FMO DATABASE

FMODB ID: K9V83

Calculation Name: 4ZEM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZEM

Chain ID: B

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	298
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4107504.657946
FMO2-HF: Nuclear repulsion	3993775.437926
FMO2-HF: Total energy	-113729.22002
FMO2-MP2: Total energy	-114065.352382

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(B:10:PRO)

Summations of interaction energy for fragment #1(B: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.
-4.733	1.406	0.458	-2.599	-3.994	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	B	12	LEU	0	0.181	0.135	3.583	-1.020	1.046	0.000	-1.077	-0.989	0.001
4	B	13	ALA	0	0.044	0.052	5.946	0.287	0.287	0.000	0.000	0.000	0.000
5	B	14	THR	0	-0.147	-0.091	2.988	-1.608	0.167	0.375	-1.035	-1.114	-0.007
6	B	15	TRP	0	0.000	-0.008	3.209	-0.383	0.240	0.020	-0.130	-0.512	0.000
7	B	16	THR	0	0.014	-0.035	4.463	0.052	0.143	0.000	-0.014	-0.077	0.000
8	B	17	LYS	1	0.898	0.948	7.721	0.240	0.240	0.000	0.000	0.000	0.000
9	B	18	SER	0	-0.052	-0.030	5.738	0.052	0.052	0.000	0.000	0.000	0.000
10	B	19	LEU	0	0.013	0.021	7.698	0.024	0.024	0.000	0.000	0.000	0.000
11	B	20	ARG	1	0.932	0.976	9.616	0.189	0.189	0.000	0.000	0.000	0.000
12	B	21	ASP	-1	-0.858	-0.938	11.908	-0.124	-0.124	0.000	0.000	0.000	0.000
13	B	22	GLN	0	0.046	0.129	4.527	0.027	0.050	-0.001	-0.001	-0.021	0.000
14	B	23	SER	0	-0.006	-0.011	9.890	0.004	0.004	0.000	0.000	0.000	0.000
15	B	24	LEU	0	0.084	0.039	9.955	-0.074	-0.074	0.000	0.000	0.000	0.000
16	B	25	GLU	-1	-0.811	-0.911	11.120	-0.382	-0.382	0.000	0.000	0.000	0.000
17	B	26	ALA	0	0.059	0.040	6.995	-0.053	-0.053	0.000	0.000	0.000	0.000
18	B	27	SER	0	0.005	0.003	6.577	-0.270	-0.270	0.000	0.000	0.000	0.000
19	B	28	ILE	0	-0.005	-0.003	7.552	-0.211	-0.211	0.000	0.000	0.000	0.000
20	B	29	GLU	-1	-0.939	-0.968	7.742	-0.479	-0.479	0.000	0.000	0.000	0.000
21	B	30	SER	0	-0.120	-0.159	3.181	-0.402	0.023	0.024	-0.078	-0.370	0.000
22	B	31	LEU	0	-0.008	0.001	4.738	-0.540	-0.495	-0.001	-0.005	-0.038	0.000
23	B	32	ILE	0	0.028	0.011	7.240	0.079	0.079	0.000	0.000	0.000	0.000
24	B	33	PHE	0	-0.034	-0.009	3.651	-0.064	0.336	0.004	-0.052	-0.352	0.000
25	B	34	LEU	0	-0.003	-0.006	2.966	-0.448	0.243	0.037	-0.207	-0.521	-0.001
26	B	35	LEU	0	0.023	0.011	6.161	0.310	0.310	0.000	0.000	0.000	0.000
27	B	36	LYS	1	0.922	0.963	9.607	0.423	0.423	0.000	0.000	0.000	0.000
28	B	37	ARG	1	0.845	0.938	6.077	-0.012	-0.012	0.000	0.000	0.000	0.000
29	B	38	ARG	1	0.935	0.948	8.658	0.327	0.327	0.000	0.000	0.000	0.000
30	B	39	GLN	0	-0.056	-0.018	5.225	-0.060	-0.060	0.000	0.000	0.000	0.000
31	B	40	VAL	0	-0.004	0.017	8.101	0.015	0.015	0.000	0.000	0.000	0.000
32	B	41	THR	0	-0.040	-0.042	10.522	0.077	0.077	0.000	0.000	0.000	0.000
33	B	42	GLY	0	0.039	0.027	14.151	0.006	0.006	0.000	0.000	0.000	0.000
34	B	43	ASP	-1	-0.866	-0.948	17.074	-0.243	-0.243	0.000	0.000	0.000	0.000
35	B	44	GLU	-1	-0.955	-0.983	13.060	-0.440	-0.440	0.000	0.000	0.000	0.000
36	B	45	CYS	0	-0.073	-0.018	12.950	-0.078	-0.078	0.000	0.000	0.000	0.000
37	B	46	ALA	0	0.033	0.028	14.057	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	47	GLY	0	0.068	0.032	14.994	0.008	0.008	0.000	0.000	0.000	0.000
39	B	48	ALA	0	-0.001	-0.002	10.165	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	49	ILE	0	-0.017	-0.014	11.987	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	50	ALA	0	0.079	0.043	14.409	0.018	0.018	0.000	0.000	0.000	0.000
42	B	51	GLN	0	0.016	-0.004	12.104	-0.031	-0.031	0.000	0.000	0.000	0.000
43	B	52	LEU	0	-0.050	-0.023	10.574	0.004	0.004	0.000	0.000	0.000	0.000
44	B	53	LEU	0	0.026	0.005	13.005	0.032	0.032	0.000	0.000	0.000	0.000
45	B	54	ARG	1	0.995	1.010	16.509	0.251	0.251	0.000	0.000	0.000	0.000
46	B	55	GLN	0	-0.011	-0.012	12.416	0.026	0.026	0.000	0.000	0.000	0.000
47	B	56	VAL	0	-0.021	-0.011	15.042	0.026	0.026	0.000	0.000	0.000	0.000
48	B	57	VAL	0	0.028	0.047	17.055	0.025	0.025	0.000	0.000	0.000	0.000
49	B	58	ALA	0	0.020	-0.003	18.037	0.022	0.022	0.000	0.000	0.000	0.000
50	B	59	LYS	1	0.826	0.922	12.657	0.288	0.288	0.000	0.000	0.000	0.000
51	B	60	SER	0	-0.084	-0.038	18.281	0.016	0.016	0.000	0.000	0.000	0.000
52	B	61	LYN	0	0.011	-0.019	19.632	0.009	0.009	0.000	0.000	0.000	0.000
53	B	62	TRP	0	-0.058	0.003	22.822	0.008	0.008	0.000	0.000	0.000	0.000
54	B	63	HIS	0	0.016	-0.013	26.334	0.002	0.002	0.000	0.000	0.000	0.000
55	B	64	ASP	-1	-0.834	-0.913	29.790	-0.086	-0.086	0.000	0.000	0.000	0.000
56	B	65	VAL	0	0.087	0.025	29.374	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	66	ASP	-1	-0.850	-0.909	29.059	-0.098	-0.098	0.000	0.000	0.000	0.000
58	B	67	GLN	0	-0.035	-0.033	27.107	-0.013	-0.013	0.000	0.000	0.000	0.000
59	B	68	LEU	0	-0.027	-0.011	23.555	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	69	LEU	0	0.024	0.011	24.351	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	70	TYR	0	-0.006	0.010	24.087	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	71	ARG	1	0.883	0.943	20.080	0.136	0.136	0.000	0.000	0.000	0.000
63	B	72	VAL	0	0.043	0.031	20.344	-0.026	-0.026	0.000	0.000	0.000	0.000
64	B	73	GLN	0	0.025	0.021	20.594	-0.020	-0.020	0.000	0.000	0.000	0.000
65	B	74	THR	0	-0.078	-0.060	19.525	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	75	ALA	0	-0.045	-0.032	16.201	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	76	GLY	0	0.053	0.015	16.422	-0.038	-0.038	0.000	0.000	0.000	0.000
68	B	77	ALA	0	0.004	0.000	18.261	-0.010	-0.010	0.000	0.000	0.000	0.000
69	B	78	ARG	1	0.822	0.903	13.484	0.322	0.322	0.000	0.000	0.000	0.000
70	B	79	LEU	0	0.018	0.009	11.949	-0.026	-0.026	0.000	0.000	0.000	0.000
71	B	80	ALA	0	0.039	0.023	14.684	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	81	ARG	1	0.921	0.953	17.377	0.211	0.211	0.000	0.000	0.000	0.000
73	B	82	ALA	0	-0.080	-0.031	12.223	0.018	0.018	0.000	0.000	0.000	0.000
74	B	83	ALA	0	-0.021	-0.017	13.772	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	84	PRO	0	0.021	0.028	15.597	0.006	0.006	0.000	0.000	0.000	0.000
76	B	85	HIS	0	-0.025	-0.013	14.462	0.041	0.041	0.000	0.000	0.000	0.000
77	B	86	GLU	-1	-0.857	-0.947	15.387	-0.272	-0.272	0.000	0.000	0.000	0.000
78	B	87	PRO	0	0.030	0.018	18.614	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	88	VAL	0	0.020	0.010	18.118	0.004	0.004	0.000	0.000	0.000	0.000
80	B	89	ILE	0	-0.003	-0.008	15.230	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	90	GLY	0	0.013	0.003	18.696	0.003	0.003	0.000	0.000	0.000	0.000
82	B	91	ASN	0	0.076	0.016	22.004	0.013	0.013	0.000	0.000	0.000	0.000
83	B	92	ILE	0	-0.009	0.000	18.303	0.009	0.009	0.000	0.000	0.000	0.000
84	B	93	VAL	0	0.005	-0.001	19.325	0.006	0.006	0.000	0.000	0.000	0.000
85	B	94	ARG	1	0.925	0.971	21.548	0.160	0.160	0.000	0.000	0.000	0.000
86	B	95	ARG	1	0.862	0.929	23.672	0.160	0.160	0.000	0.000	0.000	0.000
87	B	96	VAL	0	-0.012	0.002	20.433	0.007	0.007	0.000	0.000	0.000	0.000
88	B	97	LEU	0	-0.067	-0.041	23.853	0.009	0.009	0.000	0.000	0.000	0.000
89	B	98	GLY	0	0.052	0.013	26.260	0.010	0.010	0.000	0.000	0.000	0.000
90	B	99	LEU	0	0.008	0.019	24.740	0.006	0.006	0.000	0.000	0.000	0.000
91	B	100	ILE	0	-0.059	-0.037	24.300	0.006	0.006	0.000	0.000	0.000	0.000
92	B	101	ARG	1	0.809	0.867	28.460	0.117	0.117	0.000	0.000	0.000	0.000
93	B	102	ASP	-1	-0.864	-0.929	31.602	-0.089	-0.089	0.000	0.000	0.000	0.000
94	B	103	GLU	-1	-0.909	-0.960	30.686	-0.087	-0.087	0.000	0.000	0.000	0.000
95	B	104	ALA	0	-0.099	-0.027	32.623	0.004	0.004	0.000	0.000	0.000	0.000
96	B	105	SER	0	-0.097	-0.038	34.029	0.007	0.007	0.000	0.000	0.000	0.000
97	B	181	SER	0	0.029	0.004	34.258	0.002	0.002	0.000	0.000	0.000	0.000
98	B	182	VAL	0	0.033	0.016	28.187	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	183	HIS	0	-0.011	-0.021	28.570	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	184	ALA	0	0.005	-0.001	29.004	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	185	LEU	0	0.074	0.054	29.016	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	186	ARG	1	0.863	0.934	21.446	0.130	0.130	0.000	0.000	0.000	0.000
103	B	187	SER	0	-0.038	-0.030	25.222	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	188	GLU	-1	-0.797	-0.886	26.177	-0.105	-0.105	0.000	0.000	0.000	0.000
105	B	189	VAL	0	0.000	0.008	23.533	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	190	MET	0	-0.138	-0.082	19.913	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	191	ASP	-1	-0.830	-0.901	22.442	-0.134	-0.134	0.000	0.000	0.000	0.000
108	B	192	GLY	0	0.043	0.018	24.693	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	193	ILE	0	-0.105	-0.069	18.881	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	194	GLU	-1	-0.961	-0.990	20.113	-0.189	-0.189	0.000	0.000	0.000	0.000
111	B	195	GLU	-1	-0.887	-0.926	21.660	-0.124	-0.124	0.000	0.000	0.000	0.000
112	B	196	ILE	0	-0.026	-0.008	21.045	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	197	LEU	0	-0.075	-0.042	16.084	-0.019	-0.019	0.000	0.000	0.000	0.000
114	B	198	ASP	-1	-0.899	-0.957	19.959	-0.172	-0.172	0.000	0.000	0.000	0.000
115	B	199	GLU	-1	-0.859	-0.905	22.590	-0.142	-0.142	0.000	0.000	0.000	0.000
116	B	200	ILE	0	-0.081	-0.048	18.466	0.002	0.002	0.000	0.000	0.000	0.000
117	B	201	ASN	0	-0.065	-0.036	17.982	-0.012	-0.012	0.000	0.000	0.000	0.000
118	B	202	GLN	0	-0.022	-0.005	21.139	0.016	0.016	0.000	0.000	0.000	0.000
119	B	203	ALA	0	0.040	0.034	24.222	0.015	0.015	0.000	0.000	0.000	0.000
120	B	204	ASP	-1	-0.831	-0.912	23.855	-0.136	-0.136	0.000	0.000	0.000	0.000
121	B	205	ASP	-1	-0.930	-0.976	26.458	-0.099	-0.099	0.000	0.000	0.000	0.000
122	B	206	GLN	0	0.004	0.004	28.464	0.006	0.006	0.000	0.000	0.000	0.000
123	B	207	ILE	0	0.025	0.057	28.133	0.009	0.009	0.000	0.000	0.000	0.000
124	B	208	ALA	0	-0.040	-0.023	30.680	0.008	0.008	0.000	0.000	0.000	0.000
125	B	209	SER	0	-0.133	-0.093	32.434	0.008	0.008	0.000	0.000	0.000	0.000
126	B	210	PHE	0	0.068	0.037	34.229	0.007	0.007	0.000	0.000	0.000	0.000
127	B	211	ALA	0	-0.024	-0.021	35.279	0.004	0.004	0.000	0.000	0.000	0.000
128	B	212	GLU	-1	-0.966	-0.992	37.161	-0.048	-0.048	0.000	0.000	0.000	0.000
129	B	213	ILE	0	-0.001	0.006	40.192	0.003	0.003	0.000	0.000	0.000	0.000
130	B	214	GLN	0	0.010	0.005	38.082	0.003	0.003	0.000	0.000	0.000	0.000
131	B	215	ILE	0	-0.054	-0.016	38.680	0.002	0.002	0.000	0.000	0.000	0.000
132	B	216	HIS	0	0.020	0.007	41.647	0.002	0.002	0.000	0.000	0.000	0.000
133	B	217	PRO	0	-0.021	-0.034	45.039	0.000	0.000	0.000	0.000	0.000	0.000
134	B	218	GLY	0	-0.037	-0.017	46.589	0.001	0.001	0.000	0.000	0.000	0.000
135	B	219	ASP	-1	-0.786	-0.879	43.671	-0.038	-0.038	0.000	0.000	0.000	0.000
136	B	220	TYR	0	-0.058	-0.044	43.860	0.001	0.001	0.000	0.000	0.000	0.000
137	B	221	VAL	0	0.047	0.024	38.050	0.000	0.000	0.000	0.000	0.000	0.000
138	B	222	LEU	0	0.004	0.013	37.865	0.001	0.001	0.000	0.000	0.000	0.000
139	B	223	ALA	0	0.002	0.003	33.636	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	224	TYR	0	-0.054	-0.073	30.942	0.006	0.006	0.000	0.000	0.000	0.000
141	B	225	GLN	0	-0.033	-0.028	27.707	0.002	0.002	0.000	0.000	0.000	0.000
142	B	226	PRO	0	0.011	0.012	28.528	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	227	SER	0	0.089	0.047	24.495	0.001	0.001	0.000	0.000	0.000	0.000
144	B	228	LYS	1	0.971	0.960	21.406	0.130	0.130	0.000	0.000	0.000	0.000
145	B	229	THR	0	0.046	0.008	24.738	0.006	0.006	0.000	0.000	0.000	0.000
146	B	230	VAL	0	0.010	0.006	26.527	0.008	0.008	0.000	0.000	0.000	0.000
147	B	231	GLU	-1	-0.978	-0.991	26.810	-0.076	-0.076	0.000	0.000	0.000	0.000
148	B	232	ARG	1	0.921	0.964	23.152	0.133	0.133	0.000	0.000	0.000	0.000
149	B	233	PHE	0	0.056	0.033	28.989	0.006	0.006	0.000	0.000	0.000	0.000
150	B	234	LEU	0	0.004	-0.005	31.973	0.006	0.006	0.000	0.000	0.000	0.000
151	B	235	VAL	0	-0.035	-0.024	30.715	0.005	0.005	0.000	0.000	0.000	0.000
152	B	236	LYS	1	0.963	0.994	32.792	0.069	0.069	0.000	0.000	0.000	0.000
153	B	237	ALA	0	0.048	0.027	34.482	0.004	0.004	0.000	0.000	0.000	0.000
154	B	238	ALA	0	-0.021	-0.017	36.770	0.004	0.004	0.000	0.000	0.000	0.000
155	B	239	SER	0	-0.111	-0.055	36.705	0.003	0.003	0.000	0.000	0.000	0.000
156	B	240	LYS	1	0.929	0.968	38.495	0.054	0.054	0.000	0.000	0.000	0.000
157	B	241	ARG	1	0.835	0.928	41.158	0.044	0.044	0.000	0.000	0.000	0.000
158	B	242	ARG	1	0.886	0.923	42.018	0.028	0.028	0.000	0.000	0.000	0.000
159	B	243	PHE	0	0.001	-0.005	37.901	0.001	0.001	0.000	0.000	0.000	0.000
160	B	244	THR	0	0.000	-0.006	42.353	0.002	0.002	0.000	0.000	0.000	0.000
161	B	245	VAL	0	-0.004	0.005	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	246	ILE	0	-0.021	-0.016	39.158	0.003	0.003	0.000	0.000	0.000	0.000
163	B	247	LEU	0	-0.029	-0.008	33.018	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	248	ALA	0	0.040	0.023	34.960	0.004	0.004	0.000	0.000	0.000	0.000
165	B	249	SER	0	-0.023	-0.030	32.109	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	250	LEU	0	0.058	0.047	29.780	0.004	0.004	0.000	0.000	0.000	0.000
167	B	251	ASN	0	-0.025	-0.013	30.055	0.004	0.004	0.000	0.000	0.000	0.000
168	B	260	GLN	0	0.027	-0.004	32.329	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	261	PRO	0	0.068	0.044	30.660	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	262	TYR	0	0.114	0.055	28.074	0.000	0.000	0.000	0.000	0.000	0.000
171	B	263	ALA	0	0.025	0.011	30.565	0.000	0.000	0.000	0.000	0.000	0.000
172	B	264	ALA	0	-0.007	-0.008	27.909	0.001	0.001	0.000	0.000	0.000	0.000
173	B	265	LEU	0	0.026	0.021	29.659	0.000	0.000	0.000	0.000	0.000	0.000
174	B	266	ARG	1	0.906	0.951	31.077	0.026	0.026	0.000	0.000	0.000	0.000
175	B	267	LYS	1	0.952	0.993	32.841	0.020	0.020	0.000	0.000	0.000	0.000
176	B	268	LYS	1	0.959	0.968	27.563	0.062	0.062	0.000	0.000	0.000	0.000
177	B	269	LEU	0	0.057	0.027	33.718	0.000	0.000	0.000	0.000	0.000	0.000
178	B	270	ASN	0	0.022	0.008	36.151	0.000	0.000	0.000	0.000	0.000	0.000
179	B	271	ALA	0	-0.067	-0.023	36.494	0.002	0.002	0.000	0.000	0.000	0.000
180	B	272	ALA	0	-0.021	-0.005	36.681	0.001	0.001	0.000	0.000	0.000	0.000
181	B	273	GLY	0	0.044	0.043	38.719	0.000	0.000	0.000	0.000	0.000	0.000
182	B	274	VAL	0	-0.038	-0.007	38.885	0.001	0.001	0.000	0.000	0.000	0.000
183	B	275	SER	0	-0.018	0.016	40.268	0.001	0.001	0.000	0.000	0.000	0.000
184	B	276	THR	0	-0.017	-0.010	36.800	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	277	ILE	0	0.013	0.008	39.695	0.003	0.003	0.000	0.000	0.000	0.000
186	B	278	ASN	0	-0.039	-0.026	35.633	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	279	LEU	0	-0.019	0.006	37.897	0.003	0.003	0.000	0.000	0.000	0.000
188	B	280	ALA	0	-0.008	-0.003	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	281	SER	0	0.053	0.019	36.757	0.000	0.000	0.000	0.000	0.000	0.000
190	B	282	ASN	0	0.008	-0.005	38.651	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	283	GLY	0	0.033	0.024	42.252	0.000	0.000	0.000	0.000	0.000	0.000
192	B	284	LEU	0	-0.018	-0.017	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	285	MET	0	0.039	0.003	41.753	0.000	0.000	0.000	0.000	0.000	0.000
194	B	286	ALA	0	0.000	0.006	44.500	0.000	0.000	0.000	0.000	0.000	0.000
195	B	287	TYR	0	-0.009	-0.016	43.237	0.001	0.001	0.000	0.000	0.000	0.000
196	B	288	ILE	0	0.015	0.015	41.462	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	289	PRO	0	0.016	0.009	45.207	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	290	ARG	1	0.863	0.941	46.964	0.025	0.025	0.000	0.000	0.000	0.000
199	B	291	VAL	0	-0.047	-0.014	42.805	0.000	0.000	0.000	0.000	0.000	0.000
200	B	292	ASN	0	0.019	0.006	44.843	0.001	0.001	0.000	0.000	0.000	0.000
201	B	293	LYS	1	0.927	0.970	40.614	0.044	0.044	0.000	0.000	0.000	0.000
202	B	294	VAL	0	0.001	0.004	37.156	0.001	0.001	0.000	0.000	0.000	0.000
203	B	295	ILE	0	-0.016	0.007	33.665	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	296	PHE	0	0.019	-0.004	31.396	0.002	0.002	0.000	0.000	0.000	0.000
205	B	297	GLY	0	-0.008	-0.002	28.328	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	298	ALA	0	-0.004	0.014	28.541	0.002	0.002	0.000	0.000	0.000	0.000
207	B	299	LYS	1	0.820	0.890	22.414	0.123	0.123	0.000	0.000	0.000	0.000
208	B	300	ALA	0	0.032	0.007	24.457	-0.016	-0.016	0.000	0.000	0.000	0.000
209	B	301	VAL	0	0.035	0.028	26.921	0.011	0.011	0.000	0.000	0.000	0.000
210	B	302	TYR	0	0.025	0.020	27.765	-0.011	-0.011	0.000	0.000	0.000	0.000
211	B	303	GLN	0	0.056	0.024	32.088	0.008	0.008	0.000	0.000	0.000	0.000
212	B	304	ASN	0	0.015	0.014	34.941	0.000	0.000	0.000	0.000	0.000	0.000
213	B	305	GLY	0	0.008	-0.007	35.761	0.005	0.005	0.000	0.000	0.000	0.000
214	B	306	GLY	0	-0.014	0.042	34.632	0.002	0.002	0.000	0.000	0.000	0.000
215	B	307	LEU	0	-0.029	-0.028	31.327	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	308	LEU	0	-0.003	0.018	24.732	0.003	0.003	0.000	0.000	0.000	0.000
217	B	309	VAL	0	-0.009	-0.013	28.141	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	310	ASP	-1	-0.867	-0.951	25.702	-0.102	-0.102	0.000	0.000	0.000	0.000
219	B	311	SER	0	-0.005	0.014	27.862	0.007	0.007	0.000	0.000	0.000	0.000
220	B	312	GLY	0	0.037	0.046	29.828	0.002	0.002	0.000	0.000	0.000	0.000
221	B	313	ALA	0	-0.001	-0.001	31.788	0.003	0.003	0.000	0.000	0.000	0.000
222	B	314	CYS	0	0.025	0.012	33.657	0.003	0.003	0.000	0.000	0.000	0.000
223	B	315	ILE	0	0.014	0.012	36.062	0.003	0.003	0.000	0.000	0.000	0.000
224	B	316	ALA	0	-0.020	-0.017	36.582	0.003	0.003	0.000	0.000	0.000	0.000
225	B	317	ALA	0	0.001	-0.003	37.165	0.002	0.002	0.000	0.000	0.000	0.000
226	B	318	GLN	0	0.036	0.010	39.066	0.003	0.003	0.000	0.000	0.000	0.000
227	B	319	ALA	0	0.025	0.021	41.647	0.002	0.002	0.000	0.000	0.000	0.000
228	B	320	ALA	0	-0.043	-0.032	41.509	0.002	0.002	0.000	0.000	0.000	0.000
229	B	321	HIS	0	0.038	0.030	41.717	0.004	0.004	0.000	0.000	0.000	0.000
230	B	322	GLU	-1	-0.949	-0.955	45.293	-0.029	-0.029	0.000	0.000	0.000	0.000
231	B	323	TYR	0	-0.103	-0.049	46.951	0.003	0.003	0.000	0.000	0.000	0.000
232	B	324	LEU	0	-0.043	-0.026	48.173	0.001	0.001	0.000	0.000	0.000	0.000
233	B	325	LYS	1	0.786	0.906	44.277	0.031	0.031	0.000	0.000	0.000	0.000
234	B	326	PRO	0	0.017	0.009	43.165	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	327	VAL	0	-0.003	-0.009	37.664	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	328	ILE	0	-0.052	-0.031	35.777	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	329	ALA	0	0.033	0.013	32.673	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	330	LEU	0	-0.035	-0.017	29.989	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	331	CYS	0	-0.040	-0.023	28.161	-0.009	-0.009	0.000	0.000	0.000	0.000
240	B	332	GLY	0	0.040	0.033	26.595	0.006	0.006	0.000	0.000	0.000	0.000
241	B	333	VAL	0	0.080	0.027	27.277	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	334	TYR	0	0.045	0.024	20.483	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	335	LYS	1	0.811	0.905	22.631	0.152	0.152	0.000	0.000	0.000	0.000
244	B	336	PHE	0	0.005	-0.003	25.192	0.006	0.006	0.000	0.000	0.000	0.000
245	B	337	CYS	0	-0.038	0.021	25.802	-0.010	-0.010	0.000	0.000	0.000	0.000
246	B	338	PRO	0	0.024	0.028	27.323	0.011	0.011	0.000	0.000	0.000	0.000
247	B	339	GLU	-1	-0.882	-0.941	27.953	-0.128	-0.128	0.000	0.000	0.000	0.000
248	B	340	ASP	-1	-0.834	-0.924	31.525	-0.069	-0.069	0.000	0.000	0.000	0.000
249	B	341	PRO	0	-0.034	0.000	32.281	0.003	0.003	0.000	0.000	0.000	0.000
250	B	342	SER	0	-0.045	-0.070	34.443	0.003	0.003	0.000	0.000	0.000	0.000
251	B	343	ASP	-1	-0.949	-0.955	37.047	-0.056	-0.056	0.000	0.000	0.000	0.000
252	B	344	GLU	-1	-1.081	-1.026	33.191	-0.064	-0.064	0.000	0.000	0.000	0.000
253	B	374	THR	0	-0.070	-0.045	23.008	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	375	THR	0	-0.043	-0.033	23.411	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	376	ASP	-1	-0.770	-0.881	26.208	-0.060	-0.060	0.000	0.000	0.000	0.000
256	B	377	TYR	0	0.031	0.013	29.732	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	378	ILE	0	-0.060	-0.024	31.911	0.006	0.006	0.000	0.000	0.000	0.000
258	B	379	PRO	0	0.073	0.028	34.766	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	380	PRO	0	0.051	0.008	37.627	0.001	0.001	0.000	0.000	0.000	0.000
260	B	381	ASP	-1	-0.954	-0.971	38.928	-0.044	-0.044	0.000	0.000	0.000	0.000
261	B	382	LEU	0	-0.008	-0.001	38.239	0.002	0.002	0.000	0.000	0.000	0.000
262	B	383	VAL	0	-0.059	-0.029	35.991	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	384	ASP	-1	-0.813	-0.879	39.151	-0.047	-0.047	0.000	0.000	0.000	0.000
264	B	385	VAL	0	-0.078	-0.043	38.013	0.000	0.000	0.000	0.000	0.000	0.000
265	B	386	TYR	0	-0.011	-0.054	34.176	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	387	LEU	0	-0.029	-0.020	33.969	0.001	0.001	0.000	0.000	0.000	0.000
267	B	388	THR	0	0.019	0.012	31.410	-0.007	-0.007	0.000	0.000	0.000	0.000
268	B	389	ASN	0	0.050	0.011	29.035	0.004	0.004	0.000	0.000	0.000	0.000
269	B	390	LEU	0	0.032	0.017	31.137	0.003	0.003	0.000	0.000	0.000	0.000
270	B	391	GLY	0	0.013	0.020	34.291	0.006	0.006	0.000	0.000	0.000	0.000
271	B	392	PRO	0	-0.077	-0.058	36.043	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	393	GLN	0	0.017	0.016	36.081	0.004	0.004	0.000	0.000	0.000	0.000
273	B	394	THR	0	0.026	-0.007	38.911	0.001	0.001	0.000	0.000	0.000	0.000
274	B	395	ARG	1	1.018	0.992	39.367	0.053	0.053	0.000	0.000	0.000	0.000
275	B	396	HIS	0	0.007	0.009	40.276	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	397	HIS	0	0.047	0.050	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	398	LEU	0	-0.004	0.014	34.887	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	399	GLY	0	0.053	0.034	36.455	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	400	GLY	0	-0.005	-0.003	37.817	-0.002	-0.002	0.000	0.000	0.000	0.000
280	B	401	ILE	0	0.036	0.028	32.780	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	402	TYR	0	-0.051	-0.042	30.585	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	403	ALA	0	-0.029	-0.016	33.437	-0.005	-0.005	0.000	0.000	0.000	0.000
283	B	404	ASP	-1	-0.911	-0.942	34.720	-0.081	-0.081	0.000	0.000	0.000	0.000
284	B	405	HIS	0	-0.113	-0.069	29.408	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	406	TYR	0	-0.102	-0.069	26.383	-0.016	-0.016	0.000	0.000	0.000	0.000
286	B	407	LYS	1	0.930	0.993	31.055	0.097	0.097	0.000	0.000	0.000	0.000
287	B	408	ILE	0	0.017	0.011	32.637	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	409	GLU	-1	-0.888	-0.957	33.556	-0.088	-0.088	0.000	0.000	0.000	0.000
289	B	410	ASP	-1	-0.891	-0.925	28.675	-0.126	-0.126	0.000	0.000	0.000	0.000
290	B	411	ILE	0	-0.066	-0.046	29.340	-0.008	-0.008	0.000	0.000	0.000	0.000
291	B	412	GLY	0	-0.032	0.011	31.531	0.002	0.002	0.000	0.000	0.000	0.000
292	B	413	PHE	0	-0.016	-0.025	34.307	0.006	0.006	0.000	0.000	0.000	0.000
293	B	414	SER	0	0.019	0.013	35.637	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	415	LEU	0	-0.034	-0.012	37.510	0.005	0.005	0.000	0.000	0.000	0.000
295	B	416	GLN	0	-0.031	-0.030	39.132	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	417	VAL	0	-0.048	-0.010	40.346	0.002	0.002	0.000	0.000	0.000	0.000
297	B	418	GLY	0	0.019	0.002	43.075	0.001	0.001	0.000	0.000	0.000	0.000
298	B	419	GLU	-1	-0.968	-0.993	46.098	-0.045	-0.045	0.000	0.000	0.000	0.000

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