.000	0.000
29	A	124	ASP	-1	-0.879	-0.961	31.601	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	125	ASP	-1	-0.904	-0.971	33.136	-0.258	-0.258	0.000	0.000	0.000	0.000
31	A	126	GLU	-1	-0.901	-0.942	34.057	-0.205	-0.205	0.000	0.000	0.000	0.000
32	A	127	PHE	0	-0.010	-0.003	26.114	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	128	PHE	0	-0.007	-0.034	26.856	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	129	GLU	-1	-0.904	-0.930	29.369	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	130	GLU	-1	-0.915	-0.961	29.475	-0.257	-0.257	0.000	0.000	0.000	0.000
36	A	131	LEU	0	-0.080	-0.042	23.077	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	132	GLU	-1	-0.824	-0.895	25.220	-0.328	-0.328	0.000	0.000	0.000	0.000
38	A	133	ASP	-1	-0.835	-0.914	26.542	-0.215	-0.215	0.000	0.000	0.000	0.000
39	A	134	VAL	0	-0.105	-0.051	21.996	0.008	0.008	0.000	0.000	0.000	0.000
40	A	135	LEU	0	-0.024	-0.019	20.804	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	136	ILE	0	0.025	0.014	22.480	0.001	0.001	0.000	0.000	0.000	0.000
42	A	137	GLN	0	0.008	0.007	23.360	0.037	0.037	0.000	0.000	0.000	0.000
43	A	138	THR	0	-0.071	-0.038	18.351	0.022	0.022	0.000	0.000	0.000	0.000
44	A	139	ASP	-1	-0.840	-0.918	19.573	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	140	MET	0	-0.029	0.007	19.060	0.007	0.007	0.000	0.000	0.000	0.000
46	A	141	GLY	0	0.050	0.035	21.131	0.005	0.005	0.000	0.000	0.000	0.000
47	A	142	MET	0	0.024	-0.006	24.802	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	143	LYS	1	0.904	0.954	26.538	0.214	0.214	0.000	0.000	0.000	0.000
49	A	144	MET	0	-0.031	0.001	20.705	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	145	VAL	0	-0.003	0.009	23.524	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	146	LEU	0	0.034	0.022	24.990	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	147	LYS	1	0.891	0.930	23.555	0.385	0.385	0.000	0.000	0.000	0.000
53	A	148	VAL	0	0.029	0.009	20.358	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	149	SER	0	-0.038	-0.044	23.064	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	150	ASN	0	-0.045	-0.043	25.973	0.010	0.010	0.000	0.000	0.000	0.000
56	A	151	LEU	0	-0.050	-0.022	22.042	0.009	0.009	0.000	0.000	0.000	0.000
57	A	152	VAL	0	0.004	0.008	22.336	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	153	ARG	1	0.926	0.991	24.844	0.313	0.313	0.000	0.000	0.000	0.000
59	A	154	LYS	1	0.910	0.950	28.018	0.371	0.371	0.000	0.000	0.000	0.000
60	A	155	LYS	1	0.758	0.892	21.425	0.729	0.729	0.000	0.000	0.000	0.000
61	A	156	THR	0	-0.068	-0.044	25.945	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	157	LYN	0	0.042	0.047	28.593	0.023	0.023	0.000	0.000	0.000	0.000
63	A	158	ARG	1	0.924	0.934	31.494	0.226	0.226	0.000	0.000	0.000	0.000
64	A	159	ASP	-1	-0.882	-0.935	33.422	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	160	THR	0	-0.003	0.003	27.207	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	161	SER	0	0.024	0.019	26.623	0.006	0.006	0.000	0.000	0.000	0.000
67	A	162	PHE	0	0.077	0.008	22.291	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	163	GLU	-1	-0.997	-1.006	20.817	-0.676	-0.676	0.000	0.000	0.000	0.000
69	A	164	ASN	0	0.044	0.017	21.341	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	165	ILE	0	-0.008	0.010	23.218	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	166	LYS	1	0.874	0.933	18.127	0.771	0.771	0.000	0.000	0.000	0.000
72	A	167	ASP	-1	-0.837	-0.897	18.100	-1.025	-1.025	0.000	0.000	0.000	0.000
73	A	168	ALA	0	0.045	0.031	18.710	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	169	LEU	0	-0.035	-0.014	18.242	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	170	VAL	0	0.011	-0.012	13.444	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	171	GLU	-1	-0.836	-0.901	15.653	-0.916	-0.916	0.000	0.000	0.000	0.000
77	A	172	SER	0	-0.040	-0.047	17.683	0.028	0.028	0.000	0.000	0.000	0.000
78	A	173	LEU	0	-0.041	-0.020	15.328	0.048	0.048	0.000	0.000	0.000	0.000
79	A	174	TYR	0	0.030	0.016	11.749	0.162	0.162	0.000	0.000	0.000	0.000
80	A	175	GLN	0	-0.031	-0.015	15.348	0.065	0.065	0.000	0.000	0.000	0.000
81	A	176	ALA	0	-0.021	0.001	18.806	0.072	0.072	0.000	0.000	0.000	0.000
82	A	177	TYR	0	-0.009	-0.023	14.217	0.040	0.040	0.000	0.000	0.000	0.000
83	A	178	THR	0	-0.049	-0.043	14.691	0.090	0.090	0.000	0.000	0.000	0.000
84	A	179	ASP	-1	-0.849	-0.907	17.203	-0.423	-0.423	0.000	0.000	0.000	0.000
85	A	180	ASN	0	-0.080	-0.024	19.343	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	181	ASP	-1	-0.855	-0.926	18.971	-0.549	-0.549	0.000	0.000	0.000	0.000
87	A	182	TRP	0	0.009	-0.008	15.935	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	183	THR	0	0.046	0.019	14.230	0.074	0.074	0.000	0.000	0.000	0.000
89	A	184	ASN	0	-0.045	-0.006	14.145	0.127	0.127	0.000	0.000	0.000	0.000
90	A	185	LYS	1	0.991	0.980	15.647	0.348	0.348	0.000	0.000	0.000	0.000
91	A	186	LYS	1	0.909	0.961	17.440	0.539	0.539	0.000	0.000	0.000	0.000
92	A	187	TYR	0	0.083	0.008	11.786	0.168	0.168	0.000	0.000	0.000	0.000
93	A	188	ARG	1	0.852	0.953	13.854	0.208	0.208	0.000	0.000	0.000	0.000
94	A	189	ILE	0	0.036	0.033	14.242	0.029	0.029	0.000	0.000	0.000	0.000
95	A	190	ASP	-1	-0.795	-0.871	16.562	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	191	PHE	0	-0.017	-0.008	18.325	0.032	0.032	0.000	0.000	0.000	0.000
97	A	192	LYS	1	0.788	0.865	20.258	0.021	0.021	0.000	0.000	0.000	0.000
98	A	193	GLU	-1	-0.798	-0.879	22.115	0.202	0.202	0.000	0.000	0.000	0.000
99	A	194	ASN	0	-0.045	-0.003	24.344	0.027	0.027	0.000	0.000	0.000	0.000
100	A	195	ARG	1	0.797	0.893	23.314	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	196	LEU	0	-0.001	0.017	26.882	0.018	0.018	0.000	0.000	0.000	0.000
102	A	197	ASN	0	-0.016	-0.009	22.918	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	198	ILE	0	0.035	0.008	25.025	0.029	0.029	0.000	0.000	0.000	0.000
104	A	199	PHE	0	-0.021	-0.010	18.562	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	200	MET	0	0.011	0.014	23.350	0.028	0.028	0.000	0.000	0.000	0.000
106	A	201	LEU	0	0.009	0.010	19.105	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	202	VAL	0	-0.011	0.012	22.938	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	203	GLY	0	0.080	0.030	22.828	0.014	0.014	0.000	0.000	0.000	0.000
109	A	204	VAL	0	-0.006	0.010	24.556	0.011	0.011	0.000	0.000	0.000	0.000
110	A	205	ASN	0	-0.009	-0.015	23.721	0.014	0.014	0.000	0.000	0.000	0.000
111	A	206	GLY	0	0.045	0.010	24.619	0.019	0.019	0.000	0.000	0.000	0.000
112	A	207	THR	0	0.069	0.034	23.574	0.004	0.004	0.000	0.000	0.000	0.000
113	A	208	GLY	0	0.006	0.024	20.955	0.057	0.057	0.000	0.000	0.000	0.000
114	A	209	LYS	1	0.798	0.908	20.362	-0.187	-0.187	0.000	0.000	0.000	0.000
115	A	210	THR	0	-0.002	-0.011	21.935	0.045	0.045	0.000	0.000	0.000	0.000
116	A	211	THR	0	-0.018	-0.016	17.981	0.050	0.050	0.000	0.000	0.000	0.000
117	A	212	SER	0	-0.009	-0.024	17.247	0.101	0.101	0.000	0.000	0.000	0.000
118	A	213	LEU	0	-0.009	-0.005	17.849	0.039	0.039	0.000	0.000	0.000	0.000
119	A	214	ALA	0	0.002	0.003	19.923	0.018	0.018	0.000	0.000	0.000	0.000
120	A	215	LYS	1	0.814	0.912	13.519	-1.482	-1.482	0.000	0.000	0.000	0.000
121	A	216	MET	0	-0.017	-0.002	15.458	0.099	0.099	0.000	0.000	0.000	0.000
122	A	217	ALA	0	0.000	-0.010	16.671	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	218	ASN	0	0.031	-0.006	15.634	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	219	TYR	0	-0.023	-0.001	9.500	0.074	0.074	0.000	0.000	0.000	0.000
125	A	220	TYR	0	-0.007	-0.017	14.814	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	221	ALA	0	0.028	0.024	17.531	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	222	GLU	-1	-0.846	-0.904	15.070	1.081	1.081	0.000	0.000	0.000	0.000
128	A	223	LEU	0	-0.092	-0.038	13.661	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	224	GLY	0	-0.043	-0.027	17.581	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	225	TYR	0	-0.068	-0.047	18.170	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	226	LYS	1	0.877	0.939	22.433	-0.235	-0.235	0.000	0.000	0.000	0.000
132	A	227	VAL	0	-0.011	-0.008	21.004	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	228	LEU	0	-0.035	-0.006	24.474	0.001	0.001	0.000	0.000	0.000	0.000
134	A	229	ILE	0	0.022	0.019	23.106	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	230	ALA	0	0.040	0.013	26.652	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	231	ALA	0	-0.016	-0.021	28.774	0.002	0.002	0.000	0.000	0.000	0.000
137	A	232	ALA	0	0.010	-0.004	30.051	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	233	ASP	-1	-0.766	-0.860	29.699	0.183	0.183	0.000	0.000	0.000	0.000
139	A	234	THR	0	-0.043	-0.057	31.781	0.009	0.009	0.000	0.000	0.000	0.000
140	A	235	PHE	0	0.002	0.008	35.172	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	236	ARG	1	0.774	0.881	29.322	-0.215	-0.215	0.000	0.000	0.000	0.000
142	A	237	ALA	0	0.037	0.011	33.723	0.013	0.013	0.000	0.000	0.000	0.000
143	A	238	GLY	0	0.034	0.014	32.656	0.006	0.006	0.000	0.000	0.000	0.000
144	A	239	ALA	0	0.001	0.013	29.449	0.025	0.025	0.000	0.000	0.000	0.000
145	A	240	THR	0	0.043	-0.001	29.222	0.024	0.024	0.000	0.000	0.000	0.000
146	A	241	GLN	0	0.021	0.016	30.717	0.021	0.021	0.000	0.000	0.000	0.000
147	A	242	GLN	0	0.016	0.016	26.435	0.028	0.028	0.000	0.000	0.000	0.000
148	A	243	LEU	0	-0.008	-0.001	24.700	0.042	0.042	0.000	0.000	0.000	0.000
149	A	244	GLU	-1	-0.829	-0.921	27.076	0.317	0.317	0.000	0.000	0.000	0.000
150	A	245	GLU	-1	-0.890	-0.949	27.203	0.454	0.454	0.000	0.000	0.000	0.000
151	A	246	TRP	0	-0.019	-0.009	18.953	0.069	0.069	0.000	0.000	0.000	0.000
152	A	247	ILE	0	0.034	0.003	23.909	0.042	0.042	0.000	0.000	0.000	0.000
153	A	248	LYS	1	0.918	0.983	25.974	-0.381	-0.381	0.000	0.000	0.000	0.000
154	A	249	THR	0	-0.059	-0.039	24.846	0.018	0.018	0.000	0.000	0.000	0.000
155	A	250	ARG	1	0.848	0.922	20.017	-0.659	-0.659	0.000	0.000	0.000	0.000
156	A	251	LEU	0	-0.028	0.011	19.815	0.089	0.089	0.000	0.000	0.000	0.000
157	A	252	ASN	0	0.036	0.007	19.967	-0.130	-0.130	0.000	0.000	0.000	0.000
158	A	253	ASN	0	-0.002	-0.015	22.076	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	254	LYS	1	0.859	0.953	21.413	-0.693	-0.693	0.000	0.000	0.000	0.000
160	A	255	VAL	0	-0.021	-0.004	22.006	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	256	ASP	-1	-0.826	-0.853	25.231	0.342	0.342	0.000	0.000	0.000	0.000
162	A	257	LEU	0	-0.032	-0.031	27.684	0.003	0.003	0.000	0.000	0.000	0.000
163	A	258	VAL	0	-0.012	-0.005	29.862	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	259	LYS	1	0.829	0.899	32.175	-0.265	-0.265	0.000	0.000	0.000	0.000
165	A	260	ALA	0	0.051	0.030	34.388	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	261	ASN	0	0.041	0.022	37.571	0.001	0.001	0.000	0.000	0.000	0.000
167	A	262	LYS	1	0.907	0.952	40.895	-0.143	-0.143	0.000	0.000	0.000	0.000
168	A	263	LEU	0	0.008	-0.001	43.835	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	264	ASN	0	0.034	0.010	42.112	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	265	ALA	0	0.019	0.009	39.355	0.010	0.010	0.000	0.000	0.000	0.000
171	A	266	ASP	-1	-0.799	-0.874	38.918	0.110	0.110	0.000	0.000	0.000	0.000
172	A	267	PRO	0	0.024	0.007	34.300	0.007	0.007	0.000	0.000	0.000	0.000
173	A	268	ALA	0	0.000	-0.003	35.405	0.007	0.007	0.000	0.000	0.000	0.000
174	A	269	SER	0	-0.009	-0.002	37.073	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	270	VAL	0	-0.002	0.005	33.132	0.003	0.003	0.000	0.000	0.000	0.000
176	A	271	VAL	0	0.013	-0.002	31.723	0.009	0.009	0.000	0.000	0.000	0.000
177	A	272	PHE	0	-0.027	-0.006	33.861	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	273	ASP	-1	-0.900	-0.959	36.580	0.152	0.152	0.000	0.000	0.000	0.000
179	A	274	ALA	0	-0.036	-0.022	31.205	0.008	0.008	0.000	0.000	0.000	0.000
180	A	275	ILE	0	0.026	0.013	31.152	0.008	0.008	0.000	0.000	0.000	0.000
181	A	276	LYS	1	0.838	0.908	33.550	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	277	LYS	1	0.870	0.936	32.188	-0.255	-0.255	0.000	0.000	0.000	0.000
183	A	278	ALA	0	-0.004	-0.010	30.072	0.008	0.008	0.000	0.000	0.000	0.000
184	A	279	LYS	1	0.851	0.914	31.842	-0.106	-0.106	0.000	0.000	0.000	0.000
185	A	280	GLU	-1	-0.837	-0.895	34.000	0.140	0.140	0.000	0.000	0.000	0.000
186	A	281	GLN	0	-0.014	-0.004	33.585	0.016	0.016	0.000	0.000	0.000	0.000
187	A	282	ASN	0	-0.053	-0.024	31.673	0.011	0.011	0.000	0.000	0.000	0.000
188	A	283	TYR	0	-0.074	-0.073	27.405	0.002	0.002	0.000	0.000	0.000	0.000
189	A	284	ASP	-1	-0.760	-0.863	23.891	0.269	0.269	0.000	0.000	0.000	0.000
190	A	285	LEU	0	-0.065	-0.031	20.032	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	286	LEU	0	-0.003	0.010	24.204	0.022	0.022	0.000	0.000	0.000	0.000
192	A	287	LEU	0	-0.026	-0.013	20.088	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	288	ILE	0	0.022	0.002	24.296	0.006	0.006	0.000	0.000	0.000	0.000
194	A	289	ASP	-1	-0.835	-0.914	25.716	0.284	0.284	0.000	0.000	0.000	0.000
195	A	290	THR	0	-0.029	-0.034	26.884	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	291	ALA	0	0.054	0.041	29.097	0.014	0.014	0.000	0.000	0.000	0.000
197	A	292	GLY	0	0.033	0.010	31.840	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	293	ARG	1	0.852	0.923	31.400	-0.138	-0.138	0.000	0.000	0.000	0.000
199	A	294	LEU	0	0.085	0.041	28.774	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	295	GLN	0	-0.025	-0.033	32.859	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	296	ASN	0	0.002	0.009	36.052	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	297	LYS	1	0.955	0.972	33.346	0.000	0.000	0.000	0.000	0.000	0.000
203	A	298	THR	0	0.056	0.028	36.201	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	299	ASN	0	0.003	-0.002	37.878	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	300	LEU	0	-0.016	0.005	30.417	0.006	0.006	0.000	0.000	0.000	0.000
206	A	301	MET	0	0.043	0.032	33.925	0.003	0.003	0.000	0.000	0.000	0.000
207	A	302	ALA	0	-0.013	-0.004	35.176	0.000	0.000	0.000	0.000	0.000	0.000
208	A	303	GLU	-1	-0.856	-0.941	34.609	0.104	0.104	0.000	0.000	0.000	0.000
209	A	304	LEU	0	0.008	-0.006	29.405	0.008	0.008	0.000	0.000	0.000	0.000
210	A	305	GLU	-1	-0.785	-0.866	33.007	0.026	0.026	0.000	0.000	0.000	0.000
211	A	306	LYS	1	0.725	0.846	35.649	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	307	MET	0	-0.048	-0.027	31.862	0.007	0.007	0.000	0.000	0.000	0.000
213	A	308	ASN	0	0.026	0.023	31.478	0.014	0.014	0.000	0.000	0.000	0.000
214	A	309	LYS	1	0.875	0.908	33.628	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	310	ILE	0	-0.029	-0.005	35.362	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	311	ILE	0	0.020	0.003	29.532	0.006	0.006	0.000	0.000	0.000	0.000
217	A	312	GLN	0	-0.019	-0.006	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	313	GLN	0	-0.123	-0.052	34.799	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	314	VAL	0	-0.034	-0.014	33.587	0.004	0.004	0.000	0.000	0.000	0.000
220	A	315	GLU	-1	-0.812	-0.905	30.362	0.079	0.079	0.000	0.000	0.000	0.000
221	A	316	LYS	1	0.958	0.979	32.298	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	317	SER	0	-0.004	-0.006	28.856	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	318	ALA	0	-0.025	0.040	28.098	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	319	PRO	0	0.057	0.001	26.105	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	320	HIS	0	-0.033	-0.024	23.591	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	321	GLU	-1	-0.763	-0.834	18.775	-0.088	-0.088	0.000	0.000	0.000	0.000
227	A	322	VAL	0	0.033	0.020	22.199	0.037	0.037	0.000	0.000	0.000	0.000
228	A	323	LEU	0	-0.003	-0.003	16.927	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	324	LEU	0	0.039	0.019	20.375	0.040	0.040	0.000	0.000	0.000	0.000
230	A	325	VAL	0	-0.044	-0.022	18.313	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	326	ILE	0	0.010	-0.002	18.046	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	327	ASP	-1	-0.781	-0.833	17.356	0.396	0.396	0.000	0.000	0.000	0.000
233	A	328	ALA	0	0.076	0.044	15.269	-0.072	-0.072	0.000	0.000	0.000	0.000
234	A	329	THR	0	-0.088	-0.073	17.415	-0.047	-0.047	0.000	0.000	0.000	0.000
235	A	330	THR	0	-0.078	-0.059	20.080	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	331	GLY	0	0.013	0.012	20.912	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	332	GLN	0	0.023	-0.026	21.932	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	333	ASN	0	-0.028	-0.014	23.874	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	334	GLY	0	0.043	0.022	23.745	0.005	0.005	0.000	0.000	0.000	0.000
240	A	335	VAL	0	-0.024	-0.006	20.457	0.011	0.011	0.000	0.000	0.000	0.000
241	A	336	ILE	0	0.036	0.015	23.202	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	337	GLN	0	-0.014	-0.006	26.744	0.019	0.019	0.000	0.000	0.000	0.000
243	A	338	ALA	0	-0.020	-0.014	23.135	0.009	0.009	0.000	0.000	0.000	0.000
244	A	339	GLU	-1	-0.822	-0.893	25.129	-0.113	-0.113	0.000	0.000	0.000	0.000
245	A	340	GLU	-1	-0.880	-0.933	26.912	0.008	0.008	0.000	0.000	0.000	0.000
246	A	341	PHE	0	-0.005	-0.026	26.045	0.012	0.012	0.000	0.000	0.000	0.000
247	A	342	SER	0	-0.061	-0.026	25.041	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	343	LYS	1	0.850	0.909	27.011	0.101	0.101	0.000	0.000	0.000	0.000
249	A	344	VAL	0	-0.054	-0.019	30.328	0.001	0.001	0.000	0.000	0.000	0.000
250	A	345	ALA	0	-0.020	-0.008	27.920	0.015	0.015	0.000	0.000	0.000	0.000
251	A	346	ASP	-1	-0.897	-0.936	28.036	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	347	VAL	0	-0.069	-0.037	21.992	0.008	0.008	0.000	0.000	0.000	0.000
253	A	348	SER	0	-0.005	-0.034	20.958	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	349	GLY	0	0.026	-0.002	17.885	-0.058	-0.058	0.000	0.000	0.000	0.000
255	A	350	ILE	0	-0.043	-0.015	15.806	0.057	0.057	0.000	0.000	0.000	0.000
256	A	351	ILE	0	0.011	0.007	13.954	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	352	LEU	0	0.033	0.029	12.452	0.004	0.004	0.000	0.000	0.000	0.000
258	A	353	THR	0	0.012	-0.003	12.763	0.160	0.160	0.000	0.000	0.000	0.000
259	A	354	LYS	1	0.838	0.895	14.198	-0.541	-0.541	0.000	0.000	0.000	0.000
260	A	355	MET	0	0.056	0.038	10.394	-0.130	-0.130	0.000	0.000	0.000	0.000
261	A	356	ASP	-1	-0.755	-0.849	10.877	1.022	1.022	0.000	0.000	0.000	0.000
262	A	357	SER	0	-0.131	-0.056	12.249	-0.119	-0.119	0.000	0.000	0.000	0.000
263	A	358	THR	0	0.000	0.000	15.084	-0.101	-0.101	0.000	0.000	0.000	0.000
264	A	359	SER	0	-0.002	-0.001	15.139	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	360	LYS	1	0.884	0.941	17.241	0.070	0.070	0.000	0.000	0.000	0.000
266	A	361	GLY	0	0.067	0.019	14.582	0.025	0.025	0.000	0.000	0.000	0.000
267	A	362	GLY	0	0.027	0.030	14.937	-0.120	-0.120	0.000	0.000	0.000	0.000
268	A	363	ILE	0	0.018	0.015	15.056	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	364	GLY	0	0.019	0.008	14.448	0.027	0.027	0.000	0.000	0.000	0.000
270	A	365	LEU	0	0.003	-0.010	15.423	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	366	ALA	0	0.036	0.021	18.082	0.032	0.032	0.000	0.000	0.000	0.000
272	A	367	ILE	0	-0.005	-0.008	16.484	0.032	0.032	0.000	0.000	0.000	0.000
273	A	368	LYS	1	0.809	0.909	18.155	0.530	0.530	0.000	0.000	0.000	0.000
274	A	369	GLU	-1	-0.840	-0.927	19.953	-0.291	-0.291	0.000	0.000	0.000	0.000
275	A	370	LEU	0	-0.051	-0.024	22.998	0.021	0.021	0.000	0.000	0.000	0.000
276	A	371	LEU	0	-0.034	-0.028	21.853	0.029	0.029	0.000	0.000	0.000	0.000
277	A	372	ASN	0	-0.059	-0.006	21.748	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	373	ILE	0	0.027	0.013	19.230	0.011	0.011	0.000	0.000	0.000	0.000
279	A	374	PRO	0	-0.056	-0.013	15.926	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	375	ILE	0	0.020	0.004	11.952	0.103	0.103	0.000	0.000	0.000	0.000
281	A	376	LYS	1	0.790	0.871	12.591	0.048	0.048	0.000	0.000	0.000	0.000
282	A	377	MET	0	-0.038	-0.003	10.296	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	378	ILE	0	0.008	0.003	7.116	-0.135	-0.135	0.000	0.000	0.000	0.000
284	A	379	GLY	0	-0.016	-0.011	9.411	0.385	0.385	0.000	0.000	0.000	0.000
285	A	380	VAL	0	-0.037	-0.028	6.699	-0.296	-0.296	0.000	0.000	0.000	0.000
286	A	381	GLY	0	0.056	0.018	9.912	0.036	0.036	0.000	0.000	0.000	0.000
287	A	382	GLU	-1	-0.872	-0.918	12.333	1.251	1.251	0.000	0.000	0.000	0.000
288	A	383	LYS	1	0.864	0.925	12.533	-1.919	-1.919	0.000	0.000	0.000	0.000
289	A	384	VAL	0	0.011	-0.004	14.030	0.120	0.120	0.000	0.000	0.000	0.000
290	A	385	ASP	-1	-0.853	-0.920	11.248	2.371	2.371	0.000	0.000	0.000	0.000
291	A	386	ASP	-1	-0.903	-0.929	9.774	3.119	3.119	0.000	0.000	0.000	0.000
292	A	387	LEU	0	-0.067	-0.070	10.133	-0.419	-0.419	0.000	0.000	0.000	0.000
293	A	388	LEU	0	-0.002	0.002	3.065	0.047	0.522	0.056	-0.118	-0.412	-0.001
294	A	389	ALA	0	0.068	0.025	7.469	-0.373	-0.373	0.000	0.000	0.000	0.000
295	A	390	PHE	0	-0.066	-0.026	6.219	-0.332	-0.332	0.000	0.000	0.000	0.000
296	A	391	ASP	-1	-0.832	-0.917	5.290	-4.978	-4.978	0.000	0.000	0.000	0.000
297	A	392	ILE	0	-0.010	-0.009	7.107	-0.342	-0.342	0.000	0.000	0.000	0.000
298	A	393	ASP	-1	-0.806	-0.901	7.521	-2.400	-2.400	0.000	0.000	0.000	0.000
299	A	394	GLN	0	-0.002	0.003	1.931	-15.579	-15.776	7.147	-3.421	-3.530	-0.046
300	A	395	TYR	0	-0.024	-0.040	4.748	1.069	1.128	-0.001	-0.004	-0.054	0.000
301	A	396	ILE	0	0.017	-0.002	7.664	0.416	0.416	0.000	0.000	0.000	0.000
302	A	397	VAL	0	-0.005	0.003	6.304	0.333	0.333	0.000	0.000	0.000	0.000
303	A	398	HIS	0	-0.006	-0.022	2.468	1.910	3.296	0.844	-0.606	-1.625	-0.002
304	A	399	LEU	0	-0.057	-0.003	7.488	0.554	0.554	0.000	0.000	0.000	0.000
305	A	400	SER	0	-0.039	-0.045	10.886	0.262	0.262	0.000	0.000	0.000	0.000
306	A	401	SER	0	0.037	0.029	8.405	0.240	0.240	0.000	0.000	0.000	0.000
307	A	402	GLY	0	-0.022	-0.011	10.522	0.134	0.134	0.000	0.000	0.000	0.000
308	A	403	PHE	0	-0.043	-0.032	13.548	0.137	0.137	0.000	0.000	0.000	0.000
309	A	404	MET	0	0.010	0.026	12.636	0.141	0.141	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:96:HIS)