FMO DATABASE

FMODB ID: R91G8

Calculation Name: 1MW7-A-Xray372

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: 2023-06-21

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
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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2527263.518592
FMO2-HF: Nuclear repulsion	2440700.601079
FMO2-HF: Total energy	-86562.917513
FMO2-MP2: Total energy	-86814.99892

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.
-315.069	-311.101	13.839	-9.641	-8.17	-0.09

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 : 1 / q_Mulliken : 0.931 / q_NPA : 0.948

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	0.020	0.003	3.834	0.091	3.089	-0.036	-1.577	-1.386	-0.001
4	A	24	PRO	0	0.046	0.013	2.755	-0.092	1.289	0.557	-0.735	-1.204	0.006
5	A	25	LYS	1	0.906	0.947	3.787	54.693	55.042	0.000	-0.043	-0.307	0.000
6	A	26	LEU	0	0.038	0.026	6.405	2.440	2.440	0.000	0.000	0.000	0.000
7	A	27	ALA	0	-0.030	-0.015	7.936	2.098	2.098	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.806	0.899	8.182	26.905	26.905	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.045	0.021	10.609	1.217	1.217	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.034	-0.019	12.357	1.231	1.231	0.000	0.000	0.000	0.000
11	A	31	THR	0	-0.053	-0.030	13.025	0.918	0.918	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.015	0.003	14.701	0.675	0.675	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.008	0.009	16.559	0.683	0.683	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.002	0.012	18.217	0.669	0.669	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.830	0.915	19.229	12.909	12.909	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-0.973	-0.982	20.781	-12.610	-12.610	0.000	0.000	0.000	0.000
17	A	37	GLY	0	0.038	0.010	23.210	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	38	GLY	0	-0.019	0.011	23.753	0.387	0.387	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.045	-0.047	22.492	-0.485	-0.485	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.814	-0.902	23.510	-9.963	-9.963	0.000	0.000	0.000	0.000
21	A	41	PRO	0	-0.004	-0.008	22.292	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	42	ASP	-1	-0.904	-0.944	24.443	-9.724	-9.724	0.000	0.000	0.000	0.000
23	A	43	THR	0	-0.032	-0.029	27.467	0.175	0.175	0.000	0.000	0.000	0.000
24	A	44	ASN	0	-0.057	-0.005	22.011	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.032	0.001	23.648	-0.323	-0.323	0.000	0.000	0.000	0.000
26	A	46	LYS	1	0.999	1.003	19.237	13.685	13.685	0.000	0.000	0.000	0.000
27	A	47	LEU	0	0.013	0.011	18.240	-0.765	-0.765	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.886	0.938	19.059	10.285	10.285	0.000	0.000	0.000	0.000
29	A	49	THR	0	0.004	0.007	18.203	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	50	ALA	0	-0.007	0.000	14.989	-0.716	-0.716	0.000	0.000	0.000	0.000
31	A	51	ILE	0	-0.037	-0.032	14.976	-0.700	-0.700	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.023	-0.006	16.694	-0.304	-0.304	0.000	0.000	0.000	0.000
33	A	53	ASN	0	0.027	0.007	13.480	-0.247	-0.247	0.000	0.000	0.000	0.000
34	A	54	ALA	0	0.003	-0.007	11.940	-0.831	-0.831	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.878	0.932	12.599	12.702	12.702	0.000	0.000	0.000	0.000
36	A	56	ALA	0	-0.005	0.009	14.762	0.005	0.005	0.000	0.000	0.000	0.000
37	A	57	GLN	0	0.176	0.121	8.727	-1.798	-1.798	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.189	-0.092	10.048	0.041	0.041	0.000	0.000	0.000	0.000
39	A	59	MET	0	-0.065	-0.026	8.893	0.658	0.658	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.010	0.009	11.674	1.047	1.047	0.000	0.000	0.000	0.000
41	A	61	LYS	1	0.878	0.916	14.571	11.735	11.735	0.000	0.000	0.000	0.000
42	A	62	ASP	-1	-0.832	-0.924	17.393	-12.315	-12.315	0.000	0.000	0.000	0.000
43	A	63	ASN	0	-0.028	-0.010	11.772	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.092	0.042	13.885	0.017	0.017	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.845	-0.889	15.049	-11.666	-11.666	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.031	0.000	14.464	0.299	0.299	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.074	-0.045	12.735	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.009	0.005	14.625	0.146	0.146	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.839	0.895	18.144	11.873	11.873	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.925	0.995	11.824	16.900	16.900	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.078	0.054	17.578	0.045	0.045	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.034	-0.011	19.245	0.216	0.216	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.012	-0.024	18.935	0.275	0.275	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.897	0.949	20.293	11.436	11.436	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.885	-0.954	15.548	-14.307	-14.307	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.020	0.015	15.809	-0.799	-0.799	0.000	0.000	0.000	0.000
57	A	77	ASN	0	-0.091	-0.043	17.941	0.559	0.559	0.000	0.000	0.000	0.000
58	A	78	LEU	0	0.024	0.019	12.350	-0.234	-0.234	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.019	-0.005	16.033	0.767	0.767	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.872	-0.946	15.810	-17.315	-17.315	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.055	-0.029	16.354	1.011	1.011	0.000	0.000	0.000	0.000
62	A	82	THR	0	0.002	0.002	16.624	-1.161	-1.161	0.000	0.000	0.000	0.000
63	A	83	TYR	0	0.003	0.000	15.578	1.472	1.472	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.737	-0.863	17.386	-14.634	-14.634	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.011	0.001	17.942	0.258	0.258	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.930	0.992	18.834	12.905	12.905	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.029	0.002	17.534	-0.434	-0.434	0.000	0.000	0.000	0.000
68	A	88	ASN	0	-0.012	-0.015	19.612	1.046	1.046	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.033	0.003	19.029	-0.193	-0.193	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.025	0.033	22.516	0.046	0.046	0.000	0.000	0.000	0.000
71	A	91	VAL	0	0.039	0.041	16.533	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	92	LEU	0	-0.073	-0.045	19.206	0.395	0.395	0.000	0.000	0.000	0.000
73	A	93	ILE	0	0.012	-0.013	13.537	-0.681	-0.681	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.006	-0.003	15.565	0.928	0.928	0.000	0.000	0.000	0.000
75	A	95	MET	0	-0.029	0.000	11.924	-1.539	-1.539	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.760	-0.853	12.898	-16.405	-16.405	0.000	0.000	0.000	0.000
77	A	97	CYS	0	-0.025	-0.007	12.053	-2.529	-2.529	0.000	0.000	0.000	0.000
78	A	98	MET	0	0.022	0.026	11.218	1.716	1.716	0.000	0.000	0.000	0.000
79	A	99	THR	0	-0.006	-0.010	11.330	-1.241	-1.241	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.818	-0.867	13.006	-17.577	-17.577	0.000	0.000	0.000	0.000
81	A	101	ASN	0	0.004	-0.022	15.652	1.055	1.055	0.000	0.000	0.000	0.000
82	A	102	PRO	0	0.078	0.037	16.811	-0.641	-0.641	0.000	0.000	0.000	0.000
83	A	103	THR	0	-0.015	-0.004	18.382	-0.261	-0.261	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.791	0.854	12.159	20.267	20.267	0.000	0.000	0.000	0.000
85	A	105	THR	0	0.000	-0.003	13.403	-0.071	-0.071	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.002	0.000	15.445	-0.589	-0.589	0.000	0.000	0.000	0.000
87	A	107	ALA	0	-0.022	-0.013	18.263	0.123	0.123	0.000	0.000	0.000	0.000
88	A	108	ASN	0	-0.008	0.000	12.313	1.782	1.782	0.000	0.000	0.000	0.000
89	A	109	LEU	0	0.053	0.037	12.021	-0.484	-0.484	0.000	0.000	0.000	0.000
90	A	110	LYS	1	0.921	0.971	14.598	15.264	15.264	0.000	0.000	0.000	0.000
91	A	111	SER	0	-0.051	-0.022	14.738	0.503	0.503	0.000	0.000	0.000	0.000
92	A	112	TYR	0	-0.048	-0.048	10.541	0.262	0.262	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.111	0.038	14.124	0.082	0.082	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.049	-0.026	16.801	1.418	1.418	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.882	0.943	13.564	22.291	22.291	0.000	0.000	0.000	0.000
96	A	116	THR	0	-0.063	-0.026	15.747	-0.404	-0.404	0.000	0.000	0.000	0.000
97	A	117	GLN	0	0.025	0.006	17.897	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	118	GLY	0	0.024	0.018	20.917	-0.208	-0.208	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.024	0.009	17.932	0.030	0.030	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.063	-0.027	19.929	0.437	0.437	0.000	0.000	0.000	0.000
101	A	121	ILE	0	-0.011	0.001	18.013	-0.137	-0.137	0.000	0.000	0.000	0.000
102	A	122	VAL	0	-0.052	-0.037	20.096	0.795	0.795	0.000	0.000	0.000	0.000
103	A	123	PRO	0	-0.009	-0.006	22.455	-0.372	-0.372	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.002	-0.008	21.438	-0.085	-0.085	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.028	0.010	24.232	0.560	0.560	0.000	0.000	0.000	0.000
106	A	126	SER	0	-0.071	-0.052	24.374	0.477	0.477	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.077	-0.050	20.286	0.237	0.237	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.919	-0.957	24.334	-11.003	-11.003	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.045	-0.029	26.782	0.238	0.238	0.000	0.000	0.000	0.000
110	A	130	MET	0	-0.023	0.003	24.151	0.284	0.284	0.000	0.000	0.000	0.000
111	A	131	PHE	0	-0.029	-0.014	18.140	-0.410	-0.410	0.000	0.000	0.000	0.000
112	A	132	ASN	0	0.012	0.018	22.912	0.831	0.831	0.000	0.000	0.000	0.000
113	A	133	ARG	1	0.806	0.893	17.939	15.450	15.450	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.839	0.882	21.723	12.430	12.430	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.074	-0.048	21.454	-0.898	-0.898	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.030	-0.017	18.297	0.333	0.333	0.000	0.000	0.000	0.000
117	A	137	PHE	0	-0.002	-0.017	19.114	-0.675	-0.675	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.834	-0.893	14.730	-19.582	-19.582	0.000	0.000	0.000	0.000
119	A	139	CYS	0	-0.031	-0.022	19.029	0.229	0.229	0.000	0.000	0.000	0.000
120	A	140	LEU	0	0.058	0.040	18.695	-0.275	-0.275	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.866	0.926	21.570	11.229	11.229	0.000	0.000	0.000	0.000
122	A	142	ASN	0	-0.030	-0.041	22.840	0.774	0.774	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.901	-0.962	23.413	-10.862	-10.862	0.000	0.000	0.000	0.000
124	A	144	VAL	0	-0.006	-0.009	25.828	0.384	0.384	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.863	-0.924	28.165	-9.839	-9.839	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.073	-0.014	27.957	0.694	0.694	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.110	-0.041	28.829	0.349	0.349	0.000	0.000	0.000	0.000
128	A	148	LYS	1	0.856	0.914	32.652	8.141	8.141	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.017	0.005	30.872	0.271	0.271	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.037	-0.034	32.213	-0.308	-0.308	0.000	0.000	0.000	0.000
131	A	151	LEU	0	0.031	0.002	28.200	-0.112	-0.112	0.000	0.000	0.000	0.000
132	A	152	GLU	-1	-0.854	-0.941	31.420	-8.995	-8.995	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.881	-0.911	34.671	-8.237	-8.237	0.000	0.000	0.000	0.000
134	A	154	LEU	0	-0.046	-0.027	27.126	0.004	0.004	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.915	-0.966	31.248	-9.890	-9.890	0.000	0.000	0.000	0.000
136	A	156	PHE	0	-0.044	-0.025	32.233	0.134	0.134	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.019	-0.006	33.517	0.106	0.106	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.004	-0.016	27.983	0.037	0.037	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.002	0.021	31.885	-0.182	-0.182	0.000	0.000	0.000	0.000
140	A	160	ASP	-1	-0.930	-0.951	33.998	-8.162	-8.162	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.134	-0.083	31.155	0.098	0.098	0.000	0.000	0.000	0.000
142	A	162	GLY	0	-0.010	-0.024	30.409	-0.336	-0.336	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.049	0.004	28.353	-0.327	-0.327	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.856	-0.928	27.868	-11.025	-11.025	0.000	0.000	0.000	0.000
145	A	165	GLU	-1	-0.888	-0.942	24.726	-12.714	-12.714	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.020	0.009	26.144	-0.404	-0.404	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.843	-0.898	21.328	-14.319	-14.319	0.000	0.000	0.000	0.000
148	A	168	GLU	-1	-0.879	-0.968	23.740	-11.467	-11.467	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.052	-0.034	17.549	-0.328	-0.328	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.906	-0.970	20.056	-13.076	-13.076	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.866	-0.907	19.632	-14.319	-14.319	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.850	0.919	14.489	18.734	18.734	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.004	0.007	20.886	0.132	0.132	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.020	-0.014	17.844	-0.529	-0.529	0.000	0.000	0.000	0.000
155	A	175	ILE	0	0.031	0.020	21.527	0.455	0.455	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.784	0.864	19.071	14.184	14.184	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.123	0.066	24.263	0.632	0.632	0.000	0.000	0.000	0.000
158	A	178	ASP	-1	-0.798	-0.889	25.472	-11.825	-11.825	0.000	0.000	0.000	0.000
159	A	179	TYR	0	0.007	0.023	23.509	-0.307	-0.307	0.000	0.000	0.000	0.000
160	A	180	ASN	0	-0.069	-0.050	25.700	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	181	SER	0	-0.014	0.001	28.227	0.365	0.365	0.000	0.000	0.000	0.000
162	A	182	PHE	0	0.015	0.024	20.755	0.071	0.071	0.000	0.000	0.000	0.000
163	A	183	LYS	1	0.893	0.939	25.834	9.626	9.626	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.009	0.009	27.860	0.068	0.068	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.112	0.056	25.455	0.115	0.115	0.000	0.000	0.000	0.000
166	A	186	ASN	0	-0.088	-0.058	23.831	-0.409	-0.409	0.000	0.000	0.000	0.000
167	A	187	GLU	-1	-0.890	-0.949	26.654	-9.049	-9.049	0.000	0.000	0.000	0.000
168	A	188	GLY	0	0.052	0.040	30.115	0.244	0.244	0.000	0.000	0.000	0.000
169	A	189	PHE	0	0.028	-0.009	24.392	0.151	0.151	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.932	-0.949	27.008	-10.604	-10.604	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.103	-0.058	29.503	0.400	0.400	0.000	0.000	0.000	0.000
172	A	192	LEU	0	-0.018	-0.013	30.411	0.316	0.316	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.802	0.904	29.873	8.795	8.795	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.031	0.029	25.721	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	195	PRO	0	-0.010	-0.010	23.226	-0.305	-0.305	0.000	0.000	0.000	0.000
176	A	196	ILE	0	-0.012	0.009	19.385	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.033	-0.011	15.493	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.877	0.916	11.986	21.186	21.186	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.040	0.047	16.375	0.552	0.552	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.060	-0.028	15.548	-1.132	-1.132	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.021	0.017	17.664	0.785	0.785	0.000	0.000	0.000	0.000
182	A	202	GLN	0	-0.013	-0.006	15.719	-1.029	-1.029	0.000	0.000	0.000	0.000
183	A	203	ARG	1	0.831	0.909	17.121	17.626	17.626	0.000	0.000	0.000	0.000
184	A	204	ILE	0	0.049	0.016	17.892	-0.940	-0.940	0.000	0.000	0.000	0.000
185	A	205	ALA	0	0.007	0.014	19.985	0.730	0.730	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.014	-0.016	21.795	0.118	0.118	0.000	0.000	0.000	0.000
187	A	207	THR	0	-0.051	-0.027	25.042	0.537	0.537	0.000	0.000	0.000	0.000
188	A	208	PRO	0	0.006	0.015	21.670	-0.140	-0.140	0.000	0.000	0.000	0.000
189	A	209	ILE	0	-0.058	-0.016	20.706	0.688	0.688	0.000	0.000	0.000	0.000
190	A	210	GLU	-1	-0.898	-0.946	20.972	-13.517	-13.517	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.070	-0.032	17.308	0.481	0.481	0.000	0.000	0.000	0.000
192	A	212	ASN	0	0.022	0.008	20.725	-0.593	-0.593	0.000	0.000	0.000	0.000
193	A	213	ASP	-1	-0.832	-0.940	19.129	-15.652	-15.652	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.976	-0.978	18.479	-13.982	-13.982	0.000	0.000	0.000	0.000
195	A	215	GLN	0	-0.011	-0.018	18.954	-0.720	-0.720	0.000	0.000	0.000	0.000
196	A	216	MET	0	0.047	0.045	14.376	-1.007	-1.007	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.896	-0.931	14.364	-19.796	-19.796	0.000	0.000	0.000	0.000
198	A	218	LEU	0	-0.087	-0.053	14.200	-1.195	-1.195	0.000	0.000	0.000	0.000
199	A	219	THR	0	-0.075	-0.060	14.121	-0.269	-0.269	0.000	0.000	0.000	0.000
200	A	220	GLU	-1	-0.861	-0.940	10.432	-26.671	-26.671	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.925	0.973	9.513	19.356	19.356	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.096	-0.057	10.045	-2.005	-2.005	0.000	0.000	0.000	0.000
203	A	223	LEU	0	0.033	-0.001	9.568	-1.099	-1.099	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.838	-0.907	5.691	-49.810	-49.810	0.000	0.000	0.000	0.000
205	A	225	ARG	1	0.728	0.858	5.389	19.488	19.488	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.035	-0.019	7.449	-0.766	-0.766	0.000	0.000	0.000	0.000
207	A	227	GLU	-1	-0.883	-0.934	3.780	-44.426	-44.231	-0.001	-0.042	-0.153	0.000
208	A	228	ASP	-1	-0.938	-0.963	1.719	-134.647	-135.815	13.321	-7.217	-4.936	-0.095
209	A	229	ASP	-1	-0.785	-0.860	4.111	-24.518	-24.405	-0.001	-0.017	-0.096	0.000
210	A	230	ASP	-1	-0.881	-0.951	4.447	-40.378	-40.278	-0.001	-0.010	-0.088	0.000
211	A	231	ASP	-1	-0.863	-0.917	6.313	-20.531	-20.531	0.000	0.000	0.000	0.000
212	A	232	VAL	0	0.017	0.004	7.987	3.146	3.146	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.059	-0.029	7.828	-4.571	-4.571	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.010	0.004	9.331	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	235	LEU	0	0.024	0.020	7.985	1.864	1.864	0.000	0.000	0.000	0.000
216	A	236	TYR	0	0.013	0.015	10.912	-0.164	-0.164	0.000	0.000	0.000	0.000
217	A	237	THR	0	0.034	0.006	12.896	0.830	0.830	0.000	0.000	0.000	0.000
218	A	238	ASN	0	0.013	-0.007	15.653	-0.520	-0.520	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.014	-0.014	14.832	0.886	0.886	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.940	-0.958	17.737	-15.693	-15.693	0.000	0.000	0.000	0.000

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