FMO DATABASE

FMODB ID: 37QVL

Calculation Name: 3P91-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P91

Chain ID: A

ChEMBL ID:

UniProt ID: C4M9R9

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2946445.237998
FMO2-HF: Nuclear repulsion	2850446.752439
FMO2-HF: Total energy	-95998.485559
FMO2-MP2: Total energy	-96270.70706

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:MET)

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

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.
-6.911	-5.087	0.004	-0.709	-1.118	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.041

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	ALA	0	0.009	0.023	3.817	-2.335	-0.904	-0.004	-0.635	-0.793	0.002
4	A	4	PHE	0	0.029	0.004	5.838	0.320	0.320	0.000	0.000	0.000	0.000
5	A	5	HIS	1	0.781	0.860	7.021	0.642	0.642	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.001	0.009	8.899	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.803	0.898	12.410	0.269	0.269	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.028	0.008	15.294	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.851	0.921	18.891	0.275	0.275	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.853	-0.930	21.552	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.003	0.010	22.330	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.004	-0.013	23.275	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.021	0.004	23.106	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.091	0.025	19.723	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.801	0.896	23.424	0.089	0.089	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.896	0.941	26.042	0.121	0.121	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.032	0.037	24.361	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.027	0.016	23.548	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.802	-0.886	26.638	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.012	-0.006	30.079	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.014	0.008	25.139	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.871	0.926	29.238	0.109	0.109	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.114	-0.052	30.707	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.048	-0.026	32.595	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.018	0.013	28.852	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.877	-0.921	29.968	-0.115	-0.115	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.868	0.915	26.659	0.125	0.125	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.042	0.026	23.739	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.050	0.032	21.016	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.008	-0.007	18.612	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.814	-0.883	17.512	-0.479	-0.479	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.066	-0.020	13.261	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.050	-0.005	13.158	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.842	-0.944	11.704	-0.997	-0.997	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.000	0.003	12.994	0.039	0.039	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.005	0.010	15.487	0.069	0.069	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.042	-0.039	15.869	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.011	0.010	18.209	0.049	0.049	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.002	-0.005	21.049	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.020	0.036	23.861	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	CYS	0	0.006	0.010	26.851	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.033	0.020	29.068	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.714	-0.823	31.902	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.008	-0.026	33.355	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.109	-0.066	35.191	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.101	-0.051	33.281	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.051	-0.025	37.420	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.083	-0.056	37.047	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.002	0.004	31.110	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.017	0.009	29.208	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.021	-0.031	28.247	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.014	-0.015	23.904	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.016	0.014	21.179	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	-0.004	20.268	0.036	0.036	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.841	-0.926	19.772	-0.322	-0.322	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.024	-0.006	15.335	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.852	-0.918	17.766	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.034	-0.001	20.470	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.082	-0.053	16.276	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.866	-0.932	17.671	-0.182	-0.182	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.862	-0.911	12.082	-0.237	-0.237	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.008	-0.005	12.257	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.004	0.001	4.475	0.052	0.168	-0.001	-0.003	-0.113	0.000
64	A	64	CYS	0	0.011	0.015	8.594	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.005	0.024	3.639	-0.141	0.128	0.011	-0.042	-0.237	0.000
66	A	66	LYS	1	0.804	0.893	7.020	1.458	1.458	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.034	0.015	9.598	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.051	-0.010	9.828	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.005	-0.014	13.254	0.050	0.050	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.029	-0.019	13.182	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.098	0.062	17.222	0.034	0.034	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.037	-0.031	18.121	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.025	0.013	22.035	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.070	0.029	24.875	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.013	0.015	26.353	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.029	-0.026	24.806	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.050	0.035	20.562	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.014	-0.018	23.885	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.871	0.931	26.999	0.070	0.070	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.008	0.009	21.001	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.035	0.007	21.401	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.792	0.891	24.816	0.095	0.095	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.055	-0.011	25.480	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.041	-0.008	21.146	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.775	-0.876	25.766	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.058	-0.050	26.170	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.899	-0.943	26.301	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.112	-0.028	23.064	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.089	0.024	19.959	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.049	-0.021	18.275	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.007	-0.007	12.327	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.000	0.000	13.411	0.049	0.049	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.838	-0.904	7.741	-0.387	-0.387	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.047	0.029	8.639	0.180	0.180	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.917	0.940	5.181	-3.183	-3.110	-0.001	-0.012	-0.059	0.000
96	A	96	LYS	1	0.835	0.889	5.086	-0.406	-0.471	-0.001	-0.017	0.084	0.000
97	A	97	DVA	0	0.075	0.037	7.528	0.114	0.114	0.000	0.000	0.000	0.000
98	A	98	DAS	-1	-0.874	-0.925	9.481	-0.151	-0.151	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.885	-0.938	11.723	-0.166	-0.166	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.001	0.006	13.631	0.055	0.055	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.009	0.006	12.939	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.071	-0.042	10.386	0.112	0.112	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.021	0.015	13.879	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.026	-0.035	12.580	0.069	0.069	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.040	0.025	16.598	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.006	-0.003	17.501	0.043	0.043	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.770	-0.884	19.915	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.042	0.015	22.695	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.011	-0.001	23.481	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.054	-0.019	25.515	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.833	0.905	24.740	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.026	-0.027	18.072	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.035	0.004	20.447	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.966	0.977	14.458	-0.317	-0.317	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.002	0.006	17.754	0.014	0.014	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.009	0.002	16.524	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.023	0.002	17.511	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.020	-0.016	17.620	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.038	-0.006	14.736	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.075	-0.047	19.162	0.041	0.041	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.882	-0.936	21.657	-0.256	-0.256	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.107	-0.053	22.877	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.854	-0.919	24.465	-0.221	-0.221	0.000	0.000	0.000	0.000
124	A	124	DAL	0	-0.082	-0.062	26.652	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.906	-0.908	26.637	-0.221	-0.221	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.053	-0.035	25.728	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.036	-0.028	27.482	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.905	-0.950	28.334	-0.238	-0.238	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.050	-0.020	30.602	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.047	-0.022	32.979	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.886	-0.946	35.973	-0.142	-0.142	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.059	-0.049	37.945	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.036	-0.018	40.562	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.011	0.019	42.641	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.798	-0.889	44.323	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.001	-0.011	46.759	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.019	0.003	40.475	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.018	0.016	43.533	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.014	-0.008	40.703	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.018	0.009	42.518	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.033	0.023	42.042	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.019	-0.034	37.873	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.025	0.011	40.601	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.845	-0.934	42.126	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.033	0.015	41.629	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.008	0.000	39.339	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.833	0.918	42.890	0.054	0.054	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.049	0.041	46.293	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.013	-0.024	43.855	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.783	0.898	42.562	0.072	0.072	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.791	-0.893	47.028	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.006	-0.011	49.235	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.057	-0.042	46.705	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.046	-0.009	49.137	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.044	-0.026	52.076	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.044	0.020	52.838	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.834	-0.901	53.260	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.938	-0.968	48.294	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.106	-0.059	48.618	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.006	0.000	46.836	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.031	-0.017	49.431	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.003	-0.010	46.091	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.026	0.013	50.195	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.065	-0.025	49.910	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.034	0.023	52.041	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.838	0.913	51.906	0.062	0.062	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.000	-0.001	53.773	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.918	-0.960	54.257	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.001	-0.001	48.966	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.002	0.000	52.298	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.019	0.001	47.992	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.016	-0.018	52.324	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.011	0.002	52.305	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.810	0.892	54.402	0.044	0.044	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.087	0.070	56.528	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.049	-0.044	57.114	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.061	-0.024	57.242	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.055	-0.015	58.319	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.807	-0.891	59.383	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.015	-0.003	54.571	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.003	-0.011	56.158	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.028	0.002	52.164	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.023	-0.005	54.103	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.024	-0.006	49.673	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.042	0.017	53.647	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.037	-0.009	51.338	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	GLY	0	0.007	-0.010	46.076	0.001	0.001	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.027	0.000	46.196	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.029	-0.019	44.331	0.003	0.003	0.000	0.000	0.000	0.000
190	A	197	ILE	0	0.024	-0.001	46.761	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.871	-0.919	42.313	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	199	HIS	0	-0.001	-0.021	46.725	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	200	ASN	0	-0.091	-0.056	46.998	0.003	0.003	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.819	0.890	49.780	0.077	0.077	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.833	-0.896	51.628	-0.060	-0.060	0.000	0.000	0.000	0.000
196	A	203	VAL	0	-0.005	0.006	49.151	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	THR	0	-0.024	-0.036	51.968	0.002	0.002	0.000	0.000	0.000	0.000
198	A	205	ALA	0	-0.003	0.024	48.856	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	SER	0	0.042	0.027	50.184	0.001	0.001	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.020	0.005	44.608	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.079	0.038	44.260	0.003	0.003	0.000	0.000	0.000	0.000
202	A	209	LEU	0	0.020	0.003	44.637	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	210	LYS	1	0.907	0.956	41.165	0.077	0.077	0.000	0.000	0.000	0.000
204	A	211	GLN	0	-0.016	-0.005	38.946	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.031	0.015	40.195	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.035	-0.045	41.380	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	GLU	-1	-0.790	-0.866	37.565	-0.086	-0.086	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.042	0.012	36.444	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.040	0.022	36.730	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.764	0.870	36.462	0.088	0.088	0.000	0.000	0.000	0.000
211	A	218	SER	0	0.015	-0.005	33.159	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	219	ALA	0	-0.011	-0.006	34.075	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	220	PRO	0	-0.027	-0.014	32.752	0.000	0.000	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.020	-0.004	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.018	0.015	31.768	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.888	-0.916	34.578	-0.091	-0.091	0.000	0.000	0.000	0.000
217	A	224	ASN	0	-0.085	-0.046	37.669	0.011	0.011	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.007	0.004	37.348	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	226	LYS	1	0.864	0.930	36.394	0.132	0.132	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.006	-0.006	39.121	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	228	SER	0	0.014	-0.002	39.383	0.003	0.003	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.005	0.002	41.779	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	SER	0	0.042	-0.006	43.597	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	GLY	0	-0.013	0.011	46.305	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	GLN	0	-0.041	-0.036	48.371	0.003	0.003	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.007	0.005	43.336	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	PRO	0	-0.009	-0.017	39.725	0.003	0.003	0.000	0.000	0.000	0.000
228	A	235	LEU	0	0.002	0.027	40.903	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	236	ILE	0	0.015	0.013	35.858	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	237	MET	0	-0.049	-0.009	37.569	0.006	0.006	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.828	-0.896	33.392	-0.153	-0.153	0.000	0.000	0.000	0.000
232	A	239	PHE	0	0.056	0.010	32.776	0.011	0.011	0.000	0.000	0.000	0.000
233	A	240	LYS	1	0.895	0.940	30.106	0.155	0.155	0.000	0.000	0.000	0.000
234	A	241	GLY	0	0.066	0.047	29.417	0.011	0.011	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.954	-0.976	26.739	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	243	ALA	0	0.008	0.013	23.581	0.003	0.003	0.000	0.000	0.000	0.000
237	A	244	CYS	0	-0.035	-0.036	23.795	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	245	VAL	0	-0.043	-0.018	25.895	0.024	0.024	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.024	0.020	27.638	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	247	LYS	1	0.848	0.904	29.856	0.182	0.182	0.000	0.000	0.000	0.000
241	A	248	PHE	0	0.035	0.019	32.160	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	249	TYR	0	0.021	0.018	32.518	0.005	0.005	0.000	0.000	0.000	0.000
243	A	250	LEU	0	-0.001	-0.006	37.101	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	ALA	0	0.040	0.016	40.322	0.004	0.004	0.000	0.000	0.000	0.000
245	A	252	PRO	0	0.029	0.024	43.087	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	LYS	1	0.827	0.909	44.405	0.085	0.085	0.000	0.000	0.000	0.000
247	A	254	PHE	0	0.029	0.022	49.125	0.002	0.002	0.000	0.000	0.000	0.000

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