FMO DATABASE

FMODB ID: YZG22

Calculation Name: 4F15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F15

Chain ID: A

ChEMBL ID:

UniProt ID: C5MQE6

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2838760.400309
FMO2-HF: Nuclear repulsion	2746779.829914
FMO2-HF: Total energy	-91980.570395
FMO2-MP2: Total energy	-92249.519604

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:43:LYS)

Summations of interaction energy for fragment #1(A:43: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.
23.135	24.887	-0.021	-0.835	-0.897	-0.001

Interaction energy analysis for fragmet #1(A:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.996 / q_NPA : 0.978

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	45	ARG	1	0.974	0.983	3.868	27.139	28.891	-0.021	-0.835	-0.897	-0.001
4	A	46	GLY	0	0.010	0.012	6.172	2.665	2.665	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.006	-0.015	8.904	1.026	1.026	0.000	0.000	0.000	0.000
6	A	48	ALA	0	0.034	0.041	11.645	1.259	1.259	0.000	0.000	0.000	0.000
7	A	49	PRO	0	0.012	-0.003	14.402	-0.257	-0.257	0.000	0.000	0.000	0.000
8	A	50	LEU	0	-0.020	0.000	17.962	-0.317	-0.317	0.000	0.000	0.000	0.000
9	A	51	HIS	0	0.012	0.006	13.598	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	52	LEU	0	-0.003	-0.012	19.211	0.644	0.644	0.000	0.000	0.000	0.000
11	A	53	GLY	0	-0.001	-0.004	21.369	-0.271	-0.271	0.000	0.000	0.000	0.000
12	A	54	LYS	1	0.826	0.928	22.279	12.433	12.433	0.000	0.000	0.000	0.000
13	A	55	CYS	0	-0.120	-0.008	24.873	-0.486	-0.486	0.000	0.000	0.000	0.000
14	A	56	ASN	0	0.043	0.026	23.893	0.038	0.038	0.000	0.000	0.000	0.000
15	A	57	ILE	0	0.016	-0.007	21.582	0.533	0.533	0.000	0.000	0.000	0.000
16	A	58	ALA	0	-0.008	0.010	25.645	0.451	0.451	0.000	0.000	0.000	0.000
17	A	59	GLY	0	0.065	0.024	28.644	0.408	0.408	0.000	0.000	0.000	0.000
18	A	60	TRP	0	-0.038	-0.043	25.563	0.309	0.309	0.000	0.000	0.000	0.000
19	A	61	ILE	0	-0.009	0.002	28.868	0.354	0.354	0.000	0.000	0.000	0.000
20	A	62	LEU	0	0.014	0.018	30.793	0.400	0.400	0.000	0.000	0.000	0.000
21	A	63	GLY	0	-0.018	-0.009	32.845	0.356	0.356	0.000	0.000	0.000	0.000
22	A	64	ASN	0	-0.019	-0.043	31.823	0.577	0.577	0.000	0.000	0.000	0.000
23	A	65	PRO	0	0.005	-0.008	33.723	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	66	GLU	-1	-0.840	-0.888	28.964	-10.911	-10.911	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.831	-0.916	30.025	-9.026	-9.026	0.000	0.000	0.000	0.000
26	A	69	SER	0	0.029	0.015	27.651	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	70	LEU	0	-0.030	-0.027	22.521	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	71	SER	0	0.002	0.010	25.812	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	72	THR	0	-0.007	-0.005	27.661	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	73	ALA	0	0.028	0.021	30.089	0.235	0.235	0.000	0.000	0.000	0.000
31	A	74	SER	0	-0.049	-0.041	25.053	-0.377	-0.377	0.000	0.000	0.000	0.000
32	A	75	SER	0	-0.014	0.008	24.808	0.234	0.234	0.000	0.000	0.000	0.000
33	A	76	TRP	0	-0.061	-0.055	20.095	-0.357	-0.357	0.000	0.000	0.000	0.000
34	A	77	SER	0	0.025	0.022	15.916	0.228	0.228	0.000	0.000	0.000	0.000
35	A	78	TYR	0	0.004	-0.012	10.920	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	79	ILE	0	0.005	0.018	17.931	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	80	VAL	0	0.002	0.000	14.817	-0.813	-0.813	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.742	-0.856	17.759	-13.052	-13.052	0.000	0.000	0.000	0.000
39	A	82	THR	0	-0.004	0.025	18.695	-0.940	-0.940	0.000	0.000	0.000	0.000
40	A	83	SER	0	0.019	-0.001	20.006	0.846	0.846	0.000	0.000	0.000	0.000
41	A	84	SER	0	-0.004	-0.010	21.956	0.105	0.105	0.000	0.000	0.000	0.000
42	A	85	SER	0	-0.017	-0.030	24.606	0.312	0.312	0.000	0.000	0.000	0.000
43	A	86	ASP	-1	-0.895	-0.923	26.343	-11.520	-11.520	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.076	-0.044	27.910	0.773	0.773	0.000	0.000	0.000	0.000
45	A	88	GLY	0	0.017	0.001	28.634	0.334	0.334	0.000	0.000	0.000	0.000
46	A	89	THR	0	-0.032	-0.007	29.526	0.058	0.058	0.000	0.000	0.000	0.000
47	A	90	CYS	0	-0.005	0.013	32.901	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	91	TYR	0	-0.007	-0.018	35.313	0.165	0.165	0.000	0.000	0.000	0.000
49	A	92	PRO	0	0.017	0.028	36.241	-0.187	-0.187	0.000	0.000	0.000	0.000
50	A	93	GLY	0	0.039	-0.002	35.909	0.331	0.331	0.000	0.000	0.000	0.000
51	A	94	ASP	-1	-0.846	-0.900	34.116	-8.952	-8.952	0.000	0.000	0.000	0.000
52	A	95	PHE	0	-0.005	-0.010	30.784	0.210	0.210	0.000	0.000	0.000	0.000
53	A	96	ILE	0	-0.023	-0.010	31.619	-0.220	-0.220	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.856	-0.947	31.033	-8.890	-8.890	0.000	0.000	0.000	0.000
55	A	98	TYR	0	-0.018	0.000	24.559	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	99	GLU	-1	-0.795	-0.905	22.771	-13.131	-13.131	0.000	0.000	0.000	0.000
57	A	100	GLU	-1	-0.939	-0.957	24.311	-9.918	-9.918	0.000	0.000	0.000	0.000
58	A	101	LEU	0	-0.011	-0.006	26.168	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.814	0.875	19.781	13.666	13.666	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.798	-0.861	21.521	-12.419	-12.419	0.000	0.000	0.000	0.000
61	A	104	GLN	0	0.008	0.005	22.780	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	105	LEU	0	0.021	0.006	24.548	0.212	0.212	0.000	0.000	0.000	0.000
63	A	106	SER	0	-0.046	-0.018	19.475	-0.546	-0.546	0.000	0.000	0.000	0.000
64	A	107	SER	0	-0.010	-0.030	21.197	-0.150	-0.150	0.000	0.000	0.000	0.000
65	A	108	VAL	0	-0.032	0.021	22.423	0.374	0.374	0.000	0.000	0.000	0.000
66	A	109	SER	0	0.004	0.001	24.793	-0.339	-0.339	0.000	0.000	0.000	0.000
67	A	110	SER	0	-0.029	-0.054	26.737	0.099	0.099	0.000	0.000	0.000	0.000
68	A	111	PHE	0	0.030	0.002	28.216	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.864	-0.899	30.355	-8.141	-8.141	0.000	0.000	0.000	0.000
70	A	113	ARG	1	0.923	0.972	33.843	8.813	8.813	0.000	0.000	0.000	0.000
71	A	114	PHE	0	0.013	0.013	35.729	0.174	0.174	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.794	-0.908	39.500	-7.313	-7.313	0.000	0.000	0.000	0.000
73	A	116	ILE	0	-0.054	-0.010	40.575	0.178	0.178	0.000	0.000	0.000	0.000
74	A	117	PHE	0	0.039	-0.004	43.006	0.179	0.179	0.000	0.000	0.000	0.000
75	A	118	PRO	0	0.004	0.026	45.706	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	119	LYS	1	0.899	0.939	46.197	6.922	6.922	0.000	0.000	0.000	0.000
77	A	120	THR	0	0.011	0.009	48.084	0.059	0.059	0.000	0.000	0.000	0.000
78	A	121	SER	0	0.033	-0.001	51.773	0.043	0.043	0.000	0.000	0.000	0.000
79	A	122	SER	0	-0.013	-0.012	49.167	0.113	0.113	0.000	0.000	0.000	0.000
80	A	123	TRP	0	0.030	0.010	46.893	0.073	0.073	0.000	0.000	0.000	0.000
81	A	124	PRO	0	0.033	0.017	53.170	0.029	0.029	0.000	0.000	0.000	0.000
82	A	125	ASN	0	0.004	0.006	56.630	0.100	0.100	0.000	0.000	0.000	0.000
83	A	126	HIS	0	0.011	0.004	53.600	0.005	0.005	0.000	0.000	0.000	0.000
84	A	127	ASP	-1	-0.830	-0.910	54.284	-5.870	-5.870	0.000	0.000	0.000	0.000
85	A	128	SER	0	0.029	0.018	49.998	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	129	ASN	0	-0.058	-0.043	49.389	-0.204	-0.204	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.898	0.930	50.876	6.065	6.065	0.000	0.000	0.000	0.000
88	A	131	GLY	0	0.023	0.044	47.428	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	132	VAL	0	-0.069	-0.034	44.994	-0.155	-0.155	0.000	0.000	0.000	0.000
90	A	133	THR	0	0.010	-0.002	41.873	0.110	0.110	0.000	0.000	0.000	0.000
91	A	134	ALA	0	-0.001	-0.015	42.760	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	135	ALA	0	0.011	0.017	39.219	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	137	PRO	0	-0.015	0.000	38.122	0.174	0.174	0.000	0.000	0.000	0.000
94	A	138	HIS	0	0.046	0.026	37.443	-0.248	-0.248	0.000	0.000	0.000	0.000
95	A	139	ALA	0	-0.008	-0.016	39.072	0.052	0.052	0.000	0.000	0.000	0.000
96	A	140	GLY	0	0.012	0.020	40.336	0.206	0.206	0.000	0.000	0.000	0.000
97	A	141	ALA	0	-0.010	-0.004	43.314	0.078	0.078	0.000	0.000	0.000	0.000
98	A	142	LYS	1	0.965	0.974	43.081	6.540	6.540	0.000	0.000	0.000	0.000
99	A	143	SER	0	0.020	0.012	41.082	0.235	0.235	0.000	0.000	0.000	0.000
100	A	144	PHE	0	0.026	-0.012	41.077	0.040	0.040	0.000	0.000	0.000	0.000
101	A	145	TYR	0	0.011	-0.008	34.770	-0.184	-0.184	0.000	0.000	0.000	0.000
102	A	146	LYS	1	0.843	0.902	37.090	8.658	8.658	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.005	-0.023	34.236	0.368	0.368	0.000	0.000	0.000	0.000
104	A	148	LEU	0	0.005	0.030	37.780	0.116	0.116	0.000	0.000	0.000	0.000
105	A	149	ILE	0	-0.045	-0.026	41.087	0.091	0.091	0.000	0.000	0.000	0.000
106	A	150	TRP	0	0.013	0.021	43.950	0.001	0.001	0.000	0.000	0.000	0.000
107	A	151	LEU	0	-0.023	-0.010	46.026	0.113	0.113	0.000	0.000	0.000	0.000
108	A	152	VAL	0	-0.017	0.000	49.512	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	153	LYS	1	0.812	0.908	52.546	5.624	5.624	0.000	0.000	0.000	0.000
110	A	154	LYS	1	0.842	0.913	56.308	5.553	5.553	0.000	0.000	0.000	0.000
111	A	155	GLY	0	0.014	0.008	58.625	0.071	0.071	0.000	0.000	0.000	0.000
112	A	156	ASN	0	-0.003	-0.015	60.737	0.006	0.006	0.000	0.000	0.000	0.000
113	A	157	SER	0	0.049	0.037	60.820	0.026	0.026	0.000	0.000	0.000	0.000
114	A	158	TYR	0	0.048	0.010	50.874	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	159	PRO	0	0.008	0.016	57.806	0.011	0.011	0.000	0.000	0.000	0.000
116	A	160	LYS	1	0.841	0.919	54.671	5.580	5.580	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.034	0.003	49.347	0.042	0.042	0.000	0.000	0.000	0.000
118	A	162	SER	0	0.001	-0.010	52.025	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	163	LYS	1	0.902	0.945	48.476	6.168	6.168	0.000	0.000	0.000	0.000
120	A	164	SER	0	-0.008	-0.027	47.392	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	165	TYR	0	-0.019	-0.012	40.992	0.062	0.062	0.000	0.000	0.000	0.000
122	A	166	ILE	0	0.008	-0.009	45.655	0.012	0.012	0.000	0.000	0.000	0.000
123	A	167	ASN	0	-0.015	0.012	40.010	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.858	-0.921	43.341	-6.620	-6.620	0.000	0.000	0.000	0.000
125	A	169	LYS	1	0.783	0.889	38.748	7.808	7.808	0.000	0.000	0.000	0.000
126	A	170	GLY	0	0.071	0.034	38.994	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	171	LYS	1	0.749	0.844	33.049	8.662	8.662	0.000	0.000	0.000	0.000
128	A	172	GLU	-1	-0.806	-0.908	30.914	-9.255	-9.255	0.000	0.000	0.000	0.000
129	A	173	VAL	0	-0.034	-0.012	33.916	-0.196	-0.196	0.000	0.000	0.000	0.000
130	A	174	LEU	0	-0.002	0.007	30.413	0.045	0.045	0.000	0.000	0.000	0.000
131	A	175	VAL	0	-0.016	-0.017	34.466	0.056	0.056	0.000	0.000	0.000	0.000
132	A	176	LEU	0	0.030	0.003	32.099	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	177	TRP	0	-0.071	-0.035	36.586	0.188	0.188	0.000	0.000	0.000	0.000
134	A	178	GLY	0	0.063	0.028	38.022	-0.253	-0.253	0.000	0.000	0.000	0.000
135	A	179	ILE	0	-0.059	-0.029	40.185	0.239	0.239	0.000	0.000	0.000	0.000
136	A	180	HIS	0	0.043	0.030	42.246	-0.219	-0.219	0.000	0.000	0.000	0.000
137	A	181	HIS	0	0.004	0.020	42.117	0.389	0.389	0.000	0.000	0.000	0.000
138	A	182	PRO	0	-0.051	-0.032	46.068	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	183	SER	0	0.072	0.022	48.493	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	184	THR	0	0.017	-0.021	49.497	0.124	0.124	0.000	0.000	0.000	0.000
141	A	185	SER	0	0.051	0.001	53.294	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	186	ALA	0	0.036	0.025	55.933	0.059	0.059	0.000	0.000	0.000	0.000
143	A	187	ASP	-1	-0.800	-0.838	51.590	-6.208	-6.208	0.000	0.000	0.000	0.000
144	A	188	GLN	0	0.004	-0.009	51.773	-0.139	-0.139	0.000	0.000	0.000	0.000
145	A	189	GLN	0	-0.006	0.010	53.679	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	190	SER	0	-0.021	-0.024	54.901	0.087	0.087	0.000	0.000	0.000	0.000
147	A	191	LEU	0	-0.039	-0.014	50.141	0.024	0.024	0.000	0.000	0.000	0.000
148	A	192	TYR	0	0.044	0.002	47.884	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	193	GLN	0	-0.048	-0.005	54.507	0.018	0.018	0.000	0.000	0.000	0.000
150	A	194	ASN	0	-0.065	-0.044	55.956	0.174	0.174	0.000	0.000	0.000	0.000
151	A	195	ALA	0	0.046	0.022	55.676	-0.117	-0.117	0.000	0.000	0.000	0.000
152	A	196	ASP	-1	-0.850	-0.909	55.165	-5.711	-5.711	0.000	0.000	0.000	0.000
153	A	197	ALA	0	-0.042	-0.011	52.078	0.030	0.030	0.000	0.000	0.000	0.000
154	A	198	TYR	0	-0.028	-0.022	50.509	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	199	VAL	0	0.011	0.003	45.411	0.037	0.037	0.000	0.000	0.000	0.000
156	A	200	PHE	0	-0.014	-0.010	47.009	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	201	VAL	0	0.031	0.018	41.752	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	202	GLY	0	-0.014	-0.006	45.214	0.093	0.093	0.000	0.000	0.000	0.000
159	A	203	SER	0	-0.041	-0.018	42.092	-0.195	-0.195	0.000	0.000	0.000	0.000
160	A	204	SER	0	-0.052	-0.045	43.133	0.115	0.115	0.000	0.000	0.000	0.000
161	A	205	ARG	1	0.916	0.970	33.825	8.248	8.248	0.000	0.000	0.000	0.000
162	A	206	TYR	0	0.041	0.010	36.589	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	207	SER	0	-0.045	-0.019	40.257	0.163	0.163	0.000	0.000	0.000	0.000
164	A	208	LYS	1	0.934	0.971	37.038	7.957	7.957	0.000	0.000	0.000	0.000
165	A	209	LYS	1	0.943	0.968	43.467	6.152	6.152	0.000	0.000	0.000	0.000
166	A	210	PHE	0	0.016	0.008	40.535	-0.077	-0.077	0.000	0.000	0.000	0.000
167	A	211	LYS	1	0.869	0.910	46.115	6.051	6.051	0.000	0.000	0.000	0.000
168	A	212	PRO	0	-0.013	0.015	47.090	-0.136	-0.136	0.000	0.000	0.000	0.000
169	A	213	GLU	-1	-0.864	-0.917	45.178	-6.923	-6.923	0.000	0.000	0.000	0.000
170	A	214	ILE	0	-0.031	-0.026	47.599	-0.104	-0.104	0.000	0.000	0.000	0.000
171	A	215	ALA	0	0.039	0.023	47.667	0.109	0.109	0.000	0.000	0.000	0.000
172	A	216	ILE	0	-0.005	0.007	47.492	-0.133	-0.133	0.000	0.000	0.000	0.000
173	A	217	ARG	1	0.756	0.878	42.338	7.069	7.069	0.000	0.000	0.000	0.000
174	A	218	PRO	0	0.030	-0.001	40.918	0.067	0.067	0.000	0.000	0.000	0.000
175	A	219	LYS	1	0.854	0.934	41.773	6.751	6.751	0.000	0.000	0.000	0.000
176	A	220	VAL	0	0.005	0.016	36.526	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	221	ARG	1	0.824	0.900	32.456	9.565	9.565	0.000	0.000	0.000	0.000
178	A	222	ASP	-1	-0.848	-0.914	39.832	-6.895	-6.895	0.000	0.000	0.000	0.000
179	A	223	GLN	0	-0.025	-0.017	41.504	0.289	0.289	0.000	0.000	0.000	0.000
180	A	224	GLU	-1	-0.829	-0.916	42.639	-6.832	-6.832	0.000	0.000	0.000	0.000
181	A	225	GLY	0	0.033	0.028	45.103	0.032	0.032	0.000	0.000	0.000	0.000
182	A	226	ARG	1	0.809	0.876	39.244	7.742	7.742	0.000	0.000	0.000	0.000
183	A	227	MET	0	-0.025	-0.012	39.267	0.274	0.274	0.000	0.000	0.000	0.000
184	A	228	ASN	0	-0.053	-0.014	37.237	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	229	TYR	0	0.021	-0.001	34.328	0.222	0.222	0.000	0.000	0.000	0.000
186	A	230	TYR	0	0.016	0.002	35.348	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	231	TRP	0	0.004	-0.016	30.371	0.054	0.054	0.000	0.000	0.000	0.000
188	A	232	THR	0	0.001	-0.004	34.854	0.088	0.088	0.000	0.000	0.000	0.000
189	A	233	LEU	0	0.012	0.010	31.945	-0.139	-0.139	0.000	0.000	0.000	0.000
190	A	234	VAL	0	-0.046	-0.024	35.304	0.238	0.238	0.000	0.000	0.000	0.000
191	A	235	GLU	-1	-0.769	-0.908	35.814	-8.269	-8.269	0.000	0.000	0.000	0.000
192	A	236	PRO	0	0.006	-0.008	36.933	0.188	0.188	0.000	0.000	0.000	0.000
193	A	237	GLY	0	-0.005	0.016	39.634	0.107	0.107	0.000	0.000	0.000	0.000
194	A	238	ASP	-1	-0.795	-0.856	41.934	-6.742	-6.742	0.000	0.000	0.000	0.000
195	A	239	LYS	1	0.858	0.902	43.633	6.385	6.385	0.000	0.000	0.000	0.000
196	A	240	ILE	0	0.020	0.029	40.206	0.083	0.083	0.000	0.000	0.000	0.000
197	A	241	THR	0	-0.042	-0.012	43.929	0.140	0.140	0.000	0.000	0.000	0.000
198	A	242	PHE	0	0.037	0.021	41.185	-0.112	-0.112	0.000	0.000	0.000	0.000
199	A	243	GLU	-1	-0.843	-0.920	47.185	-5.710	-5.710	0.000	0.000	0.000	0.000
200	A	244	ALA	0	0.026	0.008	49.138	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	245	THR	0	0.009	0.003	51.245	0.071	0.071	0.000	0.000	0.000	0.000
202	A	246	GLY	0	0.053	0.026	51.606	0.109	0.109	0.000	0.000	0.000	0.000
203	A	247	ASN	0	-0.017	-0.017	47.518	0.060	0.060	0.000	0.000	0.000	0.000
204	A	248	LEU	0	-0.020	0.007	43.984	-0.168	-0.168	0.000	0.000	0.000	0.000
205	A	249	VAL	0	-0.054	-0.023	41.957	0.117	0.117	0.000	0.000	0.000	0.000
206	A	250	VAL	0	0.007	0.006	42.397	-0.168	-0.168	0.000	0.000	0.000	0.000
207	A	251	PRO	0	0.069	0.029	40.218	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	252	ARG	1	0.769	0.890	40.975	7.778	7.778	0.000	0.000	0.000	0.000
209	A	253	TYR	0	-0.098	-0.066	37.732	0.005	0.005	0.000	0.000	0.000	0.000
210	A	254	ALA	0	-0.015	0.006	36.868	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	255	PHE	0	0.025	-0.007	32.336	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	256	ALA	0	0.005	0.010	34.082	0.177	0.177	0.000	0.000	0.000	0.000
213	A	257	MET	0	-0.020	-0.008	29.227	-0.279	-0.279	0.000	0.000	0.000	0.000
214	A	258	GLU	-1	-0.751	-0.817	29.252	-9.084	-9.084	0.000	0.000	0.000	0.000
215	A	259	ARG	1	0.810	0.905	24.220	10.542	10.542	0.000	0.000	0.000	0.000
216	A	260	ASN	0	-0.010	-0.014	22.355	0.146	0.146	0.000	0.000	0.000	0.000
217	A	261	ALA	0	-0.002	-0.004	24.331	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	262	GLY	0	0.000	-0.005	20.357	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	263	SER	0	-0.069	-0.046	18.912	-0.653	-0.653	0.000	0.000	0.000	0.000
220	A	264	GLY	0	-0.011	0.008	16.093	-0.569	-0.569	0.000	0.000	0.000	0.000
221	A	382	VAL	0	0.025	-0.002	36.080	0.041	0.041	0.000	0.000	0.000	0.000
222	A	383	ASN	0	-0.014	-0.025	35.729	-0.254	-0.254	0.000	0.000	0.000	0.000
223	A	384	SER	0	0.061	0.037	35.710	-0.203	-0.203	0.000	0.000	0.000	0.000
224	A	385	VAL	0	-0.062	-0.034	33.935	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	386	ILE	0	0.015	-0.003	30.471	-0.257	-0.257	0.000	0.000	0.000	0.000
226	A	387	GLU	-1	-0.818	-0.906	31.844	-8.242	-8.242	0.000	0.000	0.000	0.000
227	A	388	LYS	1	0.860	0.948	31.689	8.719	8.719	0.000	0.000	0.000	0.000
228	A	389	MET	0	-0.019	-0.003	27.812	-0.363	-0.363	0.000	0.000	0.000	0.000
229	A	390	ASN	0	-0.042	-0.034	23.234	-0.364	-0.364	0.000	0.000	0.000	0.000
230	A	391	THR	0	0.003	0.010	22.159	0.206	0.206	0.000	0.000	0.000	0.000
231	A	392	GLN	0	0.021	0.012	22.066	-0.171	-0.171	0.000	0.000	0.000	0.000
232	A	393	PHE	0	-0.030	0.001	21.899	0.243	0.243	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:LYS)