FMO DATABASE

FMODB ID: 1N41Z

Calculation Name: 2AN1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AN1

Chain ID: A

ChEMBL ID:

UniProt ID: P65774

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:

Apendix: None

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	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3797016.659202
FMO2-HF: Nuclear repulsion	3686668.767369
FMO2-HF: Total energy	-110347.891833
FMO2-MP2: Total energy	-110670.118349

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:4:HIS)

Summations of interaction energy for fragment #1(A:4: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.
-34.194	-27.613	9.763	-6.89	-9.455	-0.013

Interaction energy analysis for fragmet #1(A:4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.042

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	6	LYS	1	0.879	0.935	1.987	-28.800	-24.090	9.694	-6.361	-8.043	-0.011
4	A	7	CYS	0	0.017	0.024	4.152	0.842	1.072	-0.001	-0.047	-0.183	0.000
5	A	8	ILE	0	0.004	0.005	5.923	0.112	0.112	0.000	0.000	0.000	0.000
6	A	9	GLY	0	0.043	0.018	9.153	0.331	0.331	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.045	-0.009	12.905	0.032	0.032	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.034	0.000	15.436	0.094	0.094	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.030	0.020	18.517	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	HIS	1	0.949	0.994	21.899	0.362	0.362	0.000	0.000	0.000	0.000
11	A	21	THR	0	0.028	0.002	24.075	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.059	0.019	19.531	0.001	0.001	0.000	0.000	0.000	0.000
13	A	23	HIS	0	0.009	-0.006	18.883	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	24	GLU	-1	-0.922	-0.965	18.091	-0.365	-0.365	0.000	0.000	0.000	0.000
15	A	25	MET	0	-0.054	-0.008	17.628	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.019	0.000	13.916	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	27	TYR	0	0.053	0.021	13.555	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.960	0.979	13.470	0.233	0.233	0.000	0.000	0.000	0.000
19	A	29	TRP	0	0.063	0.028	10.368	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.013	-0.002	8.677	0.002	0.002	0.000	0.000	0.000	0.000
21	A	31	CYS	0	-0.017	-0.019	8.722	-0.252	-0.252	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.947	-0.964	10.400	-0.232	-0.232	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.146	-0.068	6.944	0.356	0.356	0.000	0.000	0.000	0.000
24	A	34	GLY	0	-0.012	0.004	6.167	0.061	0.061	0.000	0.000	0.000	0.000
25	A	35	TYR	0	-0.066	-0.026	2.951	-1.182	-0.305	0.058	-0.265	-0.670	-0.001
26	A	36	GLU	-1	-0.910	-0.942	6.270	-0.429	-0.429	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.033	-0.023	8.897	-0.346	-0.346	0.000	0.000	0.000	0.000
28	A	38	ILE	0	-0.004	0.006	11.439	0.260	0.260	0.000	0.000	0.000	0.000
29	A	39	VAL	0	-0.011	-0.012	14.380	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.855	-0.950	17.262	-0.396	-0.396	0.000	0.000	0.000	0.000
31	A	41	GLN	0	-0.009	-0.015	19.755	0.062	0.062	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.035	-0.022	22.799	0.051	0.051	0.000	0.000	0.000	0.000
33	A	43	ILE	0	0.013	0.000	19.558	0.028	0.028	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.033	0.024	21.505	0.019	0.019	0.000	0.000	0.000	0.000
35	A	45	HIS	0	-0.017	-0.001	23.339	0.022	0.022	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-0.949	-0.986	26.828	-0.259	-0.259	0.000	0.000	0.000	0.000
37	A	47	LEU	0	-0.062	-0.028	22.671	0.018	0.018	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.106	-0.039	26.600	0.031	0.031	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.001	0.016	20.719	0.008	0.008	0.000	0.000	0.000	0.000
40	A	50	LYS	1	0.958	0.966	23.774	0.225	0.225	0.000	0.000	0.000	0.000
41	A	51	ASN	0	-0.087	-0.053	21.283	0.000	0.000	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.053	0.037	17.729	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	53	PRO	0	0.014	0.023	15.757	0.049	0.049	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.007	-0.013	17.705	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.079	0.037	18.707	0.007	0.007	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.010	-0.004	19.612	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.043	0.012	18.930	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.008	-0.010	19.085	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.900	-0.953	17.301	-0.675	-0.675	0.000	0.000	0.000	0.000
50	A	60	ILE	0	0.019	0.003	14.116	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	61	GLY	0	-0.021	-0.019	14.490	-0.125	-0.125	0.000	0.000	0.000	0.000
52	A	62	GLN	0	-0.097	-0.047	15.640	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	63	GLN	0	-0.019	-0.002	13.644	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	64	ALA	0	-0.017	0.008	10.334	-0.177	-0.177	0.000	0.000	0.000	0.000
55	A	65	ASP	-1	-0.785	-0.879	6.381	-4.050	-4.050	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.061	-0.042	7.618	0.419	0.419	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.006	0.012	9.823	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	68	VAL	0	0.013	0.001	11.651	0.127	0.127	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.027	-0.022	14.276	0.041	0.041	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.033	0.011	17.988	0.048	0.048	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.018	0.011	20.288	0.018	0.018	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.019	-0.001	22.622	0.030	0.030	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.744	-0.894	23.662	-0.263	-0.263	0.000	0.000	0.000	0.000
64	A	74	GLY	0	-0.008	-0.006	25.135	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.022	-0.029	23.432	0.020	0.020	0.000	0.000	0.000	0.000
66	A	76	MET	0	0.007	0.016	17.966	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	77	LEU	0	-0.003	0.006	22.527	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	78	GLY	0	-0.027	-0.020	25.419	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	ALA	0	0.008	0.005	20.156	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.054	0.012	20.723	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.901	0.971	21.796	0.272	0.272	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.061	-0.024	21.094	0.026	0.026	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.025	0.000	16.574	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	84	ALA	0	0.005	0.001	17.964	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	85	ARG	1	0.847	0.942	19.678	0.350	0.350	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.011	-0.008	16.712	0.042	0.042	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.945	-0.957	12.464	-0.761	-0.761	0.000	0.000	0.000	0.000
78	A	88	ILE	0	0.015	0.022	11.604	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	89	ASN	0	-0.020	-0.013	7.778	0.384	0.384	0.000	0.000	0.000	0.000
80	A	90	VAL	0	0.009	-0.002	11.349	-0.132	-0.132	0.000	0.000	0.000	0.000
81	A	91	ILE	0	0.044	0.025	11.580	0.122	0.122	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.007	-0.001	14.343	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.008	0.011	16.397	0.034	0.034	0.000	0.000	0.000	0.000
84	A	94	ASN	0	0.003	-0.008	19.121	0.010	0.010	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.950	0.945	22.710	0.217	0.217	0.000	0.000	0.000	0.000
86	A	96	GLY	0	0.049	0.042	25.049	0.013	0.013	0.000	0.000	0.000	0.000
87	A	97	ASN	0	-0.031	-0.009	26.182	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.025	0.001	23.967	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	99	GLY	0	0.008	0.015	24.214	0.005	0.005	0.000	0.000	0.000	0.000
90	A	100	PHE	0	-0.033	-0.043	24.203	0.011	0.011	0.000	0.000	0.000	0.000
91	A	101	LEU	0	-0.035	-0.017	21.445	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.071	-0.014	19.555	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.801	-0.890	16.969	-0.229	-0.229	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.040	-0.021	13.584	0.030	0.030	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.820	-0.917	18.093	-0.172	-0.172	0.000	0.000	0.000	0.000
96	A	106	PRO	0	-0.041	-0.030	19.876	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.914	-0.952	21.396	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	108	ASN	0	-0.112	-0.055	19.465	0.034	0.034	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.008	0.005	16.654	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.015	-0.009	14.479	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	111	GLN	0	0.054	0.018	13.446	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	112	GLN	0	0.039	0.023	13.542	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	113	LEU	0	-0.006	-0.009	10.038	0.036	0.036	0.000	0.000	0.000	0.000
104	A	114	SER	0	0.032	0.014	9.211	-0.140	-0.140	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.905	-0.938	8.364	0.231	0.231	0.000	0.000	0.000	0.000
106	A	116	VAL	0	-0.061	-0.035	7.938	0.190	0.190	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.043	-0.025	5.019	0.584	0.584	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.954	-0.960	3.494	0.627	1.221	0.014	-0.208	-0.401	-0.001
109	A	119	GLY	0	-0.038	-0.017	4.633	-0.025	0.123	-0.001	-0.009	-0.138	0.000
110	A	120	ARG	1	0.871	0.933	5.136	-0.693	-0.671	-0.001	0.000	-0.020	0.000
111	A	121	TYR	0	0.017	-0.001	5.230	-0.592	-0.592	0.000	0.000	0.000	0.000
112	A	122	ILE	0	-0.068	-0.031	10.525	0.023	0.023	0.000	0.000	0.000	0.000
113	A	123	SER	0	0.048	0.016	10.641	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.853	-0.909	13.122	-0.171	-0.171	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.940	0.994	15.907	0.298	0.298	0.000	0.000	0.000	0.000
116	A	126	ARG	1	0.837	0.912	18.465	0.264	0.264	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.009	-0.002	21.523	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.001	-0.003	22.647	0.002	0.002	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.002	0.003	26.437	0.011	0.011	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.852	-0.944	29.991	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.011	-0.005	31.748	0.013	0.013	0.000	0.000	0.000	0.000
122	A	132	GLN	0	0.010	-0.014	35.344	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.006	0.015	37.651	0.006	0.006	0.000	0.000	0.000	0.000
124	A	134	CYS	0	-0.073	-0.052	41.130	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.059	0.030	43.217	0.003	0.003	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.094	0.078	46.174	0.000	0.000	0.000	0.000	0.000	0.000
127	A	137	ASP	-1	-0.859	-0.948	43.078	-0.108	-0.108	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.777	0.873	40.373	0.108	0.108	0.000	0.000	0.000	0.000
129	A	139	GLN	0	-0.034	-0.017	40.321	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.945	0.967	37.222	0.154	0.154	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.922	0.978	38.256	0.125	0.125	0.000	0.000	0.000	0.000
132	A	142	ILE	0	0.044	0.021	32.476	0.004	0.004	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.058	-0.026	32.703	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	THR	0	0.005	0.006	27.418	0.005	0.005	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.011	-0.001	29.322	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	ILE	0	-0.005	0.005	23.588	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.046	0.004	26.861	0.002	0.002	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.899	-0.972	29.624	-0.162	-0.162	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.033	0.023	33.005	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	150	VAL	0	-0.007	-0.007	35.569	0.009	0.009	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.003	0.013	38.980	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	152	HIS	1	0.856	0.901	41.064	0.127	0.127	0.000	0.000	0.000	0.000
143	A	153	PRO	0	0.041	0.031	44.999	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.041	0.040	46.903	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.857	0.934	48.181	0.080	0.080	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.061	0.017	47.374	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	ALA	0	-0.004	-0.001	49.077	0.003	0.003	0.000	0.000	0.000	0.000
148	A	158	HIS	0	-0.044	-0.010	50.817	0.006	0.006	0.000	0.000	0.000	0.000
149	A	159	MET	0	-0.008	0.017	50.987	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	160	ILE	0	-0.043	-0.030	46.925	0.000	0.000	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.914	-0.993	51.521	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	162	PHE	0	-0.057	-0.021	45.775	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.866	-0.932	49.209	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.003	-0.007	43.392	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.070	-0.030	44.612	0.006	0.006	0.000	0.000	0.000	0.000
156	A	166	ILE	0	0.026	0.000	39.913	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.786	-0.866	38.526	-0.102	-0.102	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.898	-0.958	41.128	-0.097	-0.097	0.000	0.000	0.000	0.000
159	A	169	THR	0	-0.075	-0.015	44.218	0.005	0.005	0.000	0.000	0.000	0.000
160	A	170	PHE	0	0.001	-0.016	46.215	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	171	ALA	0	-0.026	0.005	45.759	0.002	0.002	0.000	0.000	0.000	0.000
162	A	172	PHE	0	-0.034	-0.028	44.530	0.003	0.003	0.000	0.000	0.000	0.000
163	A	173	SER	0	0.066	0.030	48.995	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.039	-0.023	46.427	0.000	0.000	0.000	0.000	0.000	0.000
165	A	175	ARG	1	0.972	0.990	50.832	0.061	0.061	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.018	-0.008	47.564	0.002	0.002	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.824	-0.903	47.783	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	178	GLY	0	-0.012	-0.019	45.062	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.069	-0.030	41.231	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	ILE	0	-0.002	0.007	36.826	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	181	ILE	0	0.017	0.007	34.914	0.005	0.005	0.000	0.000	0.000	0.000
172	A	182	SER	0	0.021	0.001	32.260	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.010	-0.028	28.018	0.010	0.010	0.000	0.000	0.000	0.000
174	A	184	PRO	0	0.033	0.005	27.129	0.005	0.005	0.000	0.000	0.000	0.000
175	A	185	THR	0	-0.019	0.011	24.854	0.004	0.004	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.042	0.022	27.042	0.000	0.000	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.067	-0.016	30.342	0.011	0.011	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.031	-0.022	29.022	0.008	0.008	0.000	0.000	0.000	0.000
179	A	189	ALA	0	-0.016	0.000	31.077	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	TYR	0	0.031	0.003	32.990	0.010	0.010	0.000	0.000	0.000	0.000
181	A	191	SER	0	0.063	0.013	35.146	0.008	0.008	0.000	0.000	0.000	0.000
182	A	192	LEU	0	-0.018	0.010	34.323	0.007	0.007	0.000	0.000	0.000	0.000
183	A	193	SER	0	-0.035	-0.019	37.121	0.007	0.007	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.038	-0.006	39.631	0.005	0.005	0.000	0.000	0.000	0.000
185	A	195	GLY	0	-0.014	0.002	40.802	0.004	0.004	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.063	-0.029	38.533	0.004	0.004	0.000	0.000	0.000	0.000
187	A	197	PRO	0	-0.017	-0.006	36.532	0.002	0.002	0.000	0.000	0.000	0.000
188	A	198	ILE	0	0.027	0.003	31.638	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	199	LEU	0	-0.039	-0.012	30.566	0.006	0.006	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.006	-0.012	27.198	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	201	PRO	0	0.007	-0.012	23.348	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	SER	0	0.004	0.001	22.659	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	203	LEU	0	-0.024	0.011	24.260	0.001	0.001	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.881	-0.948	26.372	-0.166	-0.166	0.000	0.000	0.000	0.000
195	A	205	ALA	0	-0.045	-0.029	28.808	0.009	0.009	0.000	0.000	0.000	0.000
196	A	206	ILE	0	0.023	0.002	30.823	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	207	THR	0	-0.034	-0.013	33.345	0.011	0.011	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.002	0.014	36.333	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	209	VAL	0	0.010	-0.016	38.521	0.007	0.007	0.000	0.000	0.000	0.000
200	A	210	PRO	0	-0.004	0.006	41.130	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	211	MET	0	0.003	0.010	43.167	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	212	PHE	0	0.006	0.003	45.651	0.002	0.002	0.000	0.000	0.000	0.000
203	A	213	PRO	0	0.015	0.004	47.739	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	HIS	0	0.011	-0.010	50.471	0.001	0.001	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.041	-0.009	52.397	0.003	0.003	0.000	0.000	0.000	0.000
206	A	216	LEU	0	0.066	0.024	52.097	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	217	SER	0	-0.026	-0.009	52.214	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	ALA	0	0.016	0.021	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	219	ARG	1	0.862	0.914	45.376	0.065	0.065	0.000	0.000	0.000	0.000
210	A	220	PRO	0	0.019	0.014	40.508	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	221	LEU	0	-0.001	0.021	40.908	0.004	0.004	0.000	0.000	0.000	0.000
212	A	222	VAL	0	-0.006	-0.009	35.262	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	223	ILE	0	0.012	0.011	35.912	0.006	0.006	0.000	0.000	0.000	0.000
214	A	224	ASN	0	0.084	0.035	32.400	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	225	SER	0	0.015	0.010	28.707	0.000	0.000	0.000	0.000	0.000	0.000
216	A	226	SER	0	-0.131	-0.074	31.420	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	227	SER	0	-0.019	-0.024	32.426	0.001	0.001	0.000	0.000	0.000	0.000
218	A	228	THR	0	-0.062	-0.024	35.077	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	229	ILE	0	0.010	-0.003	37.036	0.007	0.007	0.000	0.000	0.000	0.000
220	A	230	ARG	1	0.854	0.935	39.611	0.095	0.095	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.034	-0.017	41.159	0.004	0.004	0.000	0.000	0.000	0.000
222	A	232	ARG	1	0.928	0.987	44.548	0.080	0.080	0.000	0.000	0.000	0.000
223	A	233	PHE	0	0.039	0.002	44.561	0.002	0.002	0.000	0.000	0.000	0.000
224	A	234	SER	0	0.002	0.007	50.480	0.003	0.003	0.000	0.000	0.000	0.000
225	A	235	HIS	0	0.054	0.045	53.056	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	236	ARG	1	0.793	0.833	55.207	0.071	0.071	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.867	0.918	53.052	0.082	0.082	0.000	0.000	0.000	0.000
228	A	238	SER	0	-0.038	-0.037	49.376	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	239	ASP	-1	-0.852	-0.905	50.013	-0.085	-0.085	0.000	0.000	0.000	0.000
230	A	240	LEU	0	0.019	0.025	46.752	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	241	GLU	-1	-0.891	-0.966	43.058	-0.122	-0.122	0.000	0.000	0.000	0.000
232	A	242	ILE	0	0.018	0.002	37.764	0.002	0.002	0.000	0.000	0.000	0.000
233	A	243	SER	0	-0.009	-0.001	37.736	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	244	CYS	0	-0.005	0.013	32.569	0.005	0.005	0.000	0.000	0.000	0.000
235	A	245	ASP	-1	-0.665	-0.840	28.902	-0.248	-0.248	0.000	0.000	0.000	0.000
236	A	246	SER	0	-0.076	-0.043	31.454	0.009	0.009	0.000	0.000	0.000	0.000
237	A	247	GLN	0	-0.048	-0.016	31.593	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	248	ILE	0	-0.004	-0.001	34.267	0.009	0.009	0.000	0.000	0.000	0.000
239	A	249	ALA	0	-0.018	-0.002	37.842	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.029	-0.013	36.483	0.001	0.001	0.000	0.000	0.000	0.000
241	A	251	PRO	0	0.007	0.011	40.899	0.003	0.003	0.000	0.000	0.000	0.000
242	A	252	ILE	0	-0.036	-0.002	43.332	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	253	GLN	0	-0.022	-0.011	45.549	0.007	0.007	0.000	0.000	0.000	0.000
244	A	254	GLU	-1	-0.786	-0.879	48.565	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	255	GLY	0	-0.034	-0.018	51.204	0.000	0.000	0.000	0.000	0.000	0.000
246	A	256	GLU	-1	-0.892	-0.943	45.517	-0.115	-0.115	0.000	0.000	0.000	0.000
247	A	257	ASP	-1	-0.811	-0.904	44.876	-0.092	-0.092	0.000	0.000	0.000	0.000
248	A	258	VAL	0	-0.032	-0.025	39.747	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	259	LEU	0	-0.017	-0.005	37.852	0.005	0.005	0.000	0.000	0.000	0.000
250	A	260	ILE	0	-0.021	-0.015	34.471	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.880	0.914	30.129	0.191	0.191	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.948	0.986	26.694	0.166	0.166	0.000	0.000	0.000	0.000
253	A	263	CYS	0	-0.065	-0.030	26.045	0.007	0.007	0.000	0.000	0.000	0.000
254	A	264	ASP	-1	-0.841	-0.900	25.880	-0.211	-0.211	0.000	0.000	0.000	0.000
255	A	265	TYR	0	-0.011	-0.003	21.261	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	266	HIS	0	-0.037	-0.034	17.532	0.008	0.008	0.000	0.000	0.000	0.000
257	A	267	LEU	0	0.033	0.015	17.801	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	268	ASN	0	0.021	0.009	13.267	0.130	0.130	0.000	0.000	0.000	0.000
259	A	269	LEU	0	-0.015	0.006	13.973	-0.070	-0.070	0.000	0.000	0.000	0.000
260	A	270	ILE	0	-0.005	-0.002	9.086	0.054	0.054	0.000	0.000	0.000	0.000
261	A	271	HIS	1	0.770	0.845	12.956	0.206	0.206	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.120	0.052	13.052	0.056	0.056	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.890	0.936	11.304	-0.119	-0.119	0.000	0.000	0.000	0.000
264	A	274	ASP	-1	-0.950	-0.953	14.656	-0.056	-0.056	0.000	0.000	0.000	0.000
265	A	275	TYR	0	0.011	0.009	17.446	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	276	SER	0	0.019	0.000	19.250	0.010	0.010	0.000	0.000	0.000	0.000
267	A	277	TYR	0	0.064	0.028	22.688	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	278	PHE	0	0.057	0.009	24.378	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	279	ASN	0	0.005	0.018	25.528	0.012	0.012	0.000	0.000	0.000	0.000
270	A	280	THR	0	0.031	0.022	23.772	0.008	0.008	0.000	0.000	0.000	0.000
271	A	281	LEU	0	-0.008	0.004	26.859	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	282	SER	0	-0.016	-0.017	29.651	0.003	0.003	0.000	0.000	0.000	0.000
273	A	283	THR	0	-0.023	-0.027	29.397	0.007	0.007	0.000	0.000	0.000	0.000
274	A	284	LYS	1	0.830	0.917	27.839	0.153	0.153	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.017	-0.005	31.842	0.000	0.000	0.000	0.000	0.000	0.000
276	A	286	GLY	0	-0.003	0.020	34.671	0.004	0.004	0.000	0.000	0.000	0.000
277	A	287	TRP	0	-0.043	-0.016	34.084	0.005	0.005	0.000	0.000	0.000	0.000
278	A	288	SER	0	0.012	-0.010	35.833	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	289	LYS	1	0.923	0.970	31.334	0.064	0.064	0.000	0.000	0.000	0.000
280	A	290	LYS	1	0.942	0.958	31.437	0.019	0.019	0.000	0.000	0.000	0.000
281	A	291	LEU	0	0.025	0.023	36.110	0.000	0.000	0.000	0.000	0.000	0.000
282	A	292	PHE	0	0.017	0.019	38.470	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:4:HIS)