FMO DATABASE

FMODB ID: 7G37K

Calculation Name: 2WRZ-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WRZ

Chain ID: A

ChEMBL ID:

UniProt ID: P02924

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3986579.925484
FMO2-HF: Nuclear repulsion	3872933.537323
FMO2-HF: Total energy	-113646.388161
FMO2-MP2: Total energy	-113977.34536

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:1:GLU )

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
40.293	41.617	-0.009	-0.659	-0.656	0.001

Interaction energy analysis for fragmet #1(A:1:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.968 / q_NPA : -1.000

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	3	LEU	0	0.016	0.022	3.819	-3.726	-2.402	-0.009	-0.659	-0.656	0.001
4	A	4	LYS	1	0.944	0.984	6.311	-29.975	-29.975	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.003	-0.015	9.091	-0.718	-0.718	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.025	0.009	12.663	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.002	-0.002	15.761	-0.328	-0.328	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.029	-0.014	18.921	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.069	0.035	21.917	-0.301	-0.301	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.001	0.019	25.486	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.011	-0.012	28.596	-0.270	-0.270	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.009	0.006	26.661	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.896	-0.940	28.532	9.764	9.764	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.923	-0.946	31.694	8.417	8.417	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.048	0.014	30.771	0.410	0.410	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.043	0.016	30.315	0.347	0.347	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.024	0.006	27.695	0.368	0.368	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.044	-0.037	26.165	0.837	0.837	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.042	-0.012	25.602	0.466	0.466	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.042	-0.044	24.655	0.610	0.610	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.020	-0.018	21.625	0.529	0.529	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.953	0.992	20.804	-10.719	-10.719	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.014	-0.032	21.313	0.578	0.578	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.055	0.049	18.688	0.309	0.309	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.870	-0.944	16.700	17.339	17.339	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.808	0.905	16.667	-11.854	-11.854	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.069	0.039	17.793	0.310	0.310	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.024	0.011	13.761	0.623	0.623	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.885	0.930	13.154	-15.216	-15.216	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.869	-0.902	14.382	16.421	16.421	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.055	-0.028	14.004	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.034	0.004	10.196	1.067	1.067	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.065	-0.036	8.824	1.768	1.768	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.894	-0.949	8.488	26.467	26.467	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.045	0.016	10.638	-0.517	-0.517	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.029	-0.018	11.030	-0.214	-0.214	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.884	0.957	15.059	-16.966	-16.966	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.006	-0.003	17.130	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.014	0.011	20.979	-0.244	-0.244	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.047	-0.033	23.345	0.095	0.095	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.037	0.012	26.148	-0.217	-0.217	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.825	-0.912	29.186	9.145	9.145	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	-0.003	28.708	0.349	0.349	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.946	-0.962	27.951	9.473	9.473	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.960	0.967	25.815	-9.669	-9.669	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.021	-0.018	24.098	0.540	0.540	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.040	-0.030	23.043	0.507	0.507	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.041	0.017	22.230	0.427	0.427	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.018	0.012	19.928	0.603	0.603	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.001	0.003	18.067	0.781	0.781	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.763	-0.853	17.182	13.048	13.048	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.047	-0.023	16.669	0.907	0.907	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.011	-0.012	13.952	1.060	1.060	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.034	0.015	12.414	1.282	1.282	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.050	-0.014	12.026	1.040	1.040	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.068	-0.035	10.760	0.980	0.980	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.017	0.003	7.842	2.071	2.071	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.059	-0.026	8.096	1.612	1.612	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.981	0.981	6.208	-30.003	-30.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.042	0.006	11.306	-1.014	-1.014	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.049	-0.026	14.516	0.531	0.531	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.037	0.034	17.220	-0.500	-0.500	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.031	-0.021	20.510	0.090	0.090	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.064	0.053	23.355	-0.297	-0.297	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.044	-0.045	26.899	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.046	0.025	27.979	-0.246	-0.246	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.811	-0.927	30.859	7.992	7.992	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.051	0.041	31.502	0.241	0.241	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.854	0.931	32.353	-7.751	-7.751	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.008	0.009	28.895	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.020	28.584	0.280	0.280	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.001	-0.024	27.859	0.288	0.288	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.015	0.006	27.980	0.194	0.194	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.017	0.018	23.200	0.333	0.333	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.000	-0.002	23.292	0.436	0.436	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.038	-0.025	23.583	0.338	0.338	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.850	0.924	20.891	-11.578	-11.578	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.048	0.017	19.117	0.414	0.414	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.954	0.982	18.700	-10.724	-10.724	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.054	-0.019	19.917	0.239	0.239	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.088	-0.069	15.735	0.202	0.202	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.977	-0.972	14.824	17.109	17.109	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.068	-0.014	13.660	1.065	1.065	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.910	0.963	15.583	-16.114	-16.114	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.010	0.005	17.624	0.229	0.229	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.016	0.004	20.174	-0.355	-0.355	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.024	-0.002	22.562	0.168	0.168	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.025	-0.004	25.037	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.793	-0.868	26.922	9.982	9.982	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.058	-0.044	29.816	-0.529	-0.529	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.016	-0.008	30.040	0.102	0.102	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.034	0.015	25.207	-0.193	-0.193	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.011	0.005	31.226	-0.208	-0.208	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.038	0.012	33.495	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.033	0.001	35.192	-0.103	-0.103	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.887	0.934	37.592	-7.342	-7.342	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.044	0.028	38.495	-0.170	-0.170	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.868	0.944	38.317	-7.053	-7.053	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.082	0.036	35.467	0.148	0.148	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.080	-0.030	29.368	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.893	-0.950	31.412	8.582	8.582	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.068	-0.046	28.300	0.095	0.095	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.027	0.000	24.706	0.312	0.312	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.024	0.028	23.476	-0.276	-0.276	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.022	-0.008	25.952	0.196	0.196	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.018	-0.016	24.636	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.019	-0.001	27.907	0.064	0.064	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.766	-0.879	30.987	8.640	8.640	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.036	-0.011	34.303	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.000	-0.014	36.856	-0.142	-0.142	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.019	-0.005	39.725	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.905	0.958	38.805	-7.450	-7.450	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.037	0.030	38.395	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.032	0.010	41.176	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.905	-0.964	44.160	6.726	6.726	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.818	0.910	40.659	-7.461	-7.461	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.016	-0.003	44.722	-0.182	-0.182	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.016	0.010	46.818	-0.126	-0.126	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.025	-0.031	45.965	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.839	-0.923	46.014	6.603	6.603	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.044	-0.012	49.408	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.052	0.018	52.333	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.932	0.977	48.507	-6.509	-6.509	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.791	-0.891	52.787	5.725	5.725	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.005	-0.001	54.535	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.029	-0.021	56.909	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.822	0.927	52.944	-5.961	-5.961	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.766	0.881	55.580	-5.608	-5.608	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.001	0.019	60.507	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.076	-0.039	58.900	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.820	-0.903	63.851	4.626	4.626	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.042	0.008	62.114	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.906	0.948	64.640	-4.500	-4.500	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.864	-0.919	67.443	4.540	4.540	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.020	-0.022	62.149	0.049	0.049	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.010	-0.005	61.725	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.009	0.009	55.331	0.073	0.073	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.000	0.022	56.774	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.019	-0.018	53.338	0.111	0.111	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.012	0.012	52.369	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.061	-0.038	50.734	0.146	0.146	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.133	0.058	47.513	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.010	-0.009	47.515	0.244	0.244	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.905	-0.950	47.486	6.254	6.254	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.001	0.007	42.778	0.179	0.179	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.852	-0.976	40.984	7.029	7.029	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.011	-0.011	39.101	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.073	0.035	41.388	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.853	0.968	43.568	-6.789	-6.789	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.922	0.959	40.699	-7.268	-7.268	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.893	0.951	38.550	-7.609	-7.609	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.007	-0.006	44.666	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.040	-0.018	47.677	-0.151	-0.151	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.045	0.027	45.957	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.026	-0.014	47.010	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.013	-0.029	48.864	-0.154	-0.154	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.929	-0.955	49.374	5.994	5.994	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.002	-0.002	48.419	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.033	-0.010	50.516	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.915	0.957	53.720	-5.760	-5.760	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.040	-0.010	52.149	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.054	-0.019	53.292	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.002	0.003	55.019	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.051	-0.014	57.511	-0.107	-0.107	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.035	0.015	59.207	0.034	0.034	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.823	-0.911	59.662	5.018	5.018	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.883	0.920	60.646	-4.745	-4.745	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.092	-0.057	62.698	-0.076	-0.076	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.011	0.002	56.259	0.068	0.068	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.023	-0.017	59.573	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.024	0.000	55.096	0.135	0.135	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.033	-0.014	56.392	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.025	0.000	54.266	0.103	0.103	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.011	-0.003	50.776	-0.149	-0.149	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.910	0.939	52.636	-5.284	-5.284	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.003	-0.021	49.837	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.904	-0.960	45.518	6.392	6.392	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.824	-0.865	47.718	6.159	6.159	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.013	-0.002	49.061	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.009	-0.024	51.629	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.087	0.065	52.942	-0.114	-0.114	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.016	0.009	51.747	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.046	-0.010	53.795	-0.101	-0.101	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.905	-0.953	56.788	5.193	5.193	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.057	-0.030	56.000	-0.103	-0.103	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.051	0.002	57.090	-0.078	-0.078	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.027	0.000	58.823	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.096	-0.036	61.016	-0.096	-0.096	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.033	-0.006	59.295	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.034	-0.019	61.678	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.027	-0.002	64.565	-0.078	-0.078	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.092	-0.033	65.805	-0.088	-0.088	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.817	0.903	64.667	-4.806	-4.806	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.056	0.035	67.192	0.046	0.046	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.870	-0.936	68.474	4.572	4.572	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.052	-0.006	63.628	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.913	0.949	66.983	-4.534	-4.534	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.795	0.904	62.382	-4.847	-4.847	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.044	0.027	59.414	0.031	0.031	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.001	-0.002	55.377	0.071	0.071	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.015	-0.009	53.018	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.011	-0.005	50.026	0.119	0.119	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.045	0.004	49.495	-0.098	-0.098	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.008	0.004	41.816	0.092	0.092	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.072	0.050	43.164	0.065	0.065	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.667	-0.833	44.117	6.896	6.896	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.013	0.009	45.696	-0.116	-0.116	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.023	-0.021	47.439	-0.185	-0.185	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.002	0.000	49.064	-0.162	-0.162	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.021	0.006	48.246	-0.163	-0.163	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.008	0.014	51.829	-0.123	-0.123	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.045	0.008	53.631	-0.133	-0.133	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.046	-0.018	53.673	-0.130	-0.130	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.710	0.822	53.231	-5.827	-5.827	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.025	0.018	57.514	-0.103	-0.103	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.070	-0.053	59.259	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.785	-0.865	57.985	5.381	5.381	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.027	-0.004	61.950	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.055	-0.024	64.026	-0.158	-0.158	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.030	-0.006	65.595	-0.062	-0.062	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.021	-0.011	62.927	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.932	0.962	63.225	-4.668	-4.668	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.083	0.031	58.547	0.028	0.028	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.002	-0.006	59.272	0.066	0.066	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.903	-0.948	61.228	4.902	4.902	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.000	0.006	56.867	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.022	-0.001	53.209	0.069	0.069	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.047	0.030	52.558	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.031	-0.013	46.362	0.036	0.036	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.024	0.018	46.022	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.041	-0.019	40.736	0.067	0.067	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.039	-0.060	37.268	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.018	0.012	38.977	0.133	0.133	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.037	-0.003	39.487	0.032	0.032	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.882	-0.949	41.392	6.776	6.776	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.020	-0.007	43.073	-0.128	-0.128	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.065	0.037	41.278	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.038	0.026	44.477	-0.114	-0.114	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.753	-0.855	47.243	5.809	5.809	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.024	-0.016	45.684	-0.166	-0.166	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.033	-0.039	46.747	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.817	0.937	49.267	-5.982	-5.982	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.011	0.024	52.902	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.016	-0.009	55.824	0.047	0.047	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.004	0.000	55.223	0.102	0.102	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.027	-0.041	53.767	-0.109	-0.109	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.047	0.012	55.727	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.031	-0.011	46.578	0.030	0.030	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.004	-0.002	50.058	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.039	0.001	47.637	0.053	0.053	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.090	-0.059	43.336	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.003	0.020	41.321	0.083	0.083	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.043	0.012	37.428	0.029	0.029	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.004	0.008	33.857	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.014	0.010	32.045	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.015	0.013	29.273	0.305	0.305	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.841	-0.948	26.924	10.657	10.657	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.015	0.004	25.868	0.545	0.545	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.061	-0.039	26.063	0.231	0.231	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.024	0.020	23.712	0.324	0.324	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.074	-0.051	20.053	0.558	0.558	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.954	0.981	21.095	-11.305	-11.305	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.020	-0.033	22.045	0.464	0.464	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.014	-0.001	17.617	0.573	0.573	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.922	-0.957	17.190	14.353	14.353	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.053	-0.024	18.052	0.384	0.384	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.012	0.012	15.672	0.141	0.141	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.008	0.001	10.320	0.088	0.088	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.016	-0.016	14.099	1.278	1.278	0.000	0.000	0.000	0.000
270	A	270	TRP	0	0.008	0.017	16.541	0.103	0.103	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.040	-0.030	11.036	0.224	0.224	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.041	-0.021	10.921	0.873	0.873	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.883	0.938	11.949	-17.596	-17.596	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.936	-0.948	15.140	14.756	14.756	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.050	-0.026	17.334	-0.883	-0.883	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.986	-0.992	20.117	11.535	11.535	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.018	-0.003	21.167	-0.365	-0.365	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.007	0.007	23.919	-0.304	-0.304	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.965	0.962	27.180	-8.816	-8.816	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.024	-0.005	29.418	0.015	0.015	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.015	-0.010	26.506	0.064	0.064	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.937	-0.979	29.268	8.505	8.505	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.009	-0.006	28.438	0.234	0.234	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.035	-0.033	31.477	-0.170	-0.170	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.895	-0.930	32.886	8.735	8.735	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.029	0.007	34.732	0.023	0.023	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.080	0.062	37.437	-0.210	-0.210	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.062	-0.032	39.340	-0.074	-0.074	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.037	0.035	40.825	-0.054	-0.054	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.018	-0.010	43.653	-0.119	-0.119	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.878	0.906	46.772	-5.898	-5.898	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.993	-1.000	48.520	6.272	6.272	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.096	0.062	44.107	0.070	0.070	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.014	0.003	43.033	0.150	0.150	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.859	0.931	42.197	-6.757	-6.757	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.939	-0.974	41.158	7.260	7.260	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.867	-0.924	38.996	8.034	8.034	0.000	0.000	0.000	0.000
298	A	298	CYS	0	-0.117	-0.049	37.724	0.235	0.235	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.972	-0.962	34.765	8.546	8.546	0.000	0.000	0.000	0.000
300	A	300	NME	0	-0.080	-0.053	32.755	0.282	0.282	0.000	0.000	0.000	0.000

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