FMO DATABASE

FMODB ID: 9GKZ2

Calculation Name: 1XM3-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XM3

Chain ID: D

ChEMBL ID:

UniProt ID: O31618

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2982339.639093
FMO2-HF: Nuclear repulsion	2889623.362901
FMO2-HF: Total energy	-92716.276191
FMO2-MP2: Total energy	-92985.39045

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(D:2:SER)

Summations of interaction energy for fragment #1(D:2:SER)

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.
-20.382	-15.944	9.113	-6.518	-7.031	0.003

Interaction energy analysis for fragmet #1(D:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.035

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	D	4	LEU	0	0.030	0.035	3.732	1.970	4.435	0.009	-1.372	-1.102	0.005
4	D	5	THR	0	-0.020	-0.037	6.201	-0.623	-0.623	0.000	0.000	0.000	0.000
5	D	6	ILE	0	0.020	0.004	8.595	0.064	0.064	0.000	0.000	0.000	0.000
6	D	7	GLY	0	0.023	0.008	11.909	-0.087	-0.087	0.000	0.000	0.000	0.000
7	D	8	GLY	0	-0.033	-0.002	12.957	-0.056	-0.056	0.000	0.000	0.000	0.000
8	D	9	LYS	1	0.892	0.967	12.846	-0.165	-0.165	0.000	0.000	0.000	0.000
9	D	10	SER	0	0.035	0.009	8.541	0.210	0.210	0.000	0.000	0.000	0.000
10	D	11	PHE	0	-0.050	-0.041	9.116	-0.174	-0.174	0.000	0.000	0.000	0.000
11	D	12	GLN	0	-0.033	-0.019	8.210	-0.012	-0.012	0.000	0.000	0.000	0.000
12	D	13	SER	0	0.010	0.016	8.153	-0.191	-0.191	0.000	0.000	0.000	0.000
13	D	14	ARG	1	0.830	0.884	1.883	-16.465	-17.699	7.282	-2.932	-3.115	0.020
14	D	15	LEU	0	-0.011	0.012	9.298	0.057	0.057	0.000	0.000	0.000	0.000
15	D	16	LEU	0	0.016	0.036	11.993	-0.030	-0.030	0.000	0.000	0.000	0.000
16	D	17	LEU	0	-0.001	0.002	15.626	-0.013	-0.013	0.000	0.000	0.000	0.000
17	D	18	GLY	0	0.008	0.003	19.353	0.001	0.001	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.045	-0.037	22.621	-0.019	-0.019	0.000	0.000	0.000	0.000
19	D	20	GLY	0	0.031	-0.007	25.789	0.006	0.006	0.000	0.000	0.000	0.000
20	D	21	LYS	1	0.761	0.885	24.768	-0.033	-0.033	0.000	0.000	0.000	0.000
21	D	22	TYR	0	0.052	0.037	23.527	-0.001	-0.001	0.000	0.000	0.000	0.000
22	D	23	PRO	0	-0.001	0.005	30.387	0.001	0.001	0.000	0.000	0.000	0.000
23	D	24	SER	0	-0.005	-0.022	32.212	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	25	PHE	0	0.047	0.013	31.007	0.000	0.000	0.000	0.000	0.000	0.000
25	D	26	ASP	-1	-0.808	-0.869	30.094	-0.026	-0.026	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.021	0.008	29.128	-0.006	-0.006	0.000	0.000	0.000	0.000
27	D	28	GLN	0	-0.008	-0.010	26.283	0.003	0.003	0.000	0.000	0.000	0.000
28	D	29	LYS	1	0.892	0.946	25.496	0.036	0.036	0.000	0.000	0.000	0.000
29	D	30	GLU	-1	-0.918	-0.961	25.166	-0.086	-0.086	0.000	0.000	0.000	0.000
30	D	31	ALA	0	-0.010	-0.012	23.656	-0.013	-0.013	0.000	0.000	0.000	0.000
31	D	32	VAL	0	-0.004	-0.008	21.176	-0.005	-0.005	0.000	0.000	0.000	0.000
32	D	33	ALA	0	-0.018	0.012	20.172	-0.011	-0.011	0.000	0.000	0.000	0.000
33	D	34	VAL	0	-0.047	-0.033	19.852	-0.025	-0.025	0.000	0.000	0.000	0.000
34	D	35	SER	0	-0.057	-0.033	17.628	-0.013	-0.013	0.000	0.000	0.000	0.000
35	D	36	GLU	-1	-0.867	-0.938	14.504	-0.401	-0.401	0.000	0.000	0.000	0.000
36	D	37	SER	0	-0.047	-0.034	14.484	-0.016	-0.016	0.000	0.000	0.000	0.000
37	D	38	ASP	-1	-0.755	-0.879	12.461	-0.145	-0.145	0.000	0.000	0.000	0.000
38	D	39	ILE	0	-0.056	-0.026	12.460	0.024	0.024	0.000	0.000	0.000	0.000
39	D	40	LEU	0	0.008	0.013	16.659	-0.006	-0.006	0.000	0.000	0.000	0.000
40	D	41	THR	0	0.000	0.004	20.062	0.007	0.007	0.000	0.000	0.000	0.000
41	D	42	PHE	0	0.029	-0.011	21.971	-0.018	-0.018	0.000	0.000	0.000	0.000
42	D	43	ALA	0	0.022	0.020	25.756	0.006	0.006	0.000	0.000	0.000	0.000
43	D	44	VAL	0	0.048	0.020	27.664	-0.009	-0.009	0.000	0.000	0.000	0.000
44	D	45	ARG	1	0.883	0.931	30.180	-0.053	-0.053	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.852	0.939	29.529	-0.050	-0.050	0.000	0.000	0.000	0.000
46	D	47	MET	0	0.005	0.018	29.396	-0.004	-0.004	0.000	0.000	0.000	0.000
47	D	48	ASN	0	0.005	-0.010	33.902	0.003	0.003	0.000	0.000	0.000	0.000
48	D	49	ILE	0	-0.047	-0.003	31.068	-0.002	-0.002	0.000	0.000	0.000	0.000
49	D	50	PHE	0	0.045	0.004	33.567	0.005	0.005	0.000	0.000	0.000	0.000
50	D	51	GLU	-1	-0.876	-0.920	37.786	0.035	0.035	0.000	0.000	0.000	0.000
51	D	52	ALA	0	0.000	0.002	40.692	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	53	SER	0	-0.009	0.001	40.031	0.001	0.001	0.000	0.000	0.000	0.000
53	D	54	GLN	0	-0.060	-0.030	36.504	-0.003	-0.003	0.000	0.000	0.000	0.000
54	D	55	PRO	0	0.021	0.000	35.092	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	56	ASN	0	0.046	0.016	31.788	0.009	0.009	0.000	0.000	0.000	0.000
56	D	57	PHE	0	-0.015	-0.014	28.811	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	58	LEU	0	0.039	0.023	25.512	-0.003	-0.003	0.000	0.000	0.000	0.000
58	D	59	GLU	-1	-0.867	-0.912	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
59	D	60	GLN	0	-0.095	-0.068	30.637	-0.007	-0.007	0.000	0.000	0.000	0.000
60	D	61	LEU	0	0.004	0.012	24.971	-0.010	-0.010	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.817	-0.875	26.342	-0.039	-0.039	0.000	0.000	0.000	0.000
62	D	63	LEU	0	0.028	-0.010	24.309	-0.006	-0.006	0.000	0.000	0.000	0.000
63	D	64	SER	0	-0.058	-0.036	23.302	0.003	0.003	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.848	0.916	20.590	0.070	0.070	0.000	0.000	0.000	0.000
65	D	66	TYR	0	-0.051	-0.016	18.861	-0.014	-0.014	0.000	0.000	0.000	0.000
66	D	67	THR	0	0.004	0.003	16.573	0.010	0.010	0.000	0.000	0.000	0.000
67	D	68	LEU	0	-0.031	-0.016	18.812	0.007	0.007	0.000	0.000	0.000	0.000
68	D	69	LEU	0	0.050	0.032	16.765	0.014	0.014	0.000	0.000	0.000	0.000
69	D	70	PRO	0	-0.006	0.016	20.508	-0.005	-0.005	0.000	0.000	0.000	0.000
70	D	71	ASN	0	-0.005	-0.015	23.114	0.009	0.009	0.000	0.000	0.000	0.000
71	D	72	THR	0	-0.006	-0.021	24.954	-0.009	-0.009	0.000	0.000	0.000	0.000
72	D	73	ALA	0	0.022	0.028	27.234	-0.006	-0.006	0.000	0.000	0.000	0.000
73	D	74	GLY	0	-0.056	-0.038	28.861	-0.007	-0.007	0.000	0.000	0.000	0.000
74	D	75	ALA	0	-0.048	-0.013	30.656	-0.005	-0.005	0.000	0.000	0.000	0.000
75	D	76	SER	0	-0.006	-0.005	32.176	0.003	0.003	0.000	0.000	0.000	0.000
76	D	77	THR	0	-0.040	-0.035	34.202	0.000	0.000	0.000	0.000	0.000	0.000
77	D	78	ALA	0	0.053	0.009	31.234	0.003	0.003	0.000	0.000	0.000	0.000
78	D	79	GLU	-1	-0.818	-0.907	32.161	0.074	0.074	0.000	0.000	0.000	0.000
79	D	80	GLU	-1	-0.907	-0.942	34.170	0.059	0.059	0.000	0.000	0.000	0.000
80	D	81	ALA	0	0.036	0.015	28.587	0.000	0.000	0.000	0.000	0.000	0.000
81	D	82	VAL	0	0.034	0.019	29.858	0.002	0.002	0.000	0.000	0.000	0.000
82	D	83	ARG	1	0.887	0.945	31.274	-0.058	-0.058	0.000	0.000	0.000	0.000
83	D	84	ILE	0	-0.023	-0.009	29.504	-0.004	-0.004	0.000	0.000	0.000	0.000
84	D	85	ALA	0	0.044	0.028	27.370	-0.002	-0.002	0.000	0.000	0.000	0.000
85	D	86	ARG	1	0.804	0.862	28.848	-0.076	-0.076	0.000	0.000	0.000	0.000
86	D	87	LEU	0	-0.011	0.012	31.528	-0.002	-0.002	0.000	0.000	0.000	0.000
87	D	88	ALA	0	0.017	0.005	27.658	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	89	LYS	1	0.873	0.949	26.780	-0.105	-0.105	0.000	0.000	0.000	0.000
89	D	90	ALA	0	-0.031	-0.017	29.013	-0.004	-0.004	0.000	0.000	0.000	0.000
90	D	91	SER	0	-0.057	-0.040	30.978	-0.007	-0.007	0.000	0.000	0.000	0.000
91	D	92	GLY	0	-0.023	0.001	29.169	-0.005	-0.005	0.000	0.000	0.000	0.000
92	D	93	LEU	0	-0.057	-0.031	26.649	-0.003	-0.003	0.000	0.000	0.000	0.000
93	D	94	CYS	0	-0.050	-0.051	23.687	0.008	0.008	0.000	0.000	0.000	0.000
94	D	95	ASP	-1	-0.831	-0.885	19.565	0.098	0.098	0.000	0.000	0.000	0.000
95	D	96	MET	0	-0.052	-0.029	15.075	0.035	0.035	0.000	0.000	0.000	0.000
96	D	97	ILE	0	-0.017	-0.010	20.272	-0.024	-0.024	0.000	0.000	0.000	0.000
97	D	98	LYS	1	0.807	0.897	20.152	-0.143	-0.143	0.000	0.000	0.000	0.000
98	D	99	VAL	0	-0.019	-0.015	21.443	-0.024	-0.024	0.000	0.000	0.000	0.000
99	D	100	GLU	-1	-0.838	-0.947	23.519	0.131	0.131	0.000	0.000	0.000	0.000
100	D	101	VAL	0	0.013	0.028	25.819	-0.010	-0.010	0.000	0.000	0.000	0.000
101	D	102	ILE	0	-0.039	-0.002	29.078	0.004	0.004	0.000	0.000	0.000	0.000
102	D	103	GLY	0	0.037	0.020	30.808	-0.005	-0.005	0.000	0.000	0.000	0.000
103	D	104	CYM	-1	-0.809	-0.739	32.720	0.054	0.054	0.000	0.000	0.000	0.000
104	D	105	SER	0	0.008	-0.008	33.612	0.002	0.002	0.000	0.000	0.000	0.000
105	D	106	ARG	1	0.904	0.917	35.826	-0.043	-0.043	0.000	0.000	0.000	0.000
106	D	107	SER	0	-0.109	-0.173	31.480	0.000	0.000	0.000	0.000	0.000	0.000
107	D	108	LEU	0	-0.006	-0.022	29.805	0.004	0.004	0.000	0.000	0.000	0.000
108	D	109	LEU	0	0.011	0.013	26.894	0.008	0.008	0.000	0.000	0.000	0.000
109	D	110	PRO	0	0.019	0.015	24.664	-0.007	-0.007	0.000	0.000	0.000	0.000
110	D	111	ASP	-1	-0.821	-0.909	27.859	0.085	0.085	0.000	0.000	0.000	0.000
111	D	112	PRO	0	-0.017	-0.004	27.629	0.008	0.008	0.000	0.000	0.000	0.000
112	D	113	VAL	0	-0.008	-0.007	28.345	0.006	0.006	0.000	0.000	0.000	0.000
113	D	114	GLU	-1	-0.771	-0.890	30.358	0.083	0.083	0.000	0.000	0.000	0.000
114	D	115	THR	0	-0.005	-0.014	24.535	0.002	0.002	0.000	0.000	0.000	0.000
115	D	116	LEU	0	-0.002	0.014	25.055	0.011	0.011	0.000	0.000	0.000	0.000
116	D	117	LYS	1	0.836	0.896	26.926	-0.073	-0.073	0.000	0.000	0.000	0.000
117	D	118	ALA	0	-0.019	-0.014	27.711	-0.002	-0.002	0.000	0.000	0.000	0.000
118	D	119	SER	0	-0.025	-0.032	23.286	0.007	0.007	0.000	0.000	0.000	0.000
119	D	120	GLU	-1	-0.943	-0.963	25.164	0.112	0.112	0.000	0.000	0.000	0.000
120	D	121	GLN	0	-0.053	-0.029	27.130	-0.006	-0.006	0.000	0.000	0.000	0.000
121	D	122	LEU	0	-0.016	-0.019	25.611	-0.003	-0.003	0.000	0.000	0.000	0.000
122	D	123	LEU	0	-0.007	-0.003	21.062	0.005	0.005	0.000	0.000	0.000	0.000
123	D	124	GLU	-1	-0.914	-0.933	25.075	0.084	0.084	0.000	0.000	0.000	0.000
124	D	125	GLU	-1	-0.847	-0.897	28.592	0.081	0.081	0.000	0.000	0.000	0.000
125	D	126	GLY	0	-0.009	-0.006	25.334	-0.004	-0.004	0.000	0.000	0.000	0.000
126	D	127	PHE	0	-0.075	-0.047	23.393	-0.007	-0.007	0.000	0.000	0.000	0.000
127	D	128	ILE	0	0.023	0.010	16.951	0.012	0.012	0.000	0.000	0.000	0.000
128	D	129	VAL	0	0.007	-0.005	19.501	-0.006	-0.006	0.000	0.000	0.000	0.000
129	D	130	LEU	0	0.020	-0.002	15.016	0.036	0.036	0.000	0.000	0.000	0.000
130	D	131	PRO	0	0.015	0.019	18.459	-0.023	-0.023	0.000	0.000	0.000	0.000
131	D	132	TYR	0	-0.006	-0.008	19.453	0.018	0.018	0.000	0.000	0.000	0.000
132	D	133	THR	0	-0.011	-0.015	19.680	-0.021	-0.021	0.000	0.000	0.000	0.000
133	D	134	SER	0	0.026	0.014	21.862	0.007	0.007	0.000	0.000	0.000	0.000
134	D	135	ASP	-1	-0.835	-0.925	21.097	0.138	0.138	0.000	0.000	0.000	0.000
135	D	136	ASP	-1	-0.853	-0.923	22.161	0.119	0.119	0.000	0.000	0.000	0.000
136	D	137	VAL	0	0.052	0.012	19.822	0.012	0.012	0.000	0.000	0.000	0.000
137	D	138	VAL	0	-0.002	0.009	21.247	0.012	0.012	0.000	0.000	0.000	0.000
138	D	139	LEU	0	-0.010	0.001	23.534	0.004	0.004	0.000	0.000	0.000	0.000
139	D	140	ALA	0	0.040	0.013	18.575	0.008	0.008	0.000	0.000	0.000	0.000
140	D	141	ARG	1	0.854	0.910	18.908	-0.139	-0.139	0.000	0.000	0.000	0.000
141	D	142	LYS	1	0.804	0.883	20.326	-0.131	-0.131	0.000	0.000	0.000	0.000
142	D	143	LEU	0	0.033	0.016	20.578	-0.004	-0.004	0.000	0.000	0.000	0.000
143	D	144	GLU	-1	-0.805	-0.912	15.321	0.306	0.306	0.000	0.000	0.000	0.000
144	D	145	GLU	-1	-0.846	-0.893	18.848	0.145	0.145	0.000	0.000	0.000	0.000
145	D	146	LEU	0	-0.026	0.004	21.856	-0.013	-0.013	0.000	0.000	0.000	0.000
146	D	147	GLY	0	-0.030	-0.009	19.846	-0.010	-0.010	0.000	0.000	0.000	0.000
147	D	148	VAL	0	-0.057	-0.016	17.253	0.003	0.003	0.000	0.000	0.000	0.000
148	D	149	HIS	0	0.024	0.004	15.310	0.024	0.024	0.000	0.000	0.000	0.000
149	D	150	ALA	0	-0.004	0.000	12.975	0.092	0.092	0.000	0.000	0.000	0.000
150	D	151	ILE	0	0.013	0.007	13.861	-0.080	-0.080	0.000	0.000	0.000	0.000
151	D	152	MET	0	-0.037	-0.014	14.675	0.074	0.074	0.000	0.000	0.000	0.000
152	D	153	PRO	0	0.017	0.021	15.495	-0.046	-0.046	0.000	0.000	0.000	0.000
153	D	154	GLY	0	0.020	0.006	17.989	0.014	0.014	0.000	0.000	0.000	0.000
154	D	155	ALA	0	-0.052	-0.016	19.579	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	156	SER	0	-0.013	-0.013	20.827	-0.012	-0.012	0.000	0.000	0.000	0.000
156	D	157	PRO	0	0.042	0.014	24.538	0.006	0.006	0.000	0.000	0.000	0.000
157	D	158	ILE	0	0.080	0.064	25.241	-0.005	-0.005	0.000	0.000	0.000	0.000
158	D	159	GLY	0	-0.034	-0.017	26.068	-0.008	-0.008	0.000	0.000	0.000	0.000
159	D	160	SER	0	-0.068	-0.050	27.196	-0.008	-0.008	0.000	0.000	0.000	0.000
160	D	161	GLY	0	0.009	0.002	25.532	-0.006	-0.006	0.000	0.000	0.000	0.000
161	D	162	GLN	0	-0.003	-0.002	25.834	-0.009	-0.009	0.000	0.000	0.000	0.000
162	D	163	GLY	0	-0.014	0.004	21.851	-0.008	-0.008	0.000	0.000	0.000	0.000
163	D	164	ILE	0	-0.042	-0.026	18.559	0.004	0.004	0.000	0.000	0.000	0.000
164	D	165	LEU	0	-0.005	-0.008	21.260	-0.011	-0.011	0.000	0.000	0.000	0.000
165	D	166	ASN	0	-0.043	-0.019	22.755	-0.012	-0.012	0.000	0.000	0.000	0.000
166	D	167	PRO	0	0.029	0.009	19.310	0.017	0.017	0.000	0.000	0.000	0.000
167	D	168	LEU	0	-0.002	0.017	18.768	0.013	0.013	0.000	0.000	0.000	0.000
168	D	169	ASN	0	-0.002	-0.014	19.867	0.003	0.003	0.000	0.000	0.000	0.000
169	D	170	LEU	0	0.006	0.002	14.840	0.013	0.013	0.000	0.000	0.000	0.000
170	D	171	SER	0	-0.025	-0.032	15.333	0.037	0.037	0.000	0.000	0.000	0.000
171	D	172	PHE	0	0.015	-0.006	15.517	0.014	0.014	0.000	0.000	0.000	0.000
172	D	173	ILE	0	-0.052	-0.018	15.239	0.007	0.007	0.000	0.000	0.000	0.000
173	D	174	ILE	0	-0.024	-0.019	11.008	0.032	0.032	0.000	0.000	0.000	0.000
174	D	175	GLU	-1	-0.908	-0.926	11.798	0.168	0.168	0.000	0.000	0.000	0.000
175	D	176	GLN	0	-0.094	-0.052	13.916	-0.034	-0.034	0.000	0.000	0.000	0.000
176	D	177	ALA	0	-0.036	-0.007	11.487	-0.013	-0.013	0.000	0.000	0.000	0.000
177	D	178	LYS	1	0.786	0.887	12.273	-0.280	-0.280	0.000	0.000	0.000	0.000
178	D	179	VAL	0	-0.039	-0.005	11.434	0.009	0.009	0.000	0.000	0.000	0.000
179	D	180	PRO	0	0.008	0.005	8.636	-0.009	-0.009	0.000	0.000	0.000	0.000
180	D	181	VAL	0	0.005	0.011	9.417	-0.197	-0.197	0.000	0.000	0.000	0.000
181	D	182	ILE	0	-0.037	-0.015	10.381	0.150	0.150	0.000	0.000	0.000	0.000
182	D	183	VAL	0	0.016	0.014	12.640	-0.084	-0.084	0.000	0.000	0.000	0.000
183	D	184	ASP	-1	-0.801	-0.892	15.539	0.184	0.184	0.000	0.000	0.000	0.000
184	D	185	ALA	0	0.032	-0.004	18.457	-0.025	-0.025	0.000	0.000	0.000	0.000
185	D	186	GLY	0	0.012	0.019	20.929	0.011	0.011	0.000	0.000	0.000	0.000
186	D	187	ILE	0	-0.038	-0.042	17.585	-0.017	-0.017	0.000	0.000	0.000	0.000
187	D	188	GLY	0	-0.007	0.006	21.443	-0.004	-0.004	0.000	0.000	0.000	0.000
188	D	189	SER	0	-0.085	-0.054	22.031	-0.015	-0.015	0.000	0.000	0.000	0.000
189	D	190	PRO	0	0.069	0.007	18.604	0.014	0.014	0.000	0.000	0.000	0.000
190	D	191	LYS	1	0.848	0.916	17.666	-0.025	-0.025	0.000	0.000	0.000	0.000
191	D	192	ASP	-1	-0.741	-0.841	18.129	0.044	0.044	0.000	0.000	0.000	0.000
192	D	193	ALA	0	0.031	0.012	14.826	0.029	0.029	0.000	0.000	0.000	0.000
193	D	194	ALA	0	0.018	0.013	13.507	0.032	0.032	0.000	0.000	0.000	0.000
194	D	195	TYR	0	0.018	-0.003	13.285	0.015	0.015	0.000	0.000	0.000	0.000
195	D	196	ALA	0	0.014	0.002	14.028	0.017	0.017	0.000	0.000	0.000	0.000
196	D	197	MET	0	-0.039	0.006	7.602	0.062	0.062	0.000	0.000	0.000	0.000
197	D	198	GLU	-1	-0.861	-0.891	9.480	-0.038	-0.038	0.000	0.000	0.000	0.000
198	D	199	LEU	0	-0.066	-0.043	11.805	-0.016	-0.016	0.000	0.000	0.000	0.000
199	D	200	GLY	0	0.045	0.014	8.809	-0.033	-0.033	0.000	0.000	0.000	0.000
200	D	201	ALA	0	-0.043	-0.004	7.878	0.254	0.254	0.000	0.000	0.000	0.000
201	D	202	ASP	-1	-0.806	-0.901	5.318	3.286	3.347	-0.001	-0.001	-0.059	0.000
202	D	203	GLY	0	0.020	-0.016	7.132	0.161	0.161	0.000	0.000	0.000	0.000
203	D	204	VAL	0	-0.023	-0.008	9.982	-0.090	-0.090	0.000	0.000	0.000	0.000
204	D	205	LEU	0	0.010	0.023	13.736	-0.034	-0.034	0.000	0.000	0.000	0.000
205	D	206	LEU	0	0.025	0.009	16.677	-0.021	-0.021	0.000	0.000	0.000	0.000
206	D	207	ASN	0	0.037	-0.002	19.844	-0.017	-0.017	0.000	0.000	0.000	0.000
207	D	208	THR	0	0.045	0.011	23.328	-0.011	-0.011	0.000	0.000	0.000	0.000
208	D	209	ALA	0	-0.006	0.011	22.371	-0.010	-0.010	0.000	0.000	0.000	0.000
209	D	210	VAL	0	0.004	0.003	20.777	-0.009	-0.009	0.000	0.000	0.000	0.000
210	D	211	SER	0	-0.043	-0.048	24.078	-0.005	-0.005	0.000	0.000	0.000	0.000
211	D	212	GLY	0	0.016	0.007	27.107	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	213	ALA	0	-0.021	0.006	26.927	0.000	0.000	0.000	0.000	0.000	0.000
213	D	214	ASP	-1	-0.899	-0.959	28.931	-0.019	-0.019	0.000	0.000	0.000	0.000
214	D	215	ASP	-1	-0.842	-0.906	28.264	-0.063	-0.063	0.000	0.000	0.000	0.000
215	D	216	PRO	0	0.002	0.000	26.183	-0.005	-0.005	0.000	0.000	0.000	0.000
216	D	217	VAL	0	0.010	0.025	24.497	-0.003	-0.003	0.000	0.000	0.000	0.000
217	D	218	LYS	1	0.843	0.890	23.566	0.054	0.054	0.000	0.000	0.000	0.000
218	D	219	MET	0	0.008	0.016	22.703	-0.013	-0.013	0.000	0.000	0.000	0.000
219	D	220	ALA	0	0.013	0.005	20.393	0.000	0.000	0.000	0.000	0.000	0.000
220	D	221	ARG	1	0.968	0.988	18.761	0.114	0.114	0.000	0.000	0.000	0.000
221	D	222	ALA	0	-0.021	-0.011	18.375	-0.027	-0.027	0.000	0.000	0.000	0.000
222	D	223	MET	0	-0.025	-0.011	17.324	-0.008	-0.008	0.000	0.000	0.000	0.000
223	D	224	LYS	1	0.771	0.879	13.269	0.460	0.460	0.000	0.000	0.000	0.000
224	D	225	LEU	0	0.009	0.006	13.216	-0.033	-0.033	0.000	0.000	0.000	0.000
225	D	226	ALA	0	-0.048	-0.015	13.881	-0.038	-0.038	0.000	0.000	0.000	0.000
226	D	227	VAL	0	0.016	0.000	9.692	0.009	0.009	0.000	0.000	0.000	0.000
227	D	228	GLU	-1	-0.826	-0.902	9.078	-0.588	-0.588	0.000	0.000	0.000	0.000
228	D	229	ALA	0	-0.008	-0.009	9.391	-0.109	-0.109	0.000	0.000	0.000	0.000
229	D	230	GLY	0	0.023	0.007	11.421	-0.015	-0.015	0.000	0.000	0.000	0.000
230	D	231	ARG	1	0.808	0.897	3.091	-0.972	-0.154	0.131	-0.298	-0.651	0.000
231	D	232	LEU	0	0.000	-0.014	7.010	-0.150	-0.150	0.000	0.000	0.000	0.000
232	D	233	SER	0	-0.076	-0.056	8.547	0.064	0.064	0.000	0.000	0.000	0.000
233	D	234	TYR	0	-0.026	0.007	6.130	0.068	0.068	0.000	0.000	0.000	0.000
234	D	235	GLU	-1	-0.860	-0.927	2.536	-7.487	-5.159	1.692	-1.915	-2.104	-0.022
235	D	236	ALA	0	-0.059	-0.022	7.243	0.121	0.121	0.000	0.000	0.000	0.000
236	D	237	GLY	0	-0.025	0.001	10.626	0.065	0.065	0.000	0.000	0.000	0.000
237	D	238	ARG	1	0.792	0.894	12.476	0.065	0.065	0.000	0.000	0.000	0.000
238	D	239	ILE	0	0.017	0.004	15.215	0.026	0.026	0.000	0.000	0.000	0.000
239	D	240	PRO	0	0.038	0.020	18.912	0.007	0.007	0.000	0.000	0.000	0.000
240	D	241	LEU	0	0.017	0.004	20.713	-0.006	-0.006	0.000	0.000	0.000	0.000
241	D	242	LYS	1	0.893	0.956	23.746	0.022	0.022	0.000	0.000	0.000	0.000
242	D	243	GLN	0	0.088	0.051	26.936	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	244	TYR	0	-0.005	-0.034	29.526	-0.005	-0.005	0.000	0.000	0.000	0.000
244	D	245	GLY	0	0.005	0.008	33.185	0.000	0.000	0.000	0.000	0.000	0.000
245	D	246	THR	0	0.006	0.017	35.106	0.001	0.001	0.000	0.000	0.000	0.000
246	D	247	ALA	0	0.042	0.002	36.047	0.002	0.002	0.000	0.000	0.000	0.000
247	D	248	SER	0	-0.037	-0.015	33.953	0.002	0.002	0.000	0.000	0.000	0.000
248	D	249	SER	0	-0.049	-0.027	31.250	0.001	0.001	0.000	0.000	0.000	0.000
249	D	250	PRO	0	0.004	0.024	32.999	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:SER)