FMO DATABASE

FMODB ID: 538GZ

Calculation Name: 1MWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MWK

Chain ID: A

ChEMBL ID:

UniProt ID: P11904

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4625759.83027
FMO2-HF: Nuclear repulsion	4500630.08354
FMO2-HF: Total energy	-125129.74673
FMO2-MP2: Total energy	-125496.773801

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.
-10.895	-3.04	12.737	-6.307	-14.28	-0.049

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 : -0.049 / q_NPA : -0.022

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	VAL	0	-0.029	-0.015	2.383	-3.861	-1.308	2.795	-1.852	-3.495	-0.020
4	A	4	PHE	0	0.004	0.004	4.508	0.300	0.458	-0.001	-0.032	-0.125	0.000
5	A	5	ILE	0	-0.025	-0.041	7.685	0.180	0.180	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.749	-0.863	10.595	-0.292	-0.292	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.783	-0.884	14.114	-0.502	-0.502	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.091	0.059	15.740	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.010	-0.012	19.242	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.016	-0.021	21.509	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.083	-0.038	18.342	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.022	0.012	12.560	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.828	0.916	13.400	0.336	0.336	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	-0.010	7.742	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.040	0.010	7.656	0.272	0.272	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.045	-0.030	2.351	-1.741	-0.952	2.750	-0.838	-2.701	0.001
17	A	17	GLN	0	0.017	0.004	2.454	0.128	0.888	0.349	-0.313	-0.796	-0.001
18	A	18	GLU	-1	-0.789	-0.870	2.355	-0.801	0.675	2.169	-1.560	-2.084	-0.025
19	A	19	SER	0	-0.040	-0.038	4.718	-0.387	-0.330	-0.001	-0.003	-0.052	0.000
20	A	20	ASP	-1	-0.780	-0.865	7.005	0.553	0.553	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.020	-0.014	8.003	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.095	-0.057	8.634	-0.128	-0.128	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.005	0.018	6.664	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.812	0.899	6.497	-0.828	-0.828	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.004	-0.022	7.725	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.009	0.005	10.287	0.137	0.137	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.013	0.011	12.188	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.010	0.008	13.926	0.031	0.031	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.014	-0.007	16.041	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.039	0.011	18.192	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.046	-0.022	20.382	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.004	0.009	17.463	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.841	0.932	23.214	0.133	0.133	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.819	0.884	25.451	0.156	0.156	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.897	-0.961	26.868	-0.103	-0.103	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.001	0.018	25.226	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.014	0.017	25.606	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.022	0.005	27.360	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.012	-0.021	27.370	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.055	-0.021	29.514	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.024	0.005	28.617	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.859	-0.908	29.071	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.872	0.929	26.910	0.066	0.066	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.972	0.978	19.872	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.011	-0.004	22.855	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.022	0.016	15.867	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.008	0.005	20.482	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.044	-0.020	15.525	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.025	-0.010	20.202	0.033	0.033	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.012	17.808	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.064	-0.027	20.812	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.023	-0.010	23.244	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.871	-0.903	25.740	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.007	-0.003	24.289	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.047	-0.054	21.767	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.017	0.008	22.100	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.019	-0.008	19.657	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.882	-0.933	21.630	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.016	0.012	23.653	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.037	0.017	24.823	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.018	0.007	26.625	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.021	0.016	25.790	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.894	-0.974	27.160	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.063	-0.052	29.495	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.005	0.014	24.246	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.008	0.010	26.679	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.019	-0.005	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.049	-0.021	22.776	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.012	-0.012	25.931	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.089	0.034	25.190	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.002	0.003	24.773	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.043	0.017	18.217	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.039	0.018	19.078	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.091	-0.069	20.143	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.077	-0.042	22.115	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.724	-0.854	20.529	-0.303	-0.303	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.009	-0.008	19.676	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.053	-0.009	16.683	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.046	0.019	15.036	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.027	-0.020	14.917	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.012	-0.005	15.648	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.023	0.015	10.510	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.017	0.001	10.932	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.013	0.030	11.450	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.001	0.002	11.459	0.066	0.066	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.034	0.012	5.504	0.113	0.113	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	0.002	8.410	0.167	0.167	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.087	-0.047	10.758	0.100	0.100	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.045	-0.029	7.434	0.148	0.148	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.009	-0.004	9.234	0.097	0.097	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.040	-0.012	2.719	-0.583	-0.852	2.977	-0.556	-2.152	-0.001
92	A	92	PRO	0	-0.025	-0.002	4.468	-0.463	-0.348	-0.001	-0.016	-0.098	0.000
93	A	93	VAL	0	0.015	0.006	5.518	-0.428	-0.428	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.014	-0.020	3.676	0.018	0.239	0.001	-0.032	-0.189	0.000
95	A	95	GLU	-1	-0.841	-0.905	5.407	-0.827	-0.827	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.025	-0.008	2.100	-2.735	-1.496	1.699	-0.897	-2.041	-0.003
97	A	97	ASP	-1	-0.818	-0.895	3.589	0.397	1.120	0.002	-0.176	-0.548	0.000
98	A	98	ILE	0	-0.013	-0.029	5.178	-0.928	-1.009	-0.001	-0.023	0.105	0.000
99	A	99	VAL	0	0.009	0.006	7.576	0.397	0.397	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.053	0.000	10.436	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.059	0.017	12.932	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.029	-0.015	16.510	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.041	0.021	20.140	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.084	0.047	23.085	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.036	-0.028	24.771	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.903	-0.920	24.088	-0.196	-0.196	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.009	-0.016	18.847	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.035	0.022	23.312	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.770	-0.882	26.900	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.925	0.937	30.384	0.118	0.118	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.053	-0.015	32.787	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.037	-0.026	30.179	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.003	0.019	28.791	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.012	0.007	24.066	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.033	0.006	25.917	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.000	-0.021	23.735	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.942	-0.956	23.973	-0.179	-0.179	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.022	-0.024	23.999	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.036	0.019	19.235	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.824	-0.896	19.675	-0.347	-0.347	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.910	0.975	20.319	0.201	0.201	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.814	0.897	15.781	0.453	0.453	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.837	0.900	15.606	0.307	0.307	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.025	-0.010	16.236	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.023	0.015	18.084	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.012	-0.009	13.162	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.840	0.920	12.134	0.580	0.580	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.747	0.892	16.108	0.357	0.357	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.972	0.986	16.015	0.232	0.232	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.014	0.001	14.215	0.048	0.048	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.011	0.016	15.972	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.006	-0.004	15.588	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	-0.021	18.248	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.026	-0.023	20.694	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.016	-0.005	17.031	0.026	0.026	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.923	-0.948	12.595	-0.341	-0.341	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.002	-0.009	11.993	0.042	0.042	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.044	0.026	4.296	-0.060	0.054	-0.001	-0.009	-0.104	0.000
139	A	139	THR	0	-0.068	-0.032	7.668	0.258	0.258	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.013	0.009	7.352	-0.416	-0.416	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.772	0.871	6.729	1.176	1.176	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.874	-0.942	7.596	-0.334	-0.334	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.061	-0.027	8.816	-0.287	-0.287	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.912	0.971	10.276	0.589	0.589	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.010	-0.010	13.154	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.016	0.006	12.750	0.042	0.042	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.006	-0.003	16.694	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.884	-0.974	18.598	-0.282	-0.282	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.031	-0.038	19.347	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.009	-0.006	20.802	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.026	0.017	15.941	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.006	0.012	18.025	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.010	0.000	19.457	0.020	0.020	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.019	-0.012	16.377	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.931	-0.970	17.727	-0.113	-0.113	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.020	0.008	20.444	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.008	-0.007	22.150	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.031	-0.018	18.295	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.979	-0.976	22.796	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.079	-0.031	25.968	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.881	-0.963	27.803	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.871	-0.917	27.150	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.055	-0.029	29.426	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.862	-0.935	30.813	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.033	-0.026	30.817	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.033	0.013	25.803	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.007	-0.003	29.243	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.010	-0.001	24.011	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.018	-0.017	28.159	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.806	-0.876	24.139	-0.153	-0.153	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.002	0.017	27.714	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.065	0.028	27.772	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.014	-0.023	28.182	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.067	-0.054	29.566	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.005	0.021	27.528	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.011	0.011	30.035	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.855	-0.929	25.356	-0.172	-0.172	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.035	-0.025	28.570	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.006	-0.008	26.404	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.026	-0.014	28.771	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.018	-0.023	24.076	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.010	0.020	27.551	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.077	0.030	26.314	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.805	0.897	23.439	0.036	0.036	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.035	-0.006	19.248	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.008	-0.002	22.591	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.004	-0.009	25.261	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.049	-0.015	23.593	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.015	-0.003	27.727	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.819	0.911	30.611	0.089	0.089	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.024	0.011	26.502	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.051	-0.027	30.117	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.057	0.039	30.346	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.808	-0.885	31.086	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.013	-0.010	31.570	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.099	-0.054	32.596	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.023	-0.014	34.276	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.084	0.037	32.968	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.006	0.012	31.991	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.006	0.002	33.984	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.001	0.028	35.603	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	-0.002	37.911	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.014	-0.005	35.521	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.065	-0.053	38.281	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.055	0.039	40.418	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.025	-0.009	41.053	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.874	0.926	36.287	0.070	0.070	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.895	-0.945	42.701	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.032	0.003	45.730	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.024	-0.018	44.197	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.057	-0.019	47.094	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.020	-0.001	41.631	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.029	0.022	42.612	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.982	0.983	39.443	0.060	0.060	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.011	0.006	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.978	1.007	30.013	0.091	0.091	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.023	0.006	35.285	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.026	-0.025	37.425	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.001	-0.011	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.077	0.054	30.148	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.011	0.004	35.536	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.008	-0.009	38.054	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.885	-0.950	33.058	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.825	-0.896	36.012	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.031	-0.023	37.723	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.053	0.016	37.116	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.022	0.000	33.200	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	HIS	1	0.853	0.935	37.299	0.033	0.033	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.948	0.978	37.689	0.049	0.049	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.938	0.964	40.813	0.036	0.036	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.858	-0.922	43.395	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.036	-0.008	45.187	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.045	0.024	47.164	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.039	-0.019	38.863	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.008	-0.011	43.580	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.823	0.903	46.403	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.054	-0.032	46.045	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.786	0.892	38.820	0.032	0.032	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.047	-0.024	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.013	0.003	48.275	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.743	-0.892	51.579	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.813	-0.875	53.007	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.058	-0.049	54.567	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.906	0.944	50.373	0.033	0.033	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.021	0.014	48.734	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.009	0.008	50.079	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ILE	0	0.034	0.022	50.659	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.012	-0.017	45.375	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.040	-0.034	46.741	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.963	-0.980	47.497	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.013	0.019	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.033	-0.003	41.983	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.008	-0.018	43.878	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.837	-0.898	45.875	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.016	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.016	-0.009	39.148	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.935	0.985	41.857	0.037	0.037	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.855	0.920	43.795	0.046	0.046	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.040	-0.007	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.869	-0.958	39.564	-0.050	-0.050	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.005	0.001	40.676	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.793	0.889	38.244	0.078	0.078	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.031	0.021	35.408	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.006	-0.001	37.871	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.041	-0.032	40.181	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.004	0.017	35.279	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.021	0.005	34.405	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.044	-0.010	37.738	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.881	-0.925	37.951	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.067	-0.038	32.090	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.015	-0.023	37.173	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.014	0.017	37.353	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.034	-0.003	33.908	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.026	-0.039	33.497	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.003	0.018	31.137	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.005	0.000	31.876	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	MET	0	0.023	0.027	24.226	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.046	-0.015	29.433	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.014	0.000	23.277	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.114	0.069	25.441	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	GLY	0	-0.050	-0.033	26.411	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.019	-0.036	28.094	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.012	0.019	29.099	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.848	-0.930	31.158	-0.049	-0.049	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.108	-0.061	33.682	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.043	0.029	32.755	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.032	0.013	34.148	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.878	-0.944	35.671	-0.040	-0.040	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.010	-0.002	39.363	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.036	0.010	34.698	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.833	0.951	37.282	0.037	0.037	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.924	0.960	38.854	0.038	0.038	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.025	-0.021	40.444	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.033	-0.039	36.960	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.092	-0.030	40.253	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.009	0.038	35.085	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.828	0.879	38.029	0.023	0.023	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.796	-0.913	36.760	-0.033	-0.033	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.846	-0.886	34.374	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.872	0.932	33.282	0.035	0.035	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.012	-0.005	33.017	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.033	0.016	27.834	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.859	0.883	28.651	0.051	0.051	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.027	0.011	23.288	0.008	0.008	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.025	-0.008	23.295	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.048	-0.024	18.897	0.027	0.027	0.000	0.000	0.000	0.000
307	A	307	SER	0	-0.076	-0.048	18.476	0.009	0.009	0.000	0.000	0.000	0.000
308	A	308	GLN	0	-0.011	-0.019	17.679	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.010	-0.005	13.546	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.730	-0.845	15.042	-0.171	-0.171	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.020	0.019	15.522	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.037	0.000	10.119	-0.022	-0.022	0.000	0.000	0.000	0.000
313	A	313	ASN	0	0.030	0.035	11.344	-0.103	-0.103	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.043	0.026	12.667	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.078	-0.042	11.337	0.014	0.014	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.041	-0.027	5.855	0.050	0.050	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.027	-0.018	9.881	0.031	0.031	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.049	-0.003	12.803	0.049	0.049	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.021	-0.014	10.982	0.060	0.060	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.074	-0.026	6.600	-0.237	-0.237	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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