FMO DATABASE

FMODB ID: 6513Z

Calculation Name: 1MW7-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MW7

Chain ID: A

ChEMBL ID:

UniProt ID: O24970

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2525173.146581
FMO2-HF: Nuclear repulsion	2438610.233471
FMO2-HF: Total energy	-86562.91311
FMO2-MP2: Total energy	-86814.781101

3D Structure Molmil

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:21:LYS)

Summations of interaction energy for fragment #1(A:21:LYS)

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.
-460.81	-456.979	0.128	-1.301	-2.658	-0.006

Interaction energy analysis for fragmet #1(A:21:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.898 / q_NPA : 1.930

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	23	PHE	0	0.048	0.020	3.813	5.783	7.453	-0.004	-0.716	-0.950	-0.002
4	A	24	PRO	0	0.014	-0.005	2.931	7.090	7.966	0.132	-0.295	-0.712	-0.002
5	A	25	LYS	1	0.862	0.943	3.338	105.531	106.046	0.003	-0.117	-0.401	-0.001
207	A	227	GLU	-1	-0.880	-0.952	4.070	-77.083	-76.929	-0.001	-0.032	-0.121	0.000
208	A	228	ASP	-1	-1.040	-1.015	4.370	-115.659	-115.345	-0.001	-0.026	-0.287	0.000
210	A	230	ASP	-1	-0.915	-0.968	3.876	-96.771	-96.469	-0.001	-0.115	-0.187	-0.001
6	A	26	LEU	0	0.040	0.019	6.482	7.555	7.555	0.000	0.000	0.000	0.000
7	A	27	ALA	0	-0.001	-0.007	8.446	5.617	5.617	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.806	0.907	7.845	60.988	60.988	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.073	0.037	10.707	3.812	3.812	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.044	-0.023	12.616	3.042	3.042	0.000	0.000	0.000	0.000
11	A	31	THR	0	-0.058	-0.047	13.074	2.434	2.434	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.005	0.002	14.774	1.758	1.758	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.039	0.025	16.612	1.857	1.857	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.014	-0.003	18.456	1.613	1.613	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.849	0.930	19.258	27.415	27.415	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-0.972	-0.984	20.577	-27.145	-27.145	0.000	0.000	0.000	0.000
17	A	37	GLY	0	0.014	0.008	22.979	0.599	0.599	0.000	0.000	0.000	0.000
18	A	38	GLY	0	-0.015	0.008	24.067	0.775	0.775	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.030	-0.053	22.940	-0.937	-0.937	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.831	-0.883	24.003	-22.047	-22.047	0.000	0.000	0.000	0.000
21	A	41	PRO	0	-0.009	-0.014	22.894	0.110	0.110	0.000	0.000	0.000	0.000
22	A	42	ASP	-1	-0.893	-0.939	24.974	-20.795	-20.795	0.000	0.000	0.000	0.000
23	A	43	THR	0	-0.041	-0.024	28.199	0.351	0.351	0.000	0.000	0.000	0.000
24	A	44	ASN	0	-0.022	-0.006	22.214	-0.286	-0.286	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.045	0.006	23.852	-0.870	-0.870	0.000	0.000	0.000	0.000
26	A	46	LYS	1	0.991	1.003	20.066	27.794	27.794	0.000	0.000	0.000	0.000
27	A	47	LEU	0	0.017	0.012	18.566	-1.839	-1.839	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.868	0.922	19.370	21.878	21.878	0.000	0.000	0.000	0.000
29	A	49	THR	0	0.034	0.019	17.801	-0.638	-0.638	0.000	0.000	0.000	0.000
30	A	50	ALA	0	-0.011	0.001	15.098	-1.824	-1.824	0.000	0.000	0.000	0.000
31	A	51	ILE	0	-0.038	-0.038	15.177	-2.112	-2.112	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.010	0.005	16.623	-0.981	-0.981	0.000	0.000	0.000	0.000
33	A	53	ASN	0	0.050	0.016	12.801	-0.482	-0.482	0.000	0.000	0.000	0.000
34	A	54	ALA	0	-0.017	-0.017	11.748	-2.777	-2.777	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.886	0.932	12.577	28.086	28.086	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.037	0.036	14.823	0.350	0.350	0.000	0.000	0.000	0.000
37	A	57	GLN	0	-0.029	0.006	8.192	-3.760	-3.760	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.003	-0.009	10.756	2.986	2.986	0.000	0.000	0.000	0.000
39	A	59	MET	0	-0.070	-0.018	9.027	0.142	0.142	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.022	0.015	11.731	3.261	3.261	0.000	0.000	0.000	0.000
41	A	61	LYS	1	0.894	0.945	14.619	26.749	26.749	0.000	0.000	0.000	0.000
42	A	62	ASP	-1	-0.820	-0.924	17.071	-28.197	-28.197	0.000	0.000	0.000	0.000
43	A	63	ASN	0	-0.057	-0.034	11.465	-0.777	-0.777	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.054	0.026	13.605	-0.510	-0.510	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.849	-0.898	15.249	-26.221	-26.221	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.011	-0.003	14.698	0.815	0.815	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.047	-0.026	13.197	0.043	0.043	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.034	0.014	15.153	0.779	0.779	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.827	0.888	18.782	26.846	26.846	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.911	0.983	12.272	40.307	40.307	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.081	0.060	17.995	0.275	0.275	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.032	-0.008	19.371	1.232	1.232	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.068	-0.058	19.073	0.708	0.708	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.932	0.957	20.202	24.557	24.557	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.876	-0.943	15.468	-31.487	-31.487	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.023	0.015	15.684	-2.080	-2.080	0.000	0.000	0.000	0.000
57	A	77	ASN	0	-0.099	-0.045	17.931	0.910	0.910	0.000	0.000	0.000	0.000
58	A	78	LEU	0	-0.007	-0.004	12.532	-0.310	-0.310	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.030	-0.013	16.057	1.985	1.985	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.893	-0.954	15.566	-36.468	-36.468	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.035	-0.021	16.107	2.275	2.275	0.000	0.000	0.000	0.000
62	A	82	THR	0	0.002	0.007	16.327	-2.018	-2.018	0.000	0.000	0.000	0.000
63	A	83	TYR	0	0.009	-0.002	15.630	1.680	1.680	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.741	-0.857	17.909	-27.602	-27.602	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.004	-0.014	18.350	0.230	0.230	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.919	0.976	19.316	24.129	24.129	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.030	0.000	18.146	-0.547	-0.547	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.002	-0.006	20.201	1.778	1.778	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.016	-0.004	19.713	-0.328	-0.328	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.032	0.037	23.163	0.179	0.179	0.000	0.000	0.000	0.000
71	A	91	VAL	0	0.029	0.034	16.688	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	92	LEU	0	-0.055	-0.034	19.634	0.479	0.479	0.000	0.000	0.000	0.000
73	A	93	ILE	0	0.023	-0.001	14.110	-1.236	-1.236	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.021	-0.009	15.867	1.670	1.670	0.000	0.000	0.000	0.000
75	A	95	MET	0	-0.020	-0.001	12.585	-2.736	-2.736	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.779	-0.866	13.418	-34.475	-34.475	0.000	0.000	0.000	0.000
77	A	97	CYS	0	-0.031	-0.003	11.724	-3.862	-3.862	0.000	0.000	0.000	0.000
78	A	98	MET	0	-0.003	0.011	10.995	2.307	2.307	0.000	0.000	0.000	0.000
79	A	99	THR	0	0.007	-0.010	11.073	-3.245	-3.245	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.798	-0.873	13.435	-36.785	-36.785	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.028	-0.023	15.191	2.771	2.771	0.000	0.000	0.000	0.000
82	A	102	PRO	0	0.088	0.040	16.237	-1.084	-1.084	0.000	0.000	0.000	0.000
83	A	103	THR	0	-0.018	-0.008	17.951	-0.263	-0.263	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.800	0.871	11.905	42.351	42.351	0.000	0.000	0.000	0.000
85	A	105	THR	0	0.021	0.007	12.946	0.052	0.052	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.016	-0.011	14.880	-0.410	-0.410	0.000	0.000	0.000	0.000
87	A	107	ALA	0	-0.020	-0.007	18.066	0.742	0.742	0.000	0.000	0.000	0.000
88	A	108	ASN	0	-0.004	0.007	11.881	3.031	3.031	0.000	0.000	0.000	0.000
89	A	109	LEU	0	0.082	0.049	13.113	-0.173	-0.173	0.000	0.000	0.000	0.000
90	A	110	LYS	1	0.906	0.963	15.884	29.136	29.136	0.000	0.000	0.000	0.000
91	A	111	SER	0	-0.067	-0.034	16.080	0.728	0.728	0.000	0.000	0.000	0.000
92	A	112	TYR	0	-0.046	-0.051	11.016	1.205	1.205	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.072	0.031	15.254	0.278	0.278	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.090	-0.058	17.814	2.236	2.236	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.925	0.972	14.281	39.624	39.624	0.000	0.000	0.000	0.000
96	A	116	THR	0	-0.039	-0.024	16.969	-0.464	-0.464	0.000	0.000	0.000	0.000
97	A	117	GLN	0	0.033	0.017	19.367	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	118	GLY	0	0.035	0.025	22.215	-0.159	-0.159	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.002	0.013	18.848	-0.124	-0.124	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.085	-0.040	20.843	0.801	0.801	0.000	0.000	0.000	0.000
101	A	121	ILE	0	0.011	0.012	19.127	-0.427	-0.427	0.000	0.000	0.000	0.000
102	A	122	VAL	0	-0.057	-0.026	20.787	1.369	1.369	0.000	0.000	0.000	0.000
103	A	123	PRO	0	-0.017	-0.007	23.174	-0.767	-0.767	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.001	-0.021	21.756	-0.158	-0.158	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.037	0.018	24.877	1.008	1.008	0.000	0.000	0.000	0.000
106	A	126	SER	0	-0.077	-0.050	24.792	0.917	0.917	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.070	-0.046	20.453	0.508	0.508	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.913	-0.953	24.521	-21.446	-21.446	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.040	-0.027	26.958	0.400	0.400	0.000	0.000	0.000	0.000
110	A	130	MET	0	-0.012	0.008	24.185	0.474	0.474	0.000	0.000	0.000	0.000
111	A	131	PHE	0	-0.032	-0.014	18.109	-0.813	-0.813	0.000	0.000	0.000	0.000
112	A	132	ASN	0	0.011	0.018	23.195	1.200	1.200	0.000	0.000	0.000	0.000
113	A	133	ARG	1	0.851	0.923	18.657	29.912	29.912	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.863	0.909	21.588	24.729	24.729	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.062	-0.053	20.890	-1.825	-1.825	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.021	-0.010	17.281	0.653	0.653	0.000	0.000	0.000	0.000
117	A	137	PHE	0	-0.002	-0.009	18.426	-1.753	-1.753	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.842	-0.898	14.184	-39.346	-39.346	0.000	0.000	0.000	0.000
119	A	139	CYS	0	-0.031	-0.020	18.533	0.238	0.238	0.000	0.000	0.000	0.000
120	A	140	LEU	0	0.046	0.034	18.339	-0.249	-0.249	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.881	0.927	21.194	23.026	23.026	0.000	0.000	0.000	0.000
122	A	142	ASN	0	0.043	0.008	23.823	1.140	1.140	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.937	-0.974	23.009	-23.022	-23.022	0.000	0.000	0.000	0.000
124	A	144	VAL	0	-0.002	-0.010	25.437	0.771	0.771	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.859	-0.911	27.984	-20.417	-20.417	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.080	-0.032	28.160	1.330	1.330	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.098	-0.045	28.431	0.704	0.704	0.000	0.000	0.000	0.000
128	A	148	LYS	1	0.883	0.942	32.153	17.035	17.035	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.024	0.008	30.479	0.648	0.648	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.032	-0.040	32.032	-0.505	-0.505	0.000	0.000	0.000	0.000
131	A	151	LEU	0	0.018	0.001	27.488	-0.387	-0.387	0.000	0.000	0.000	0.000
132	A	152	GLU	-1	-0.840	-0.928	30.726	-18.176	-18.176	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.877	-0.915	33.881	-16.805	-16.805	0.000	0.000	0.000	0.000
134	A	154	LEU	0	-0.048	-0.024	26.333	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.915	-0.966	30.342	-19.816	-19.816	0.000	0.000	0.000	0.000
136	A	156	PHE	0	-0.035	-0.019	31.227	0.218	0.218	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.021	-0.015	33.325	0.181	0.181	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.010	-0.007	27.662	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.006	0.008	31.448	-0.307	-0.307	0.000	0.000	0.000	0.000
140	A	160	ASP	-1	-0.939	-0.971	33.499	-16.687	-16.687	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.106	-0.058	30.827	0.155	0.155	0.000	0.000	0.000	0.000
142	A	162	GLY	0	-0.002	-0.009	30.299	-0.666	-0.666	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.065	-0.016	27.556	-0.854	-0.854	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.882	-0.936	27.001	-21.853	-21.853	0.000	0.000	0.000	0.000
145	A	165	GLU	-1	-0.870	-0.934	24.071	-24.698	-24.698	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.007	-0.003	25.241	-0.857	-0.857	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.830	-0.893	20.590	-27.934	-27.934	0.000	0.000	0.000	0.000
148	A	168	GLU	-1	-0.896	-0.964	22.605	-23.023	-23.023	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.024	-0.022	16.452	-0.449	-0.449	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.903	-0.970	19.044	-26.130	-26.130	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.948	-0.963	18.432	-30.523	-30.523	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.795	0.892	13.441	38.423	38.423	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.032	0.022	20.024	0.680	0.680	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.042	-0.023	16.750	-1.453	-1.453	0.000	0.000	0.000	0.000
155	A	175	ILE	0	0.037	0.018	20.469	1.179	1.179	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.743	0.849	18.360	27.451	27.451	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.125	0.062	23.448	1.192	1.192	0.000	0.000	0.000	0.000
158	A	178	ASP	-1	-0.783	-0.880	24.840	-23.350	-23.350	0.000	0.000	0.000	0.000
159	A	179	TYR	0	-0.010	0.013	22.848	-0.836	-0.836	0.000	0.000	0.000	0.000
160	A	180	ASN	0	-0.096	-0.072	25.266	-0.242	-0.242	0.000	0.000	0.000	0.000
161	A	181	SER	0	0.013	0.014	27.715	0.850	0.850	0.000	0.000	0.000	0.000
162	A	182	PHE	0	-0.008	0.015	20.150	0.213	0.213	0.000	0.000	0.000	0.000
163	A	183	LYS	1	0.932	0.948	25.488	20.102	20.102	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.011	0.022	27.514	0.176	0.176	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.095	0.044	24.915	0.152	0.152	0.000	0.000	0.000	0.000
166	A	186	ASN	0	-0.077	-0.051	23.156	-0.788	-0.788	0.000	0.000	0.000	0.000
167	A	187	GLU	-1	-0.933	-0.963	26.135	-18.574	-18.574	0.000	0.000	0.000	0.000
168	A	188	GLY	0	0.067	0.044	29.521	0.620	0.620	0.000	0.000	0.000	0.000
169	A	189	PHE	0	0.020	-0.007	23.872	0.312	0.312	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.956	-0.974	26.362	-22.556	-22.556	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.097	-0.061	28.984	0.744	0.744	0.000	0.000	0.000	0.000
172	A	192	LEU	0	-0.036	-0.020	29.944	0.594	0.594	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.850	0.929	29.547	18.405	18.405	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.042	0.038	25.491	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	195	PRO	0	-0.037	-0.023	22.813	-0.704	-0.704	0.000	0.000	0.000	0.000
176	A	196	ILE	0	-0.004	0.018	18.783	-0.435	-0.435	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.026	-0.010	14.835	-0.557	-0.557	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.932	0.951	10.550	45.621	45.621	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.047	0.034	15.996	1.743	1.743	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.083	-0.037	15.098	-2.663	-2.663	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.011	0.009	17.175	1.739	1.739	0.000	0.000	0.000	0.000
182	A	202	GLN	0	0.001	0.009	14.660	-1.212	-1.212	0.000	0.000	0.000	0.000
183	A	203	ARG	1	0.800	0.879	17.099	34.223	34.223	0.000	0.000	0.000	0.000
184	A	204	ILE	0	0.068	0.040	17.828	-1.530	-1.530	0.000	0.000	0.000	0.000
185	A	205	ALA	0	0.033	0.017	19.874	1.245	1.245	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.056	-0.036	21.644	0.304	0.304	0.000	0.000	0.000	0.000
187	A	207	THR	0	-0.054	-0.030	24.861	1.116	1.116	0.000	0.000	0.000	0.000
188	A	208	PRO	0	0.017	0.015	20.939	-0.295	-0.295	0.000	0.000	0.000	0.000
189	A	209	ILE	0	-0.085	-0.039	20.488	1.394	1.394	0.000	0.000	0.000	0.000
190	A	210	GLU	-1	-0.870	-0.913	20.209	-24.703	-24.703	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.070	-0.041	16.930	0.819	0.819	0.000	0.000	0.000	0.000
192	A	212	ASN	0	0.015	0.004	20.034	-0.810	-0.810	0.000	0.000	0.000	0.000
193	A	213	ASP	-1	-0.837	-0.934	18.337	-28.823	-28.823	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.968	-0.975	18.020	-25.294	-25.294	0.000	0.000	0.000	0.000
195	A	215	GLN	0	-0.012	-0.025	19.128	-1.075	-1.075	0.000	0.000	0.000	0.000
196	A	216	MET	0	0.041	0.049	13.979	-1.624	-1.624	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.898	-0.930	14.256	-34.241	-34.241	0.000	0.000	0.000	0.000
198	A	218	LEU	0	-0.105	-0.071	14.543	-1.798	-1.798	0.000	0.000	0.000	0.000
199	A	219	THR	0	-0.049	-0.039	14.149	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	220	GLU	-1	-0.859	-0.938	10.145	-45.647	-45.647	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.911	0.967	10.294	33.980	33.980	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.081	-0.041	11.944	-0.656	-0.656	0.000	0.000	0.000	0.000
203	A	223	LEU	0	0.041	0.010	9.462	-1.957	-1.957	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.858	-0.925	6.145	-74.249	-74.249	0.000	0.000	0.000	0.000
205	A	225	ARG	1	0.724	0.841	6.345	36.052	36.052	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.032	-0.009	8.954	-0.165	-0.165	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.760	-0.853	5.213	-58.958	-58.958	0.000	0.000	0.000	0.000
211	A	231	ASP	-1	-0.853	-0.892	5.815	-44.553	-44.553	0.000	0.000	0.000	0.000
212	A	232	VAL	0	-0.004	0.000	8.572	4.941	4.941	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.051	-0.040	7.557	-9.596	-9.596	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.003	0.006	9.237	-2.056	-2.056	0.000	0.000	0.000	0.000
215	A	235	LEU	0	0.000	0.007	8.373	3.913	3.913	0.000	0.000	0.000	0.000
216	A	236	TYR	0	0.016	0.013	10.937	-0.173	-0.173	0.000	0.000	0.000	0.000
217	A	237	THR	0	0.015	-0.008	13.171	1.039	1.039	0.000	0.000	0.000	0.000
218	A	238	ASN	0	0.020	-0.001	15.871	-0.852	-0.852	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.035	-0.019	14.375	1.158	1.158	0.000	0.000	0.000	0.000
220	A	240	GLU	-2	-1.850	-1.911	16.935	-61.207	-61.207	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:LYS)