FMO DATABASE

FMODB ID: YZR92

Calculation Name: 4ZEM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZEM

Chain ID: A

ChEMBL ID:

UniProt ID: G0SEE6

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4854493.422916
FMO2-HF: Nuclear repulsion	4726892.502582
FMO2-HF: Total energy	-127600.920335
FMO2-MP2: Total energy	-127977.258785

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:10:PRO)

Summations of interaction energy for fragment #1(A:10:PRO)

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.
-6.231	0.689	0.766	-3.384	-4.297	-0.006

Interaction energy analysis for fragmet #1(A:10:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.008

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	12	LEU	0	0.127	0.081	3.776	-2.180	0.472	-0.024	-1.489	-1.138	0.001
4	A	13	ALA	0	0.022	0.033	5.976	0.306	0.306	0.000	0.000	0.000	0.000
5	A	14	THR	0	-0.035	-0.032	3.180	-1.633	-0.075	0.156	-0.796	-0.917	-0.006
6	A	15	TRP	0	-0.061	-0.028	4.012	-0.105	0.208	-0.001	-0.035	-0.277	0.000
7	A	16	THR	0	0.014	-0.015	5.138	0.276	0.343	-0.001	-0.002	-0.064	0.000
8	A	17	LYS	1	0.903	0.945	8.097	0.475	0.475	0.000	0.000	0.000	0.000
9	A	18	SER	0	-0.010	0.001	5.741	0.089	0.089	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.015	-0.002	8.347	0.106	0.106	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.933	0.947	10.454	0.287	0.287	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.914	-0.934	12.111	-0.143	-0.143	0.000	0.000	0.000	0.000
13	A	22	GLN	0	0.010	0.019	5.801	0.000	0.000	0.000	0.000	0.000	0.000
14	A	23	SER	0	-0.028	-0.027	11.291	0.012	0.012	0.000	0.000	0.000	0.000
15	A	24	LEU	0	0.070	0.032	11.665	0.009	0.009	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.807	-0.915	12.504	0.206	0.206	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.005	0.010	8.505	0.066	0.066	0.000	0.000	0.000	0.000
18	A	27	SER	0	0.022	0.047	7.919	0.109	0.109	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.018	0.009	8.753	0.020	0.020	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.898	-0.950	8.875	0.603	0.603	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.054	-0.072	4.126	0.148	0.269	-0.001	-0.009	-0.110	0.000
22	A	31	LEU	0	0.004	0.006	5.415	0.381	0.381	0.000	0.000	0.000	0.000
23	A	32	ILE	0	0.023	0.020	7.423	0.029	0.029	0.000	0.000	0.000	0.000
24	A	33	PHE	0	-0.062	-0.039	3.667	-0.770	-0.418	0.003	-0.064	-0.290	0.000
25	A	34	LEU	0	-0.015	-0.015	2.274	-0.626	-0.015	0.626	-0.299	-0.937	-0.001
26	A	35	LEU	0	0.027	0.015	6.098	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	36	LYS	1	0.924	0.968	9.847	-0.757	-0.757	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.861	0.938	6.741	-1.195	-1.195	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.962	0.993	9.249	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	39	GLN	0	-0.052	-0.029	3.991	-0.850	0.396	0.008	-0.690	-0.564	0.000
31	A	40	VAL	0	-0.028	-0.007	6.767	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.018	-0.018	9.387	0.126	0.126	0.000	0.000	0.000	0.000
33	A	42	GLY	0	0.042	0.026	13.190	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.806	-0.908	16.154	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.954	-0.969	11.834	-0.454	-0.454	0.000	0.000	0.000	0.000
36	A	45	CYS	0	-0.034	-0.028	12.246	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.027	0.025	13.283	0.017	0.017	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.080	0.036	15.240	0.012	0.012	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.046	-0.024	10.199	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.007	0.001	12.157	0.025	0.025	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.071	0.044	14.567	0.016	0.016	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.000	-0.012	12.234	0.008	0.008	0.000	0.000	0.000	0.000
43	A	52	LEU	0	-0.036	-0.016	11.582	0.008	0.008	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.033	0.007	13.824	0.024	0.024	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.976	1.002	17.360	0.126	0.126	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.009	-0.013	13.689	0.021	0.021	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.036	-0.011	16.473	0.016	0.016	0.000	0.000	0.000	0.000
48	A	57	VAL	0	0.037	0.038	18.534	0.009	0.009	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.003	-0.004	19.120	0.004	0.004	0.000	0.000	0.000	0.000
50	A	59	LYS	1	0.831	0.910	14.234	0.088	0.088	0.000	0.000	0.000	0.000
51	A	60	SER	0	-0.077	-0.038	19.740	0.013	0.013	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.922	0.949	21.061	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	62	TRP	0	-0.030	-0.014	24.205	0.009	0.009	0.000	0.000	0.000	0.000
54	A	63	HIS	0	-0.008	-0.015	27.458	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.782	-0.890	30.972	0.009	0.009	0.000	0.000	0.000	0.000
56	A	65	VAL	0	0.086	0.029	30.486	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.869	-0.920	29.980	0.011	0.011	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.014	-0.018	28.262	0.003	0.003	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.025	-0.010	24.463	0.005	0.005	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.034	0.011	25.235	0.002	0.002	0.000	0.000	0.000	0.000
61	A	70	TYR	0	0.004	0.010	24.986	0.007	0.007	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.861	0.951	22.104	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.037	0.020	20.965	0.011	0.011	0.000	0.000	0.000	0.000
64	A	73	GLN	0	0.037	0.028	20.903	0.011	0.011	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.049	-0.039	20.724	0.012	0.012	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.031	-0.026	16.821	0.021	0.021	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.055	0.010	16.930	0.016	0.016	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.012	0.008	18.416	0.008	0.008	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.794	0.897	14.166	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.003	-0.017	12.080	0.040	0.040	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.029	0.017	14.862	0.011	0.011	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.931	0.968	17.303	-0.202	-0.202	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.070	-0.025	12.512	0.021	0.021	0.000	0.000	0.000	0.000
74	A	83	ALA	0	-0.027	-0.023	13.713	0.027	0.027	0.000	0.000	0.000	0.000
75	A	84	PRO	0	0.015	0.019	15.573	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	85	HIS	0	0.002	0.003	14.951	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.916	-0.968	15.213	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.044	0.025	18.595	0.004	0.004	0.000	0.000	0.000	0.000
79	A	88	VAL	0	-0.002	-0.004	17.743	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	89	ILE	0	0.010	-0.002	14.928	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.019	0.000	18.295	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	91	ASN	0	0.048	0.012	21.643	0.007	0.007	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.002	0.003	18.428	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.020	-0.009	19.307	0.000	0.000	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.847	0.906	21.568	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.835	0.926	23.799	0.047	0.047	0.000	0.000	0.000	0.000
87	A	96	VAL	0	-0.011	0.000	20.775	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.074	-0.036	24.166	0.002	0.002	0.000	0.000	0.000	0.000
89	A	98	GLY	0	0.068	0.027	26.566	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	LEU	0	-0.021	-0.003	25.210	0.000	0.000	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.027	-0.022	24.961	0.001	0.001	0.000	0.000	0.000	0.000
92	A	101	ARG	1	0.853	0.909	28.939	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.804	-0.895	31.879	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-0.853	-0.924	31.020	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.072	-0.031	32.867	0.001	0.001	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.029	-0.009	34.321	0.002	0.002	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.966	-0.983	37.621	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	107	ASN	0	0.003	0.001	36.047	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	ARG	1	0.827	0.907	32.121	0.039	0.039	0.000	0.000	0.000	0.000
100	A	109	ASN	0	-0.077	-0.057	33.542	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.071	-0.060	36.021	0.002	0.002	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.819	-0.887	39.126	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	112	ASP	-1	-0.962	-0.979	40.951	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.000	-0.008	38.622	0.002	0.002	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.021	0.056	40.100	0.002	0.002	0.000	0.000	0.000	0.000
106	A	115	SER	0	-0.029	0.005	42.174	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.832	-0.920	45.508	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	117	ALA	0	0.027	0.008	46.165	0.000	0.000	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.055	-0.026	47.094	0.001	0.001	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.048	-0.084	43.571	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.743	-0.842	41.954	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	121	ILE	0	-0.043	-0.017	41.959	0.001	0.001	0.000	0.000	0.000	0.000
113	A	122	GLN	0	-0.073	-0.043	42.651	0.001	0.001	0.000	0.000	0.000	0.000
114	A	149	SER	0	-0.043	-0.026	38.457	0.000	0.000	0.000	0.000	0.000	0.000
115	A	150	LYS	1	0.874	0.916	37.723	0.005	0.005	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.022	0.008	38.331	0.003	0.003	0.000	0.000	0.000	0.000
117	A	152	MET	0	0.060	0.039	35.457	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	153	PHE	0	-0.039	-0.023	36.742	0.000	0.000	0.000	0.000	0.000	0.000
119	A	154	ASN	0	0.025	0.027	39.455	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	155	LEU	0	-0.005	-0.018	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	156	LEU	0	0.010	-0.004	38.641	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.078	-0.071	35.211	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	158	VAL	0	-0.078	-0.004	33.001	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	178	GLN	0	-0.034	-0.047	28.261	0.001	0.001	0.000	0.000	0.000	0.000
125	A	179	PRO	0	0.017	0.032	31.640	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	180	PHE	0	0.059	0.035	33.290	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	181	SER	0	0.054	0.014	33.869	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	182	VAL	0	-0.040	-0.006	29.245	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	183	HIS	0	-0.030	-0.012	28.677	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	184	ALA	0	-0.001	-0.002	29.740	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	185	LEU	0	0.048	0.041	29.083	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	186	ARG	1	0.872	0.937	22.554	0.040	0.040	0.000	0.000	0.000	0.000
133	A	187	SER	0	-0.039	-0.031	26.069	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	188	GLU	-1	-0.769	-0.862	27.076	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	189	VAL	0	0.000	0.001	24.368	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	190	MET	0	-0.129	-0.079	20.681	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	191	ASP	-1	-0.822	-0.897	23.158	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	192	GLY	0	0.070	0.043	25.359	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	193	ILE	0	-0.093	-0.063	19.706	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.971	-0.993	20.937	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	195	GLU	-1	-0.867	-0.921	22.095	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	196	ILE	0	-0.031	-0.005	21.176	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	197	LEU	0	-0.085	-0.043	16.278	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	198	ASP	-1	-0.868	-0.942	20.239	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	199	GLU	-1	-0.892	-0.926	22.825	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	200	ILE	0	-0.090	-0.056	18.408	0.001	0.001	0.000	0.000	0.000	0.000
147	A	201	ASN	0	-0.059	-0.032	17.915	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	202	GLN	0	-0.036	-0.009	20.884	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	203	ALA	0	0.036	0.029	23.807	0.010	0.010	0.000	0.000	0.000	0.000
150	A	204	ASP	-1	-0.788	-0.865	22.680	-0.113	-0.113	0.000	0.000	0.000	0.000
151	A	205	ASP	-1	-0.910	-0.960	25.574	-0.111	-0.111	0.000	0.000	0.000	0.000
152	A	206	GLN	0	-0.004	0.000	27.853	0.008	0.008	0.000	0.000	0.000	0.000
153	A	207	ILE	0	0.018	0.040	27.070	0.007	0.007	0.000	0.000	0.000	0.000
154	A	208	ALA	0	-0.037	-0.028	29.485	0.006	0.006	0.000	0.000	0.000	0.000
155	A	209	SER	0	-0.130	-0.081	31.295	0.004	0.004	0.000	0.000	0.000	0.000
156	A	210	PHE	0	0.059	0.032	33.723	0.005	0.005	0.000	0.000	0.000	0.000
157	A	211	ALA	0	-0.008	-0.009	34.095	0.004	0.004	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.933	-0.971	36.014	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	213	ILE	0	0.002	0.007	39.185	0.003	0.003	0.000	0.000	0.000	0.000
160	A	214	GLN	0	0.009	0.010	36.785	0.003	0.003	0.000	0.000	0.000	0.000
161	A	215	ILE	0	-0.031	-0.006	36.111	0.002	0.002	0.000	0.000	0.000	0.000
162	A	216	HIS	0	0.019	0.013	40.225	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	217	PRO	0	-0.017	-0.030	43.391	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	218	GLY	0	-0.075	-0.041	44.538	0.002	0.002	0.000	0.000	0.000	0.000
165	A	219	ASP	-1	-0.788	-0.873	41.595	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	220	TYR	0	-0.051	-0.046	41.688	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	221	VAL	0	0.033	0.017	35.947	0.002	0.002	0.000	0.000	0.000	0.000
168	A	222	LEU	0	0.002	0.009	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	223	ALA	0	0.011	-0.004	31.474	0.000	0.000	0.000	0.000	0.000	0.000
170	A	224	TYR	0	-0.006	-0.037	29.954	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	225	GLN	0	-0.047	-0.027	25.880	0.003	0.003	0.000	0.000	0.000	0.000
172	A	226	PRO	0	-0.015	0.011	26.803	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	227	SER	0	0.093	0.042	22.625	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	228	LYS	1	1.001	0.971	19.542	0.166	0.166	0.000	0.000	0.000	0.000
175	A	229	THR	0	0.032	-0.008	22.752	0.000	0.000	0.000	0.000	0.000	0.000
176	A	230	VAL	0	0.016	0.008	24.954	0.004	0.004	0.000	0.000	0.000	0.000
177	A	231	GLU	-1	-0.962	-0.987	24.439	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	232	ARG	1	0.859	0.909	19.802	0.162	0.162	0.000	0.000	0.000	0.000
179	A	233	PHE	0	0.055	0.033	27.348	0.004	0.004	0.000	0.000	0.000	0.000
180	A	234	LEU	0	0.003	-0.005	30.417	0.004	0.004	0.000	0.000	0.000	0.000
181	A	235	VAL	0	-0.025	-0.024	28.745	0.002	0.002	0.000	0.000	0.000	0.000
182	A	236	LYS	1	0.955	0.994	31.170	0.076	0.076	0.000	0.000	0.000	0.000
183	A	237	ALA	0	0.043	0.042	32.809	0.003	0.003	0.000	0.000	0.000	0.000
184	A	238	ALA	0	-0.013	-0.005	34.925	0.003	0.003	0.000	0.000	0.000	0.000
185	A	239	SER	0	-0.111	-0.067	35.124	0.002	0.002	0.000	0.000	0.000	0.000
186	A	240	LYS	1	0.889	0.942	37.072	0.059	0.059	0.000	0.000	0.000	0.000
187	A	241	ARG	1	0.823	0.914	39.466	0.045	0.045	0.000	0.000	0.000	0.000
188	A	242	ARG	1	1.022	1.014	40.241	0.032	0.032	0.000	0.000	0.000	0.000
189	A	243	PHE	0	-0.033	-0.026	35.826	0.003	0.003	0.000	0.000	0.000	0.000
190	A	244	THR	0	0.011	0.007	39.944	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	245	VAL	0	0.014	0.015	33.584	0.001	0.001	0.000	0.000	0.000	0.000
192	A	246	ILE	0	-0.026	-0.017	36.946	0.000	0.000	0.000	0.000	0.000	0.000
193	A	247	LEU	0	-0.025	-0.003	30.688	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	248	ALA	0	-0.001	-0.006	33.286	0.002	0.002	0.000	0.000	0.000	0.000
195	A	249	SER	0	0.009	-0.005	29.111	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	250	LEU	0	0.017	0.018	31.575	0.001	0.001	0.000	0.000	0.000	0.000
197	A	251	ASN	0	-0.036	-0.005	27.703	0.004	0.004	0.000	0.000	0.000	0.000
198	A	252	PRO	0	0.011	0.011	28.291	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	260	GLN	0	0.025	0.001	30.218	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	261	PRO	0	0.049	0.036	27.661	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	262	TYR	0	0.092	0.024	25.290	0.004	0.004	0.000	0.000	0.000	0.000
202	A	263	ALA	0	0.037	0.018	27.430	0.000	0.000	0.000	0.000	0.000	0.000
203	A	264	ALA	0	-0.001	-0.003	24.999	0.001	0.001	0.000	0.000	0.000	0.000
204	A	265	LEU	0	0.035	0.028	26.956	0.000	0.000	0.000	0.000	0.000	0.000
205	A	266	ARG	1	0.940	0.967	28.259	0.054	0.054	0.000	0.000	0.000	0.000
206	A	267	LYS	1	0.937	0.982	29.400	0.082	0.082	0.000	0.000	0.000	0.000
207	A	268	LYS	1	0.940	0.962	26.171	0.116	0.116	0.000	0.000	0.000	0.000
208	A	269	LEU	0	0.023	0.005	30.954	0.001	0.001	0.000	0.000	0.000	0.000
209	A	270	ASN	0	0.052	0.025	33.624	0.004	0.004	0.000	0.000	0.000	0.000
210	A	271	ALA	0	-0.057	-0.021	33.846	0.003	0.003	0.000	0.000	0.000	0.000
211	A	272	ALA	0	-0.032	-0.008	34.511	0.001	0.001	0.000	0.000	0.000	0.000
212	A	273	GLY	0	0.017	0.022	36.423	0.002	0.002	0.000	0.000	0.000	0.000
213	A	274	VAL	0	-0.085	-0.035	36.521	0.003	0.003	0.000	0.000	0.000	0.000
214	A	275	SER	0	-0.012	0.004	37.733	0.000	0.000	0.000	0.000	0.000	0.000
215	A	276	THR	0	-0.034	-0.028	34.227	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	277	ILE	0	0.010	0.010	37.315	0.002	0.002	0.000	0.000	0.000	0.000
217	A	278	ASN	0	-0.052	-0.027	32.846	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	279	LEU	0	0.030	0.012	36.141	0.002	0.002	0.000	0.000	0.000	0.000
219	A	280	ALA	0	-0.028	0.000	36.341	0.000	0.000	0.000	0.000	0.000	0.000
220	A	281	SER	0	0.030	0.003	35.224	0.000	0.000	0.000	0.000	0.000	0.000
221	A	282	ASN	0	-0.007	-0.017	36.912	0.000	0.000	0.000	0.000	0.000	0.000
222	A	283	GLY	0	0.055	0.029	40.416	0.001	0.001	0.000	0.000	0.000	0.000
223	A	284	LEU	0	0.004	0.013	36.170	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	285	MET	0	0.045	0.011	39.927	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	286	ALA	0	-0.006	0.001	42.744	0.000	0.000	0.000	0.000	0.000	0.000
226	A	287	TYR	0	0.002	-0.010	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	288	ILE	0	0.023	0.011	39.595	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	289	PRO	0	0.030	0.019	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	290	ARG	1	0.889	0.962	45.013	0.022	0.022	0.000	0.000	0.000	0.000
230	A	291	VAL	0	-0.060	-0.027	40.669	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	292	ASN	0	0.008	-0.005	42.832	0.000	0.000	0.000	0.000	0.000	0.000
232	A	293	LYS	1	0.929	0.975	38.781	0.033	0.033	0.000	0.000	0.000	0.000
233	A	294	VAL	0	0.006	0.014	35.686	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	295	ILE	0	-0.026	0.000	31.717	0.000	0.000	0.000	0.000	0.000	0.000
235	A	296	PHE	0	0.023	0.005	30.388	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	297	GLY	0	-0.006	0.004	26.655	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	298	ALA	0	-0.010	0.006	27.231	0.005	0.005	0.000	0.000	0.000	0.000
238	A	299	LYS	1	0.794	0.864	21.987	0.019	0.019	0.000	0.000	0.000	0.000
239	A	300	ALA	0	0.022	0.008	23.361	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	301	VAL	0	0.008	0.011	25.954	0.001	0.001	0.000	0.000	0.000	0.000
241	A	302	TYR	0	0.032	0.024	27.466	0.002	0.002	0.000	0.000	0.000	0.000
242	A	303	GLN	0	0.034	0.018	31.557	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	304	ASN	0	0.007	0.004	34.446	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	305	GLY	0	0.004	-0.005	35.089	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	306	GLY	0	-0.018	0.016	34.158	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	307	LEU	0	-0.033	-0.024	30.361	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	308	LEU	0	0.021	0.026	24.227	0.004	0.004	0.000	0.000	0.000	0.000
248	A	309	VAL	0	-0.015	-0.019	27.098	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	310	ASP	-1	-0.823	-0.910	24.539	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	311	SER	0	0.075	0.043	26.990	0.002	0.002	0.000	0.000	0.000	0.000
251	A	312	GLY	0	-0.058	-0.023	29.161	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	313	ALA	0	-0.001	-0.008	30.751	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	314	CYS	0	0.043	0.021	32.666	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	315	ILE	0	0.012	0.006	35.190	0.000	0.000	0.000	0.000	0.000	0.000
255	A	316	ALA	0	-0.024	-0.014	35.398	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	317	ALA	0	-0.001	-0.004	36.044	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	318	GLN	0	0.037	0.024	37.910	0.000	0.000	0.000	0.000	0.000	0.000
258	A	319	ALA	0	0.043	0.028	40.762	0.000	0.000	0.000	0.000	0.000	0.000
259	A	320	ALA	0	-0.049	-0.039	40.157	0.000	0.000	0.000	0.000	0.000	0.000
260	A	321	HIS	0	0.031	0.028	42.018	0.000	0.000	0.000	0.000	0.000	0.000
261	A	322	GLU	-1	-0.907	-0.959	43.705	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	323	TYR	0	-0.114	-0.051	45.640	0.000	0.000	0.000	0.000	0.000	0.000
263	A	324	LEU	0	-0.040	-0.020	46.777	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	325	LYS	1	0.776	0.908	42.558	0.017	0.017	0.000	0.000	0.000	0.000
265	A	326	PRO	0	0.001	-0.001	41.401	0.000	0.000	0.000	0.000	0.000	0.000
266	A	327	VAL	0	-0.001	-0.007	36.333	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	328	ILE	0	-0.043	-0.022	34.337	0.000	0.000	0.000	0.000	0.000	0.000
268	A	329	ALA	0	0.022	0.009	31.473	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	330	LEU	0	-0.023	-0.014	28.572	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	331	CYS	0	-0.069	-0.032	27.114	0.000	0.000	0.000	0.000	0.000	0.000
271	A	332	GLY	0	0.065	0.034	25.928	0.001	0.001	0.000	0.000	0.000	0.000
272	A	333	VAL	0	0.067	0.024	26.719	0.003	0.003	0.000	0.000	0.000	0.000
273	A	334	TYR	0	0.048	0.024	20.013	0.004	0.004	0.000	0.000	0.000	0.000
274	A	335	LYS	1	0.792	0.886	21.568	0.077	0.077	0.000	0.000	0.000	0.000
275	A	336	PHE	0	0.006	-0.003	24.630	0.006	0.006	0.000	0.000	0.000	0.000
276	A	337	CYS	0	-0.019	0.019	24.984	0.000	0.000	0.000	0.000	0.000	0.000
277	A	338	PRO	0	0.007	0.008	27.184	0.000	0.000	0.000	0.000	0.000	0.000
278	A	339	GLU	-1	-0.971	-0.974	27.858	0.025	0.025	0.000	0.000	0.000	0.000
279	A	340	ASP	-1	-0.878	-0.952	31.501	0.002	0.002	0.000	0.000	0.000	0.000
280	A	341	PRO	0	-0.061	-0.029	31.406	0.003	0.003	0.000	0.000	0.000	0.000
281	A	342	SER	0	0.062	0.034	29.164	0.000	0.000	0.000	0.000	0.000	0.000
282	A	343	ASP	-1	-0.820	-0.934	31.984	0.024	0.024	0.000	0.000	0.000	0.000
283	A	344	GLU	-1	-1.011	-0.998	26.876	0.059	0.059	0.000	0.000	0.000	0.000
284	A	345	VAL	0	0.004	-0.009	28.004	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	346	SER	0	-0.026	-0.013	30.448	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	347	ARG	1	0.736	0.851	31.647	-0.042	-0.042	0.000	0.000	0.000	0.000
287	A	348	GLY	0	0.010	0.017	30.714	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	349	GLU	-1	-0.851	-0.903	29.087	0.043	0.043	0.000	0.000	0.000	0.000
289	A	350	LEU	0	-0.070	-0.013	23.373	0.006	0.006	0.000	0.000	0.000	0.000
290	A	373	THR	0	-0.056	-0.051	19.004	0.001	0.001	0.000	0.000	0.000	0.000
291	A	374	THR	0	0.033	0.025	21.253	0.012	0.012	0.000	0.000	0.000	0.000
292	A	375	THR	0	-0.093	-0.059	23.882	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	376	ASP	-1	-0.762	-0.869	26.570	0.010	0.010	0.000	0.000	0.000	0.000
294	A	377	TYR	0	0.056	0.030	29.525	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	378	ILE	0	-0.055	-0.026	31.945	0.000	0.000	0.000	0.000	0.000	0.000
296	A	379	PRO	0	0.037	0.016	34.463	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	380	PRO	0	0.051	0.009	37.233	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	381	ASP	-1	-0.907	-0.959	38.457	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	382	LEU	0	-0.060	-0.020	38.159	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	383	VAL	0	-0.041	-0.017	35.220	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	384	ASP	-1	-0.839	-0.890	38.252	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	385	VAL	0	-0.084	-0.046	36.651	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	386	TYR	0	-0.012	-0.031	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	387	LEU	0	-0.035	-0.027	32.901	0.000	0.000	0.000	0.000	0.000	0.000
305	A	388	THR	0	0.029	0.012	30.597	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	389	ASN	0	0.041	0.012	28.511	0.001	0.001	0.000	0.000	0.000	0.000
307	A	390	LEU	0	0.030	0.014	30.571	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	391	GLY	0	0.011	0.018	33.747	0.003	0.003	0.000	0.000	0.000	0.000
309	A	392	PRO	0	-0.068	-0.049	35.249	0.000	0.000	0.000	0.000	0.000	0.000
310	A	393	GLN	0	0.013	0.014	35.475	0.004	0.004	0.000	0.000	0.000	0.000
311	A	394	THR	0	0.018	-0.012	38.128	0.001	0.001	0.000	0.000	0.000	0.000
312	A	395	ARG	1	0.998	0.972	38.489	0.007	0.007	0.000	0.000	0.000	0.000
313	A	396	HIS	0	-0.009	-0.008	39.574	0.001	0.001	0.000	0.000	0.000	0.000
314	A	397	HIS	0	0.028	0.042	39.039	0.000	0.000	0.000	0.000	0.000	0.000
315	A	398	LEU	0	0.001	0.015	34.228	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	399	GLY	0	0.020	0.019	36.042	0.000	0.000	0.000	0.000	0.000	0.000
317	A	400	GLY	0	0.006	0.001	37.659	0.000	0.000	0.000	0.000	0.000	0.000
318	A	401	ILE	0	0.047	0.029	32.510	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	402	TYR	0	-0.054	-0.046	30.260	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	403	ALA	0	-0.017	-0.014	33.449	0.000	0.000	0.000	0.000	0.000	0.000
321	A	404	ASP	-1	-0.907	-0.938	34.722	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	405	HIS	0	-0.116	-0.064	29.366	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	406	TYR	0	-0.106	-0.066	26.504	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	407	LYS	1	0.888	0.951	31.355	0.021	0.021	0.000	0.000	0.000	0.000
325	A	408	ILE	0	0.005	-0.005	32.592	0.002	0.002	0.000	0.000	0.000	0.000
326	A	409	GLU	-1	-0.875	-0.947	33.390	0.003	0.003	0.000	0.000	0.000	0.000
327	A	410	ASP	-1	-0.825	-0.908	28.418	0.004	0.004	0.000	0.000	0.000	0.000
328	A	411	ILE	0	-0.050	-0.019	28.834	0.002	0.002	0.000	0.000	0.000	0.000
329	A	412	GLY	0	0.026	0.020	30.980	0.001	0.001	0.000	0.000	0.000	0.000
330	A	413	PHE	0	-0.032	-0.005	27.121	0.004	0.004	0.000	0.000	0.000	0.000
331	A	414	SER	0	0.022	0.018	26.219	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	415	LEU	0	-0.002	0.003	21.576	0.004	0.004	0.000	0.000	0.000	0.000
333	A	416	GLN	0	0.018	-0.011	23.468	0.003	0.003	0.000	0.000	0.000	0.000
334	A	417	VAL	0	-0.050	-0.003	19.886	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:PRO)