FMO DATABASE

FMODB ID: 7286K

Calculation Name: 4KMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4KMS

Chain ID: A

ChEMBL ID:

UniProt ID: Q4UN54

Base Structure: X-ray

Registration Date: 2023-09-20

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2961958.339832
FMO2-HF: Nuclear repulsion	2867800.716604
FMO2-HF: Total energy	-94157.623228
FMO2-MP2: Total energy	-94427.474177

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-9.613	-3.868	2.207	-2.943	-5.009	-0.005

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.003

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	0	HIS	0	0.044	0.030	3.104	-3.470	0.280	1.407	-2.141	-3.016	-0.001
4	A	1	MET	0	-0.013	-0.015	2.624	-4.935	-3.374	0.784	-0.652	-1.694	-0.005
5	A	2	SER	0	0.028	0.036	5.407	0.374	0.374	0.000	0.000	0.000	0.000
6	A	3	GLU	-1	-0.787	-0.867	8.917	-1.657	-1.657	0.000	0.000	0.000	0.000
7	A	4	ILE	0	0.016	0.006	10.014	0.127	0.127	0.000	0.000	0.000	0.000
8	A	5	ALA	0	0.009	-0.005	13.450	0.011	0.011	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.007	0.020	17.134	0.055	0.055	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.004	-0.003	19.883	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.039	0.016	22.883	0.028	0.028	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.034	0.030	25.898	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	10	GLY	0	0.013	-0.007	24.715	0.000	0.000	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.042	0.012	25.387	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.803	0.895	27.277	0.138	0.138	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.019	0.002	30.164	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.035	0.002	29.802	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.018	0.025	27.263	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	16	LYS	1	0.854	0.940	25.679	0.063	0.063	0.000	0.000	0.000	0.000
20	A	17	ALA	0	0.034	0.011	25.440	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.027	-0.036	23.587	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.017	0.011	21.529	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.030	-0.017	20.632	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.819	-0.909	21.414	-0.327	-0.327	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.014	-0.018	18.622	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.922	0.962	16.411	0.113	0.113	0.000	0.000	0.000	0.000
27	A	24	ASN	0	-0.097	-0.048	16.714	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	25	LYS	1	0.806	0.909	18.046	0.361	0.361	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.017	0.019	14.085	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.037	-0.009	12.453	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.009	-0.025	9.910	0.124	0.124	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.052	-0.024	13.066	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	30	VAL	0	0.000	0.002	15.744	0.058	0.058	0.000	0.000	0.000	0.000
34	A	31	ALA	0	-0.014	-0.010	18.307	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	32	ASN	0	0.029	0.000	21.946	0.025	0.025	0.000	0.000	0.000	0.000
36	A	33	PHE	0	-0.061	-0.036	23.663	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	34	PHE	0	0.012	0.012	26.714	0.005	0.005	0.000	0.000	0.000	0.000
38	A	35	SER	0	0.068	0.012	29.544	0.006	0.006	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.011	0.001	31.199	0.016	0.016	0.000	0.000	0.000	0.000
40	A	37	TYR	0	0.135	0.041	25.553	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	38	ASP	-1	-0.888	-0.921	28.274	0.022	0.022	0.000	0.000	0.000	0.000
42	A	39	ALA	0	-0.055	-0.038	29.815	0.000	0.000	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.006	0.007	25.027	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.867	0.914	25.216	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.798	-0.886	25.994	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	43	MET	0	-0.047	-0.015	22.786	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.825	-0.896	20.641	0.022	0.022	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.854	-0.915	21.812	0.062	0.062	0.000	0.000	0.000	0.000
49	A	46	LYS	1	0.793	0.895	24.079	0.034	0.034	0.000	0.000	0.000	0.000
50	A	47	TYR	0	-0.010	-0.011	22.017	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.012	0.032	18.595	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.062	-0.028	17.277	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.855	0.916	13.805	0.005	0.005	0.000	0.000	0.000	0.000
54	A	51	THR	0	-0.059	-0.048	18.346	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	52	LYS	1	0.837	0.908	17.662	0.097	0.097	0.000	0.000	0.000	0.000
56	A	53	CYS	0	-0.100	-0.025	21.136	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	54	TRP	0	0.073	0.011	20.632	0.000	0.000	0.000	0.000	0.000	0.000
58	A	55	ASN	0	0.023	0.007	25.612	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	56	VAL	0	0.008	-0.007	26.176	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.034	-0.025	28.343	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.871	-0.925	29.022	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	59	PHE	0	-0.003	0.000	27.237	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	60	GLU	-1	-0.828	-0.936	25.805	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.859	-0.930	24.387	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	62	CYS	0	-0.099	-0.036	23.233	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	63	ARG	1	0.919	0.963	21.585	0.163	0.163	0.000	0.000	0.000	0.000
67	A	64	GLN	0	-0.012	-0.016	19.068	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	65	ALA	0	-0.002	-0.007	18.644	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.016	-0.003	16.973	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	67	LYS	1	0.835	0.915	15.356	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.814	-0.887	13.824	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	69	ILE	0	-0.048	-0.024	13.160	0.005	0.005	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.834	-0.916	11.228	-0.632	-0.632	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.837	-0.898	9.328	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.838	-0.887	8.448	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	73	PHE	0	-0.012	-0.012	7.185	0.007	0.007	0.000	0.000	0.000	0.000
77	A	74	LYS	1	0.769	0.870	3.351	0.045	0.479	0.016	-0.150	-0.299	0.001
78	A	75	LYS	1	0.826	0.913	6.488	2.004	2.004	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.038	0.029	9.269	0.170	0.170	0.000	0.000	0.000	0.000
80	A	77	VAL	0	-0.033	-0.011	13.053	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	78	SER	0	-0.012	-0.024	13.531	0.053	0.053	0.000	0.000	0.000	0.000
82	A	79	ILE	0	-0.012	-0.008	16.401	0.058	0.058	0.000	0.000	0.000	0.000
83	A	80	LEU	0	-0.019	0.006	18.927	0.018	0.018	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.011	0.005	21.928	0.013	0.013	0.000	0.000	0.000	0.000
85	A	82	ASN	0	-0.033	-0.023	24.600	0.021	0.021	0.000	0.000	0.000	0.000
86	A	83	ASN	0	-0.035	-0.043	27.656	0.014	0.014	0.000	0.000	0.000	0.000
87	A	84	ALA	0	0.024	0.028	29.792	0.010	0.010	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.004	-0.008	32.331	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	86	ILE	0	-0.031	-0.003	35.977	0.006	0.006	0.000	0.000	0.000	0.000
90	A	87	THR	0	0.020	0.001	38.977	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.868	0.920	42.275	0.057	0.057	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.801	-0.872	45.421	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.892	0.926	48.417	0.050	0.050	0.000	0.000	0.000	0.000
94	A	91	MET	0	0.007	0.011	51.584	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.071	0.027	51.678	0.001	0.001	0.000	0.000	0.000	0.000
96	A	93	HIS	0	0.032	0.015	53.873	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.864	0.923	55.371	0.041	0.041	0.000	0.000	0.000	0.000
98	A	95	MET	0	-0.059	0.002	48.813	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	SER	0	-0.009	-0.020	49.101	0.001	0.001	0.000	0.000	0.000	0.000
100	A	97	HIS	0	0.043	0.002	45.291	0.000	0.000	0.000	0.000	0.000	0.000
101	A	98	GLN	0	0.021	0.006	42.482	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.804	-0.874	44.208	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	100	TRP	0	0.023	0.005	44.663	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	101	ASN	0	0.016	-0.015	41.346	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.754	-0.847	39.881	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.015	0.000	38.947	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.028	-0.009	38.902	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	105	ASN	0	0.006	0.009	34.716	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	106	VAL	0	0.012	0.004	34.139	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.021	0.000	33.984	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.007	0.001	34.843	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	109	ASN	0	-0.020	-0.022	33.589	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	110	SER	0	0.019	0.010	30.173	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	111	CYS	0	-0.014	0.007	28.937	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.036	0.029	28.700	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	113	ASN	0	-0.011	-0.019	27.722	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	114	MET	0	0.010	0.023	21.828	0.002	0.002	0.000	0.000	0.000	0.000
118	A	115	SER	0	0.006	-0.015	23.649	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.068	-0.045	24.264	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	117	SER	0	-0.076	-0.048	21.568	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.050	0.027	18.993	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	119	MET	0	-0.008	0.014	19.754	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	120	GLU	-1	-0.954	-0.972	19.783	-0.294	-0.294	0.000	0.000	0.000	0.000
124	A	121	GLN	0	0.022	-0.015	13.415	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.022	0.012	17.126	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.826	0.883	19.171	0.284	0.284	0.000	0.000	0.000	0.000
127	A	124	ASN	0	-0.078	-0.036	17.071	0.018	0.018	0.000	0.000	0.000	0.000
128	A	125	GLN	0	-0.052	-0.029	13.647	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	126	ASP	-1	-0.854	-0.912	16.227	-0.585	-0.585	0.000	0.000	0.000	0.000
130	A	127	TYR	0	0.018	0.006	15.987	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	128	GLY	0	0.048	0.018	17.977	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	129	ARG	1	0.720	0.879	19.793	0.603	0.603	0.000	0.000	0.000	0.000
133	A	130	ILE	0	0.014	0.005	21.934	0.001	0.001	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.003	-0.001	24.638	0.019	0.019	0.000	0.000	0.000	0.000
135	A	132	ASN	0	-0.001	-0.009	26.929	0.004	0.004	0.000	0.000	0.000	0.000
136	A	133	ILE	0	0.020	0.009	27.988	0.007	0.007	0.000	0.000	0.000	0.000
137	A	134	SER	0	0.011	0.005	31.573	0.013	0.013	0.000	0.000	0.000	0.000
138	A	135	SER	0	0.032	0.000	35.205	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.034	0.008	37.291	0.004	0.004	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.032	-0.025	40.569	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.011	-0.001	42.532	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	GLN	0	0.004	0.015	44.196	0.006	0.006	0.000	0.000	0.000	0.000
143	A	140	ALA	0	0.010	-0.036	47.588	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	GLY	0	0.019	0.009	49.766	0.001	0.001	0.000	0.000	0.000	0.000
145	A	142	GLN	0	-0.033	-0.054	50.339	0.002	0.002	0.000	0.000	0.000	0.000
146	A	143	VAL	0	-0.052	0.044	51.052	0.000	0.000	0.000	0.000	0.000	0.000
147	A	144	GLY	0	0.005	0.004	51.712	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	GLN	0	0.059	0.006	45.087	0.002	0.002	0.000	0.000	0.000	0.000
149	A	146	THR	0	0.014	-0.002	47.000	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	147	ASN	0	0.002	-0.009	44.422	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	148	TYR	0	-0.018	-0.026	39.036	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	149	SER	0	-0.023	-0.017	42.230	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.014	0.019	43.528	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.020	0.015	39.005	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	152	LYS	1	0.932	0.978	38.312	0.129	0.129	0.000	0.000	0.000	0.000
156	A	153	ALA	0	-0.015	-0.014	38.975	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.018	0.011	39.440	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	155	ILE	0	0.021	0.015	33.613	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	156	ILE	0	-0.011	0.013	35.120	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	157	GLY	0	-0.027	-0.018	36.635	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	158	PHE	0	-0.005	-0.008	29.592	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	159	THR	0	0.015	0.000	31.453	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.942	0.983	32.457	0.161	0.161	0.000	0.000	0.000	0.000
164	A	161	ALA	0	-0.054	-0.028	34.383	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	162	LEU	0	0.054	0.027	27.629	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	163	ALA	0	0.012	0.031	29.685	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	164	ARG	1	0.901	0.940	30.382	0.174	0.174	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.902	-0.933	29.230	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	166	THR	0	-0.010	-0.029	25.928	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	167	ALA	0	0.021	0.022	26.572	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.083	-0.032	27.682	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	169	LYS	1	0.841	0.928	21.472	0.472	0.472	0.000	0.000	0.000	0.000
173	A	170	ASN	0	0.058	0.045	19.339	0.057	0.057	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.010	-0.020	20.974	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	172	THR	0	-0.040	-0.004	23.186	0.030	0.030	0.000	0.000	0.000	0.000
176	A	173	VAL	0	0.023	0.011	25.210	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	174	ASN	0	-0.001	-0.012	27.478	0.039	0.039	0.000	0.000	0.000	0.000
178	A	175	CYS	0	-0.080	-0.036	29.785	0.006	0.006	0.000	0.000	0.000	0.000
179	A	176	ILE	0	0.027	0.028	28.945	0.004	0.004	0.000	0.000	0.000	0.000
180	A	177	ALA	0	-0.007	-0.018	32.945	0.007	0.007	0.000	0.000	0.000	0.000
181	A	178	PRO	0	-0.003	0.001	33.844	0.006	0.006	0.000	0.000	0.000	0.000
182	A	179	GLY	0	-0.002	-0.012	36.654	0.007	0.007	0.000	0.000	0.000	0.000
183	A	180	TYR	0	0.049	0.010	39.304	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	181	ILE	0	-0.024	0.004	34.871	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	ALA	0	0.021	0.000	37.937	0.005	0.005	0.000	0.000	0.000	0.000
186	A	183	THR	0	-0.024	-0.039	33.783	0.004	0.004	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.779	-0.863	34.271	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	185	MET	0	-0.036	-0.011	37.986	0.001	0.001	0.000	0.000	0.000	0.000
189	A	186	VAL	0	-0.038	-0.014	37.667	0.006	0.006	0.000	0.000	0.000	0.000
190	A	187	GLY	0	0.029	0.013	40.664	0.004	0.004	0.000	0.000	0.000	0.000
191	A	188	ALA	0	-0.036	-0.013	43.712	0.004	0.004	0.000	0.000	0.000	0.000
192	A	189	VAL	0	-0.028	-0.014	45.538	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	190	PRO	0	0.028	0.019	47.802	0.001	0.001	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.860	-0.935	49.751	-0.053	-0.053	0.000	0.000	0.000	0.000
195	A	192	ASP	-1	-0.922	-0.958	51.467	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	193	VAL	0	-0.014	-0.016	50.424	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	194	LEU	0	0.037	0.017	45.157	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	195	ALA	0	0.024	0.012	49.140	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	196	LYS	1	0.916	0.969	51.506	0.057	0.057	0.000	0.000	0.000	0.000
200	A	197	ILE	0	0.022	0.005	46.249	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	198	ILE	0	0.031	0.032	46.181	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	199	ASN	0	0.008	0.009	48.471	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	200	SER	0	-0.100	-0.057	49.534	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	201	ILE	0	0.031	0.032	44.232	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	202	PRO	0	-0.023	0.002	46.966	0.002	0.002	0.000	0.000	0.000	0.000
206	A	203	LYS	1	0.906	0.935	43.392	0.114	0.114	0.000	0.000	0.000	0.000
207	A	204	LYS	1	0.808	0.917	46.461	0.076	0.076	0.000	0.000	0.000	0.000
208	A	205	ARG	1	0.777	0.852	38.735	0.125	0.125	0.000	0.000	0.000	0.000
209	A	206	LEU	0	0.026	0.020	41.193	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	207	GLY	0	0.007	0.000	38.377	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	208	GLN	0	0.024	-0.002	35.026	0.008	0.008	0.000	0.000	0.000	0.000
212	A	209	PRO	0	0.038	0.018	31.345	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	210	GLU	-1	-0.806	-0.919	29.312	-0.162	-0.162	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.834	-0.879	30.248	-0.157	-0.157	0.000	0.000	0.000	0.000
215	A	212	ILE	0	-0.028	-0.014	30.160	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.027	0.023	26.320	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	214	ARG	1	0.980	0.988	26.367	0.192	0.192	0.000	0.000	0.000	0.000
218	A	215	ALA	0	-0.038	-0.016	27.407	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	216	VAL	0	0.016	-0.002	23.828	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	217	ALA	0	0.009	0.002	22.913	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	218	PHE	0	-0.056	-0.020	23.360	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	219	LEU	0	-0.014	-0.017	25.474	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	220	VAL	0	-0.045	-0.032	20.488	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.819	-0.883	20.228	-0.634	-0.634	0.000	0.000	0.000	0.000
225	A	222	GLU	-1	-0.879	-0.936	16.512	-0.922	-0.922	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.106	-0.066	19.655	0.036	0.036	0.000	0.000	0.000	0.000
227	A	224	ALA	0	-0.027	-0.007	22.879	0.047	0.047	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.016	-0.007	24.234	0.022	0.022	0.000	0.000	0.000	0.000
229	A	226	PHE	0	-0.030	-0.011	24.818	0.017	0.017	0.000	0.000	0.000	0.000
230	A	227	ILE	0	-0.034	0.000	28.010	0.031	0.031	0.000	0.000	0.000	0.000
231	A	228	THR	0	0.059	0.014	28.320	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	229	GLY	0	0.009	0.005	30.206	0.016	0.016	0.000	0.000	0.000	0.000
233	A	230	GLU	-1	-0.907	-0.951	32.379	-0.186	-0.186	0.000	0.000	0.000	0.000
234	A	231	THR	0	-0.083	-0.059	33.373	0.000	0.000	0.000	0.000	0.000	0.000
235	A	232	ILE	0	0.035	0.026	31.818	0.010	0.010	0.000	0.000	0.000	0.000
236	A	233	SER	0	-0.018	-0.013	35.303	0.003	0.003	0.000	0.000	0.000	0.000
237	A	234	ILE	0	-0.001	0.009	33.179	0.001	0.001	0.000	0.000	0.000	0.000
238	A	235	ASN	0	0.051	0.007	37.602	0.002	0.002	0.000	0.000	0.000	0.000
239	A	236	GLY	0	0.024	0.011	40.878	0.007	0.007	0.000	0.000	0.000	0.000
240	A	237	GLY	0	0.013	-0.005	42.897	0.005	0.005	0.000	0.000	0.000	0.000
241	A	238	HIS	0	0.017	0.020	44.553	0.003	0.003	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.017	-0.010	45.142	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)