FMO DATABASE

FMODB ID: 94422

Calculation Name: 4WU0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q97M41

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	360
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6541063.280584
FMO2-HF: Nuclear repulsion	6396988.382226
FMO2-HF: Total energy	-144074.898358
FMO2-MP2: Total energy	-144501.716744

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-10.736	-5.667	4.805	-3.169	-6.705	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.018

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	4	TYR	0	0.112	0.037	2.152	-7.956	-4.428	4.323	-2.590	-5.261	-0.019
4	A	5	SER	0	-0.009	-0.031	4.335	1.030	1.205	0.000	-0.014	-0.161	0.000
5	A	6	LYS	1	0.954	0.976	6.363	-1.236	-1.236	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.012	0.025	2.973	-1.706	-0.340	0.482	-0.565	-1.283	0.006
7	A	8	MET	0	0.028	0.026	6.089	0.199	0.199	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.013	0.009	8.611	0.171	0.171	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.771	-0.864	9.089	1.154	1.154	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.014	-0.014	9.043	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.021	-0.015	11.617	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.039	-0.019	14.160	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.010	-0.005	13.616	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.804	0.907	11.727	0.191	0.191	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.060	-0.019	16.880	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.008	0.002	16.535	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.000	0.001	19.660	0.030	0.030	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.023	-0.021	19.020	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	20	THR	0	0.002	-0.012	23.501	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.772	-0.836	27.082	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	22	HIS	1	0.829	0.914	27.265	0.167	0.167	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.032	0.007	29.099	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.008	-0.012	27.441	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.064	0.029	24.972	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.813	-0.917	22.233	-0.248	-0.248	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.079	-0.064	21.380	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.064	0.029	21.697	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.009	0.013	19.361	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.010	-0.009	16.205	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.037	-0.023	17.090	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.852	-0.934	18.806	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.017	-0.011	15.259	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.019	-0.021	14.359	0.021	0.021	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.014	0.007	15.467	0.090	0.090	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.797	0.900	14.401	0.161	0.161	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.002	0.001	10.592	0.068	0.068	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.090	-0.039	13.057	0.166	0.166	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.782	-0.844	16.143	0.084	0.084	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.014	-0.027	7.252	0.305	0.305	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.068	-0.070	10.798	0.131	0.131	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.857	0.932	13.376	-0.383	-0.383	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.855	-0.923	14.372	0.746	0.746	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.891	0.909	16.678	-0.312	-0.312	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.851	0.936	11.871	-1.016	-1.016	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.063	-0.068	11.089	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.004	0.011	17.012	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.781	-0.886	20.484	0.221	0.221	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.022	0.011	18.528	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.004	0.008	18.608	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.003	0.004	21.829	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.922	0.975	21.643	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.070	-0.047	22.157	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.003	-0.004	24.900	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.824	-0.898	27.380	0.060	0.060	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.086	-0.026	28.040	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.037	-0.025	26.710	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.014	0.007	30.712	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.042	0.028	33.375	0.018	0.018	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.884	-0.961	36.361	0.052	0.052	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.885	-0.927	37.997	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.008	-0.009	37.038	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.080	-0.047	37.487	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.019	-0.015	33.176	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.030	-0.018	34.359	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.003	-0.010	34.001	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.059	-0.040	34.885	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.970	0.989	36.489	0.068	0.068	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.029	0.031	39.744	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.899	-0.971	40.732	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.945	-0.967	38.433	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.028	-0.015	39.999	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.058	0.034	33.618	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.046	0.025	33.033	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.840	-0.924	30.499	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.064	-0.034	30.480	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.023	0.019	32.256	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.033	0.031	24.376	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.021	-0.022	26.402	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.047	0.015	27.767	0.017	0.017	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.802	0.897	24.996	0.237	0.237	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.054	0.032	21.751	0.020	0.020	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.026	-0.006	25.107	0.027	0.027	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.012	0.002	28.090	0.018	0.018	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.004	-0.001	22.344	0.018	0.018	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.030	0.014	24.645	0.025	0.025	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.016	0.002	26.930	0.019	0.019	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.788	0.871	27.591	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.865	-0.897	24.015	0.186	0.186	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.065	-0.059	26.907	0.015	0.015	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.004	0.011	29.343	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.888	0.944	31.580	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.797	-0.923	33.759	0.016	0.016	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.807	0.914	32.264	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.040	0.006	29.203	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.943	0.988	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.900	0.949	35.716	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.041	0.030	33.992	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.057	-0.030	31.261	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.029	-0.008	35.128	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.029	-0.016	38.015	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.008	0.007	32.468	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.816	0.888	36.727	0.052	0.052	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.864	0.925	38.281	0.039	0.039	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.000	0.005	36.880	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.020	-0.024	35.964	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.852	-0.888	40.392	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.052	-0.033	43.889	0.002	0.002	0.000	0.000	0.000	0.000
108	A	109	HIS	0	-0.024	0.002	38.226	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.007	0.012	42.352	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.825	0.868	41.696	0.086	0.086	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.008	0.002	42.356	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.885	0.920	45.070	0.115	0.115	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.846	-0.901	44.327	-0.120	-0.120	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.020	-0.017	44.035	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.016	0.018	38.322	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.006	0.000	36.684	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.015	0.013	38.869	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.034	0.030	32.153	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.822	0.876	33.528	0.168	0.168	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.047	0.028	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.062	-0.027	38.698	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.063	-0.034	36.179	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.047	0.028	41.624	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.037	0.004	44.362	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.004	0.013	39.549	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.013	0.000	36.274	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	TRP	0	0.004	-0.012	32.729	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.028	0.007	30.178	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.808	-0.922	28.636	-0.294	-0.294	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.030	0.003	29.400	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.055	-0.019	31.017	0.013	0.013	0.000	0.000	0.000	0.000
132	A	133	TYR	0	0.019	0.003	22.286	0.010	0.010	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.046	-0.011	26.071	0.014	0.014	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.047	0.025	29.485	0.017	0.017	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.017	0.015	32.771	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.030	0.003	26.633	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.007	0.005	29.552	0.010	0.010	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.062	-0.058	30.392	0.013	0.013	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.027	0.006	30.950	0.012	0.012	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.882	0.935	24.642	0.171	0.171	0.000	0.000	0.000	0.000
141	A	142	TYR	0	0.035	0.026	30.481	0.018	0.018	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.023	-0.013	33.390	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.801	0.917	30.948	0.047	0.047	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.805	-0.877	31.748	0.014	0.014	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.071	-0.047	33.305	0.010	0.010	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.021	0.013	37.325	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.920	-0.957	39.186	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.837	-0.949	37.068	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.865	0.922	40.323	0.055	0.055	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.728	-0.842	39.616	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.005	-0.014	33.732	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.812	-0.878	38.236	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.789	-0.834	40.439	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.029	0.016	34.052	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.051	-0.067	35.370	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.016	-0.008	37.053	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.018	0.001	36.980	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.004	0.005	30.200	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.006	-0.002	35.424	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.017	-0.001	38.172	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.014	-0.020	34.338	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.918	-0.972	34.760	-0.203	-0.203	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.796	0.868	36.634	0.129	0.129	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.052	-0.030	39.989	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.020	0.004	35.079	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.839	0.958	35.802	0.180	0.180	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.739	-0.838	36.212	-0.220	-0.220	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.052	-0.046	37.261	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.916	0.983	36.792	0.250	0.250	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.042	-0.065	33.521	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.025	-0.013	33.360	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.008	0.005	29.176	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.014	-0.024	31.631	0.021	0.021	0.000	0.000	0.000	0.000
174	A	175	TYR	0	0.012	0.005	32.173	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.023	-0.001	31.074	0.002	0.002	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.012	-0.001	33.085	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.026	0.018	36.332	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.719	-0.831	39.855	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.796	-0.882	43.012	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.132	-0.092	45.489	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.818	0.889	46.344	0.132	0.132	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.039	-0.022	47.125	0.003	0.003	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.816	-0.910	42.072	-0.149	-0.149	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.021	-0.008	44.676	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	TRP	0	-0.060	-0.022	39.834	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.060	-0.031	41.593	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.035	0.022	43.060	0.012	0.012	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.073	0.026	44.833	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.978	-0.978	47.288	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.006	-0.011	43.001	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.032	0.017	43.978	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.078	-0.021	38.442	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.026	0.019	35.538	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.002	0.002	37.393	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	HIS	0	-0.013	-0.008	32.849	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	PHE	0	-0.006	0.003	30.765	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	TRP	0	-0.023	-0.014	26.237	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.059	0.014	24.581	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.833	0.890	22.262	0.445	0.445	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.014	0.017	24.427	0.011	0.011	0.000	0.000	0.000	0.000
201	A	202	MET	0	0.052	0.032	26.408	0.027	0.027	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.020	0.006	22.897	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	TRP	0	0.025	-0.009	22.841	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.010	0.008	25.422	0.019	0.019	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.019	-0.002	22.924	0.021	0.021	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.037	-0.002	18.990	0.021	0.021	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.009	0.012	23.484	0.029	0.029	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.017	0.027	26.887	0.029	0.029	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.006	0.005	23.025	0.027	0.027	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.796	-0.892	22.622	-0.267	-0.267	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.012	-0.036	25.366	0.035	0.035	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.036	-0.016	27.907	0.024	0.024	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.879	-0.932	22.982	-0.158	-0.158	0.000	0.000	0.000	0.000
214	A	215	VAL	0	-0.059	-0.041	27.224	0.022	0.022	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.010	0.020	29.997	0.013	0.013	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.031	0.018	32.568	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.890	0.933	29.252	0.071	0.071	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.000	0.003	34.418	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	HIS	0	-0.024	-0.011	36.362	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.864	0.929	37.978	0.081	0.081	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.789	-0.874	37.914	-0.108	-0.108	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.935	0.980	29.174	0.106	0.106	0.000	0.000	0.000	0.000
223	A	224	ASN	0	0.017	-0.008	33.421	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.007	0.015	34.432	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.044	0.019	31.806	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.019	0.016	29.122	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.944	0.981	30.243	0.145	0.145	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.021	0.022	31.664	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.049	0.030	24.793	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	231	ASN	0	-0.038	-0.048	27.682	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.042	-0.015	28.782	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	233	CYS	0	-0.019	-0.008	28.189	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.026	0.016	23.731	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.037	-0.030	26.023	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.042	-0.015	28.377	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	237	LEU	0	0.041	0.005	24.223	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.021	-0.008	21.712	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.832	0.927	25.169	0.284	0.284	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.021	-0.010	26.402	0.012	0.012	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.094	-0.025	19.016	0.036	0.036	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.769	-0.845	21.092	-0.671	-0.671	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.010	-0.019	21.304	-0.085	-0.085	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.022	-0.009	20.905	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.008	-0.024	17.130	-0.073	-0.073	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.818	0.935	16.295	0.629	0.629	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.001	0.012	15.155	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	248	TRP	0	0.003	-0.021	18.340	0.065	0.065	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.020	-0.026	21.054	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	250	GLN	0	0.011	-0.010	23.776	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.002	-0.001	25.287	0.028	0.028	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.011	-0.011	24.808	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.870	-0.945	27.653	-0.340	-0.340	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.820	-0.892	29.790	-0.276	-0.276	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.011	0.006	27.402	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.946	-0.962	27.915	-0.360	-0.360	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.794	0.902	30.469	0.298	0.298	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.966	0.954	30.240	0.306	0.306	0.000	0.000	0.000	0.000
258	A	259	GLY	0	0.024	0.012	29.542	0.020	0.020	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.010	-0.027	26.939	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	261	TYR	0	-0.006	-0.013	21.955	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.020	0.027	18.562	0.027	0.027	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.720	-0.821	19.790	-0.687	-0.687	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.044	0.030	15.374	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.074	-0.048	16.790	-0.039	-0.039	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.033	0.001	18.746	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.009	-0.010	17.129	0.014	0.014	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.004	-0.022	14.564	-0.113	-0.113	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.074	-0.012	15.913	0.026	0.026	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.001	0.011	18.900	0.050	0.050	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.020	0.008	13.622	0.036	0.036	0.000	0.000	0.000	0.000
271	A	272	TYR	0	-0.045	-0.045	15.994	0.037	0.037	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.008	0.005	16.937	0.070	0.070	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.021	-0.007	18.019	0.059	0.059	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.008	-0.010	12.708	0.051	0.051	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.817	0.907	16.702	0.343	0.343	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.003	-0.012	18.944	0.062	0.062	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.040	-0.021	18.600	0.044	0.044	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.785	0.866	16.573	0.275	0.275	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.065	-0.038	19.562	0.050	0.050	0.000	0.000	0.000	0.000
280	A	281	GLY	0	0.001	0.013	22.852	0.025	0.025	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.073	-0.035	24.528	0.017	0.017	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.012	0.017	21.834	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.036	0.019	23.894	0.013	0.013	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.797	-0.906	21.323	-0.194	-0.194	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.036	-0.017	20.681	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.022	0.008	20.644	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.887	0.940	16.320	0.140	0.140	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.794	-0.887	14.686	-0.683	-0.683	0.000	0.000	0.000	0.000
289	A	290	THR	0	0.029	0.019	15.634	-0.096	-0.096	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.014	0.011	15.783	-0.098	-0.098	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.816	0.879	11.295	0.457	0.457	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.954	-0.987	11.538	-1.232	-1.232	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.061	0.032	13.694	-0.167	-0.167	0.000	0.000	0.000	0.000
294	A	295	TYR	0	-0.018	-0.029	6.892	-0.416	-0.416	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.922	0.953	8.177	1.322	1.322	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.064	0.043	10.276	-0.259	-0.259	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.030	-0.015	11.020	0.062	0.062	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.068	-0.034	5.340	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.025	-0.020	8.492	-0.310	-0.310	0.000	0.000	0.000	0.000
300	A	301	GLU	-1	-0.901	-0.943	10.500	-1.035	-1.035	0.000	0.000	0.000	0.000
301	A	302	PHE	0	-0.027	-0.015	11.694	0.210	0.210	0.000	0.000	0.000	0.000
302	A	303	ILE	0	-0.040	0.004	6.027	0.225	0.225	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.020	-0.003	9.052	-0.051	-0.051	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.917	-0.952	5.472	-0.967	-0.967	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.075	-0.070	7.709	0.120	0.120	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.948	0.953	9.645	0.436	0.436	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.818	-0.878	11.226	0.353	0.353	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.012	0.015	7.416	0.328	0.328	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.077	-0.022	6.471	0.697	0.697	0.000	0.000	0.000	0.000
310	A	311	ILE	0	-0.006	-0.013	5.312	-0.542	-0.542	0.000	0.000	0.000	0.000
311	A	312	ASN	0	0.011	0.005	8.430	0.365	0.365	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.028	0.025	10.641	-0.327	-0.327	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.082	-0.070	12.508	0.417	0.417	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.993	0.986	15.285	0.762	0.762	0.000	0.000	0.000	0.000
315	A	316	ILE	0	0.018	0.023	16.131	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	317	CYS	0	-0.009	0.043	19.725	0.064	0.064	0.000	0.000	0.000	0.000
317	A	318	TYR	0	0.014	0.005	23.480	0.009	0.009	0.000	0.000	0.000	0.000
318	A	319	VAL	0	-0.054	-0.045	24.780	0.014	0.014	0.000	0.000	0.000	0.000
319	A	320	ALA	0	0.061	0.026	27.857	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	321	GLY	0	-0.062	-0.043	30.267	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.018	0.028	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.087	0.057	36.940	0.008	0.008	0.000	0.000	0.000	0.000
323	A	324	GLY	0	-0.005	-0.002	39.151	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	325	LYS	1	0.855	0.901	38.281	0.154	0.154	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.838	-0.912	38.087	-0.155	-0.155	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.847	0.935	40.537	0.127	0.127	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.876	0.951	34.014	0.202	0.202	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.734	-0.861	38.545	-0.205	-0.205	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.027	0.005	35.660	0.002	0.002	0.000	0.000	0.000	0.000
330	A	331	SER	0	-0.026	-0.037	36.169	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.023	0.000	31.031	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.027	-0.023	33.151	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	334	TYR	0	-0.032	-0.032	32.633	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	335	TYR	0	-0.010	-0.016	29.940	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.053	-0.020	28.272	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	337	SER	0	-0.100	-0.046	29.680	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.802	-0.865	28.679	-0.256	-0.256	0.000	0.000	0.000	0.000
338	A	339	PRO	0	-0.027	-0.012	26.245	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	340	ILE	0	-0.015	0.015	21.010	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.017	-0.021	20.903	0.018	0.018	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.005	-0.003	16.238	-0.066	-0.066	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.060	-0.046	14.326	-0.048	-0.048	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.717	-0.834	16.715	-0.282	-0.282	0.000	0.000	0.000	0.000
344	A	345	PRO	0	0.062	0.014	18.163	-0.083	-0.083	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.790	0.875	18.799	0.293	0.293	0.000	0.000	0.000	0.000
346	A	347	GLY	0	-0.006	-0.011	17.193	-0.021	-0.021	0.000	0.000	0.000	0.000
347	A	348	LEU	0	-0.020	-0.010	13.287	-0.114	-0.114	0.000	0.000	0.000	0.000
348	A	349	GLY	0	0.034	0.026	13.854	-0.071	-0.071	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.019	0.000	15.207	-0.035	-0.035	0.000	0.000	0.000	0.000
350	A	351	PHE	0	0.054	0.037	7.115	0.012	0.012	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.038	0.000	10.161	-0.235	-0.235	0.000	0.000	0.000	0.000
352	A	353	LEU	0	0.011	0.006	11.628	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.011	0.004	12.422	0.052	0.052	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.008	-0.013	7.646	-0.307	-0.307	0.000	0.000	0.000	0.000
355	A	356	TYR	0	-0.027	-0.023	9.446	0.057	0.057	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.785	-0.858	11.590	-0.187	-0.187	0.000	0.000	0.000	0.000
357	A	358	TYR	0	0.000	0.009	5.485	0.248	0.248	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.826	-0.910	6.155	-1.277	-1.277	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.082	-0.036	8.480	0.360	0.360	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.086	-0.026	10.200	0.203	0.203	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:2:GLN)