FMO DATABASE

FMODB ID: QV8QY

Calculation Name: 4M7O-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4M7O

Chain ID: A

ChEMBL ID:
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UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-20

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3403753.961579
FMO2-HF: Nuclear repulsion	3302064.816692
FMO2-HF: Total energy	-101689.144887
FMO2-MP2: Total energy	-101990.385438

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:37:LYS)

Summations of interaction energy for fragment #1(A:37: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.
-147.41	-144.575	31.478	-17.614	-16.697	-0.187

Interaction energy analysis for fragmet #1(A:37:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.905

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	39	TYR	0	-0.058	-0.039	2.994	3.131	5.343	0.020	-1.069	-1.163	0.002
4	A	40	HIS	0	0.005	0.005	2.740	-6.174	-3.904	0.454	-1.165	-1.559	-0.013
5	A	41	ARG	1	0.803	0.889	4.792	21.246	21.294	-0.001	-0.002	-0.045	0.000
6	A	42	ILE	0	0.062	0.032	5.279	1.644	1.644	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.053	-0.021	9.006	1.196	1.196	0.000	0.000	0.000	0.000
8	A	44	SER	0	0.010	-0.011	12.751	-0.382	-0.382	0.000	0.000	0.000	0.000
9	A	45	LEU	0	-0.018	-0.032	14.409	0.776	0.776	0.000	0.000	0.000	0.000
10	A	46	ILE	0	0.024	0.020	17.720	0.781	0.781	0.000	0.000	0.000	0.000
11	A	47	PRO	0	0.073	0.044	17.975	-0.818	-0.818	0.000	0.000	0.000	0.000
12	A	48	SER	0	0.060	0.040	18.177	-0.341	-0.341	0.000	0.000	0.000	0.000
13	A	49	ASN	0	-0.037	-0.036	14.678	-0.577	-0.577	0.000	0.000	0.000	0.000
14	A	50	THR	0	-0.023	-0.029	13.679	-1.631	-1.631	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.774	-0.862	13.856	-15.033	-15.033	0.000	0.000	0.000	0.000
16	A	52	ILE	0	-0.015	0.001	12.534	-0.906	-0.906	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.029	-0.020	8.503	-1.540	-1.540	0.000	0.000	0.000	0.000
18	A	54	TYR	0	0.058	0.019	9.697	-1.496	-1.496	0.000	0.000	0.000	0.000
19	A	55	ARG	1	0.805	0.887	11.608	17.404	17.404	0.000	0.000	0.000	0.000
20	A	56	LEU	0	-0.040	-0.003	7.935	-0.788	-0.788	0.000	0.000	0.000	0.000
21	A	57	GLY	0	-0.027	-0.009	7.490	-3.977	-3.977	0.000	0.000	0.000	0.000
22	A	58	ILE	0	-0.003	-0.003	4.070	-2.937	-2.691	0.001	-0.032	-0.214	0.000
23	A	59	GLY	0	0.024	-0.009	6.412	1.146	1.146	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.929	-0.971	6.198	-23.612	-23.612	0.000	0.000	0.000	0.000
25	A	61	ASP	-1	-0.879	-0.938	3.564	-38.017	-37.015	0.023	-0.451	-0.575	-0.003
26	A	62	ILE	0	-0.084	-0.020	6.165	0.901	0.901	0.000	0.000	0.000	0.000
27	A	63	VAL	0	0.024	0.003	9.581	1.205	1.205	0.000	0.000	0.000	0.000
28	A	64	GLY	0	-0.061	-0.036	12.115	1.291	1.291	0.000	0.000	0.000	0.000
29	A	65	VAL	0	0.017	0.024	14.059	-0.837	-0.837	0.000	0.000	0.000	0.000
30	A	66	SER	0	0.042	-0.014	16.699	0.731	0.731	0.000	0.000	0.000	0.000
31	A	67	THR	0	-0.010	-0.031	20.230	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	68	VAL	0	0.017	0.015	22.911	0.378	0.378	0.000	0.000	0.000	0.000
33	A	69	ASP	-1	-0.783	-0.831	18.006	-14.403	-14.403	0.000	0.000	0.000	0.000
34	A	70	ASP	-1	-0.800	-0.882	21.036	-11.996	-11.996	0.000	0.000	0.000	0.000
35	A	71	TYR	0	0.054	0.052	18.995	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	72	PRO	0	0.003	-0.008	15.804	-0.515	-0.515	0.000	0.000	0.000	0.000
37	A	73	LYS	1	0.932	0.940	18.974	11.606	11.606	0.000	0.000	0.000	0.000
38	A	74	ASP	-1	-0.835	-0.904	19.612	-11.901	-11.901	0.000	0.000	0.000	0.000
39	A	75	VAL	0	0.031	0.042	15.571	-0.146	-0.146	0.000	0.000	0.000	0.000
40	A	76	LYS	1	0.842	0.912	16.618	10.895	10.895	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.824	0.909	18.916	11.673	11.673	0.000	0.000	0.000	0.000
42	A	78	GLY	0	0.001	-0.003	16.548	-0.599	-0.599	0.000	0.000	0.000	0.000
43	A	79	LYS	1	0.843	0.945	12.487	16.136	16.136	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.833	0.899	16.243	13.078	13.078	0.000	0.000	0.000	0.000
45	A	81	GLN	0	0.044	0.018	17.836	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	82	PHE	0	-0.016	-0.017	16.691	0.413	0.413	0.000	0.000	0.000	0.000
47	A	83	ASP	-1	-0.768	-0.872	21.564	-10.390	-10.390	0.000	0.000	0.000	0.000
48	A	84	ALA	0	0.005	-0.013	22.137	0.039	0.039	0.000	0.000	0.000	0.000
49	A	85	MET	0	-0.015	-0.002	23.599	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	86	ASN	0	-0.086	-0.048	26.525	0.450	0.450	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.030	0.006	21.256	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	88	ASN	0	0.070	0.028	24.237	0.092	0.092	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.873	0.910	22.983	10.040	10.040	0.000	0.000	0.000	0.000
54	A	90	GLU	-1	-0.743	-0.853	22.399	-10.833	-10.833	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.798	-0.875	21.198	-11.529	-11.529	0.000	0.000	0.000	0.000
56	A	92	LEU	0	0.013	0.009	17.762	-0.484	-0.484	0.000	0.000	0.000	0.000
57	A	93	ILE	0	0.044	0.018	17.726	-0.639	-0.639	0.000	0.000	0.000	0.000
58	A	94	LYS	1	0.802	0.895	18.750	10.474	10.474	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.012	0.002	15.741	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	96	LYS	1	0.807	0.922	14.485	12.745	12.745	0.000	0.000	0.000	0.000
61	A	97	PRO	0	0.057	0.036	11.724	-0.852	-0.852	0.000	0.000	0.000	0.000
62	A	98	ASP	-1	-0.765	-0.886	7.032	-26.378	-26.378	0.000	0.000	0.000	0.000
63	A	99	LEU	0	-0.029	-0.012	8.025	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	100	ILE	0	-0.028	-0.017	10.570	0.597	0.597	0.000	0.000	0.000	0.000
65	A	101	LEU	0	-0.001	0.007	11.417	0.250	0.250	0.000	0.000	0.000	0.000
66	A	102	ALA	0	0.036	0.024	14.021	0.525	0.525	0.000	0.000	0.000	0.000
67	A	103	HIS	0	0.074	0.056	17.726	-0.375	-0.375	0.000	0.000	0.000	0.000
68	A	104	GLU	-1	-0.818	-0.899	20.473	-12.349	-12.349	0.000	0.000	0.000	0.000
69	A	105	SER	0	0.017	-0.007	23.521	0.460	0.460	0.000	0.000	0.000	0.000
70	A	106	GLN	0	0.013	-0.015	20.798	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	107	LYS	1	0.828	0.902	23.171	12.909	12.909	0.000	0.000	0.000	0.000
72	A	108	ASN	0	0.023	0.011	25.320	0.118	0.118	0.000	0.000	0.000	0.000
73	A	109	SER	0	-0.022	-0.022	27.018	0.299	0.299	0.000	0.000	0.000	0.000
74	A	110	ALA	0	0.115	0.058	22.154	0.080	0.080	0.000	0.000	0.000	0.000
75	A	111	GLY	0	-0.027	-0.010	23.636	-0.203	-0.203	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.842	0.922	24.603	9.540	9.540	0.000	0.000	0.000	0.000
77	A	113	VAL	0	0.008	0.020	23.038	0.128	0.128	0.000	0.000	0.000	0.000
78	A	114	LEU	0	0.036	0.008	18.622	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.966	0.990	20.963	9.977	9.977	0.000	0.000	0.000	0.000
80	A	116	SER	0	0.014	-0.014	23.169	0.051	0.051	0.000	0.000	0.000	0.000
81	A	117	LEU	0	-0.015	-0.005	17.592	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	118	LYS	1	0.961	0.986	18.608	13.626	13.626	0.000	0.000	0.000	0.000
83	A	119	ASP	-1	-0.861	-0.920	19.646	-11.778	-11.778	0.000	0.000	0.000	0.000
84	A	120	LYS	1	0.762	0.878	20.014	12.113	12.113	0.000	0.000	0.000	0.000
85	A	121	GLY	0	0.029	0.023	17.773	-0.253	-0.253	0.000	0.000	0.000	0.000
86	A	122	VAL	0	-0.015	0.005	13.414	-1.005	-1.005	0.000	0.000	0.000	0.000
87	A	123	LYS	1	0.958	0.986	11.538	21.958	21.958	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.035	-0.014	13.400	-0.508	-0.508	0.000	0.000	0.000	0.000
89	A	125	VAL	0	-0.062	-0.040	13.570	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	126	TYR	0	-0.035	-0.024	16.314	0.359	0.359	0.000	0.000	0.000	0.000
91	A	127	VAL	0	0.003	0.004	15.984	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	128	LYS	1	0.874	0.924	18.328	16.861	16.861	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.884	-0.952	21.599	-11.854	-11.854	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.043	-0.009	22.058	0.291	0.291	0.000	0.000	0.000	0.000
95	A	131	GLN	0	-0.006	-0.017	24.145	0.494	0.494	0.000	0.000	0.000	0.000
96	A	132	SER	0	-0.004	-0.034	26.052	0.282	0.282	0.000	0.000	0.000	0.000
97	A	133	ILE	0	0.050	0.023	24.747	-0.585	-0.585	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.854	-0.925	22.976	-12.961	-12.961	0.000	0.000	0.000	0.000
99	A	135	GLU	-1	-0.827	-0.881	21.600	-12.856	-12.856	0.000	0.000	0.000	0.000
100	A	136	THR	0	-0.007	-0.005	20.364	-0.770	-0.770	0.000	0.000	0.000	0.000
101	A	137	TYR	0	0.044	0.025	18.387	-1.159	-1.159	0.000	0.000	0.000	0.000
102	A	138	ASP	-1	-0.817	-0.894	16.786	-18.021	-18.021	0.000	0.000	0.000	0.000
103	A	139	THR	0	-0.098	-0.048	16.417	-1.252	-1.252	0.000	0.000	0.000	0.000
104	A	140	PHE	0	0.047	0.014	14.054	-1.646	-1.646	0.000	0.000	0.000	0.000
105	A	141	LYS	1	0.839	0.910	9.876	25.253	25.253	0.000	0.000	0.000	0.000
106	A	142	SER	0	-0.038	-0.030	11.568	-1.714	-1.714	0.000	0.000	0.000	0.000
107	A	143	ILE	0	0.012	-0.002	10.289	-1.552	-1.552	0.000	0.000	0.000	0.000
108	A	144	GLY	0	0.047	0.035	8.074	-2.598	-2.598	0.000	0.000	0.000	0.000
109	A	145	GLN	0	-0.039	-0.017	6.808	-4.459	-4.459	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.055	-0.021	7.866	-2.609	-2.609	0.000	0.000	0.000	0.000
111	A	147	THR	0	-0.023	-0.044	6.048	-2.241	-2.241	0.000	0.000	0.000	0.000
112	A	148	ASP	-1	-0.864	-0.907	1.779	-148.220	-153.023	25.650	-12.013	-8.834	-0.140
113	A	149	ARG	1	0.855	0.926	2.257	16.803	18.602	5.332	-2.882	-4.248	-0.033
114	A	150	GLU	-1	-0.750	-0.866	4.852	-24.722	-24.722	0.000	0.000	0.000	0.000
115	A	151	LYS	1	0.802	0.888	6.192	35.085	35.085	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.084	0.035	4.533	1.397	1.458	-0.001	0.000	-0.059	0.000
117	A	153	ALA	0	0.032	0.019	8.888	2.963	2.963	0.000	0.000	0.000	0.000
118	A	154	LYS	1	0.857	0.925	10.769	21.502	21.502	0.000	0.000	0.000	0.000
119	A	155	GLU	-1	-0.804	-0.893	10.651	-24.996	-24.996	0.000	0.000	0.000	0.000
120	A	156	LEU	0	0.019	0.014	12.918	1.363	1.363	0.000	0.000	0.000	0.000
121	A	157	VAL	0	-0.022	0.012	14.712	1.446	1.446	0.000	0.000	0.000	0.000
122	A	158	ASP	-1	-0.811	-0.897	16.668	-16.333	-16.333	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.812	-0.871	17.527	-14.876	-14.876	0.000	0.000	0.000	0.000
124	A	160	THR	0	0.022	-0.009	18.195	0.795	0.795	0.000	0.000	0.000	0.000
125	A	161	LYS	1	0.844	0.935	19.436	16.042	16.042	0.000	0.000	0.000	0.000
126	A	162	HIS	0	0.037	0.023	22.239	0.793	0.793	0.000	0.000	0.000	0.000
127	A	163	ASN	0	-0.028	-0.001	21.954	1.034	1.034	0.000	0.000	0.000	0.000
128	A	164	VAL	0	0.072	0.026	24.531	0.566	0.566	0.000	0.000	0.000	0.000
129	A	165	ASP	-1	-0.861	-0.941	26.147	-11.305	-11.305	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.777	0.888	25.570	12.228	12.228	0.000	0.000	0.000	0.000
131	A	167	ILE	0	-0.007	0.013	28.952	0.444	0.444	0.000	0.000	0.000	0.000
132	A	168	ILE	0	0.011	0.029	29.749	0.419	0.419	0.000	0.000	0.000	0.000
133	A	169	ASN	0	-0.086	-0.065	31.444	0.557	0.557	0.000	0.000	0.000	0.000
134	A	170	SER	0	-0.045	-0.021	34.242	0.305	0.305	0.000	0.000	0.000	0.000
135	A	171	VAL	0	0.008	0.013	36.025	0.277	0.277	0.000	0.000	0.000	0.000
136	A	172	PRO	0	-0.030	-0.015	38.281	0.060	0.060	0.000	0.000	0.000	0.000
137	A	173	LYS	1	0.986	0.989	41.554	7.535	7.535	0.000	0.000	0.000	0.000
138	A	174	HIS	0	-0.014	-0.002	42.404	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	175	HIS	1	0.850	0.923	42.100	7.525	7.525	0.000	0.000	0.000	0.000
140	A	176	LYS	1	0.844	0.904	46.234	6.517	6.517	0.000	0.000	0.000	0.000
141	A	177	LYS	1	0.844	0.922	42.049	7.430	7.430	0.000	0.000	0.000	0.000
142	A	178	GLN	0	-0.041	-0.019	43.661	0.318	0.318	0.000	0.000	0.000	0.000
143	A	179	GLU	-1	-0.732	-0.832	44.169	-7.165	-7.165	0.000	0.000	0.000	0.000
144	A	180	VAL	0	-0.004	-0.007	40.948	0.086	0.086	0.000	0.000	0.000	0.000
145	A	181	PHE	0	0.014	0.001	42.868	-0.089	-0.089	0.000	0.000	0.000	0.000
146	A	182	MET	0	0.042	0.038	36.897	0.041	0.041	0.000	0.000	0.000	0.000
147	A	183	GLU	-1	-0.757	-0.830	40.720	-6.852	-6.852	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.023	0.012	37.005	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.028	-0.014	38.331	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	186	SER	0	-0.035	-0.032	41.080	0.188	0.188	0.000	0.000	0.000	0.000
151	A	187	LYS	1	0.940	0.984	44.375	6.642	6.642	0.000	0.000	0.000	0.000
152	A	188	PRO	0	-0.009	-0.017	44.694	-0.123	-0.123	0.000	0.000	0.000	0.000
153	A	189	ASP	-1	-0.941	-0.964	46.553	-6.342	-6.342	0.000	0.000	0.000	0.000
154	A	190	ILE	0	-0.055	-0.025	45.565	-0.094	-0.094	0.000	0.000	0.000	0.000
155	A	191	TYR	0	0.000	-0.012	41.138	0.013	0.013	0.000	0.000	0.000	0.000
156	A	192	THR	0	-0.018	-0.018	41.215	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.012	0.001	36.360	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.039	0.047	38.471	0.065	0.065	0.000	0.000	0.000	0.000
159	A	195	LYS	1	0.884	0.936	36.494	7.907	7.907	0.000	0.000	0.000	0.000
160	A	196	ASP	-1	-0.832	-0.905	32.863	-8.991	-8.991	0.000	0.000	0.000	0.000
161	A	197	THR	0	-0.038	-0.022	32.035	-0.092	-0.092	0.000	0.000	0.000	0.000
162	A	198	PHE	0	0.089	0.040	25.086	0.186	0.186	0.000	0.000	0.000	0.000
163	A	199	PHE	0	0.011	-0.006	30.640	0.082	0.082	0.000	0.000	0.000	0.000
164	A	200	ASN	0	-0.019	0.004	33.882	0.436	0.436	0.000	0.000	0.000	0.000
165	A	201	ASP	-1	-0.761	-0.876	28.987	-10.776	-10.776	0.000	0.000	0.000	0.000
166	A	202	MET	0	-0.022	-0.004	29.603	0.133	0.133	0.000	0.000	0.000	0.000
167	A	203	LEU	0	-0.002	-0.009	32.722	0.147	0.147	0.000	0.000	0.000	0.000
168	A	204	GLU	-1	-0.859	-0.922	34.735	-8.587	-8.587	0.000	0.000	0.000	0.000
169	A	205	LYS	1	0.794	0.882	27.978	11.079	11.079	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.015	0.007	33.307	0.026	0.026	0.000	0.000	0.000	0.000
171	A	207	ASP	-1	-0.827	-0.902	36.028	-7.499	-7.499	0.000	0.000	0.000	0.000
172	A	208	ALA	0	0.008	0.019	38.697	0.327	0.327	0.000	0.000	0.000	0.000
173	A	209	LYS	1	0.784	0.877	40.308	7.108	7.108	0.000	0.000	0.000	0.000
174	A	210	ASN	0	0.008	-0.009	38.837	0.293	0.293	0.000	0.000	0.000	0.000
175	A	211	SER	0	0.005	-0.029	41.605	0.100	0.100	0.000	0.000	0.000	0.000
176	A	212	PHE	0	-0.047	-0.038	43.143	0.240	0.240	0.000	0.000	0.000	0.000
177	A	213	ASP	-1	-0.846	-0.928	40.630	-7.642	-7.642	0.000	0.000	0.000	0.000
178	A	214	ASP	-1	-0.784	-0.848	41.589	-7.059	-7.059	0.000	0.000	0.000	0.000
179	A	215	VAL	0	-0.045	-0.016	41.345	0.044	0.044	0.000	0.000	0.000	0.000
180	A	216	LYS	1	0.848	0.903	36.386	8.557	8.557	0.000	0.000	0.000	0.000
181	A	217	GLY	0	0.017	0.008	35.549	0.121	0.121	0.000	0.000	0.000	0.000
182	A	218	TRP	0	0.034	0.008	33.789	0.280	0.280	0.000	0.000	0.000	0.000
183	A	219	LYS	1	0.846	0.920	38.242	8.021	8.021	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.053	0.037	42.074	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	221	VAL	0	-0.012	-0.010	45.133	0.054	0.054	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.013	0.006	47.882	0.036	0.036	0.000	0.000	0.000	0.000
187	A	223	LYS	1	1.009	0.984	51.320	6.030	6.030	0.000	0.000	0.000	0.000
188	A	224	GLU	-1	-0.832	-0.907	52.822	-5.614	-5.614	0.000	0.000	0.000	0.000
189	A	225	SER	0	-0.035	-0.008	50.069	0.029	0.029	0.000	0.000	0.000	0.000
190	A	226	ILE	0	0.024	0.008	48.043	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	227	ILE	0	-0.020	-0.008	50.594	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	228	LYS	1	0.859	0.923	54.048	5.671	5.671	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.762	0.844	46.822	6.715	6.715	0.000	0.000	0.000	0.000
194	A	230	ASN	0	-0.049	-0.017	50.843	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	231	PRO	0	0.048	0.039	47.317	0.008	0.008	0.000	0.000	0.000	0.000
196	A	232	ASP	-1	-0.781	-0.888	47.433	-6.371	-6.371	0.000	0.000	0.000	0.000
197	A	233	ILE	0	-0.040	-0.020	43.193	0.042	0.042	0.000	0.000	0.000	0.000
198	A	234	LEU	0	-0.034	-0.005	45.256	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	235	ILE	0	0.060	0.016	39.100	0.033	0.033	0.000	0.000	0.000	0.000
200	A	236	SER	0	-0.017	0.009	40.878	-0.132	-0.132	0.000	0.000	0.000	0.000
201	A	237	THR	0	0.064	0.011	35.384	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.817	-0.875	35.799	-7.726	-7.726	0.000	0.000	0.000	0.000
203	A	239	GLY	0	0.073	0.044	36.211	0.086	0.086	0.000	0.000	0.000	0.000
204	A	240	LYS	1	0.769	0.887	36.917	7.737	7.737	0.000	0.000	0.000	0.000
205	A	241	SER	0	0.028	-0.012	40.479	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	242	LYS	1	0.917	0.933	42.428	7.026	7.026	0.000	0.000	0.000	0.000
207	A	243	SER	0	0.006	-0.015	44.531	0.132	0.132	0.000	0.000	0.000	0.000
208	A	244	ASP	-1	-0.824	-0.863	43.644	-6.818	-6.818	0.000	0.000	0.000	0.000
209	A	245	TYR	0	0.004	-0.034	44.359	0.115	0.115	0.000	0.000	0.000	0.000
210	A	246	ILE	0	0.002	0.002	46.460	0.126	0.126	0.000	0.000	0.000	0.000
211	A	247	GLU	-1	-0.831	-0.905	49.607	-5.668	-5.668	0.000	0.000	0.000	0.000
212	A	248	MET	0	-0.055	-0.011	44.801	0.098	0.098	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.012	-0.008	48.143	0.115	0.115	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.874	0.923	51.371	5.885	5.885	0.000	0.000	0.000	0.000
215	A	251	LYS	1	0.821	0.913	53.397	5.936	5.936	0.000	0.000	0.000	0.000
216	A	252	ARG	1	0.724	0.853	46.618	6.594	6.594	0.000	0.000	0.000	0.000
217	A	253	GLY	0	0.042	0.019	54.712	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	254	GLY	0	0.006	-0.001	57.640	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	255	PHE	0	0.039	-0.015	49.703	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.867	-0.929	55.249	-5.533	-5.533	0.000	0.000	0.000	0.000
221	A	257	LYS	1	0.926	0.963	57.816	5.234	5.234	0.000	0.000	0.000	0.000
222	A	258	ILE	0	0.018	0.030	51.160	0.017	0.017	0.000	0.000	0.000	0.000
223	A	259	ASN	0	-0.046	-0.031	52.042	0.161	0.161	0.000	0.000	0.000	0.000
224	A	260	ALA	0	0.017	0.021	48.893	0.045	0.045	0.000	0.000	0.000	0.000
225	A	261	VAL	0	-0.022	-0.006	50.624	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	262	LYS	1	0.832	0.920	53.190	5.757	5.757	0.000	0.000	0.000	0.000
227	A	263	ASN	0	-0.033	-0.015	51.605	0.150	0.150	0.000	0.000	0.000	0.000
228	A	264	THR	0	-0.025	-0.009	50.813	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	265	ARG	1	0.776	0.891	44.101	6.887	6.887	0.000	0.000	0.000	0.000
230	A	266	ILE	0	0.000	-0.002	46.755	-0.061	-0.061	0.000	0.000	0.000	0.000
231	A	267	GLU	-1	-0.832	-0.912	42.053	-7.098	-7.098	0.000	0.000	0.000	0.000
232	A	268	THR	0	-0.099	-0.076	40.410	0.088	0.088	0.000	0.000	0.000	0.000
233	A	269	VAL	0	0.040	0.033	34.347	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.851	-0.930	31.319	-9.365	-9.365	0.000	0.000	0.000	0.000
235	A	271	GLY	0	0.023	-0.012	32.370	-0.212	-0.212	0.000	0.000	0.000	0.000
236	A	272	ASP	-1	-0.926	-0.933	28.527	-10.166	-10.166	0.000	0.000	0.000	0.000
237	A	273	GLU	-1	-0.792	-0.888	26.279	-11.966	-11.966	0.000	0.000	0.000	0.000
238	A	274	VAL	0	-0.064	-0.025	27.509	-0.379	-0.379	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.055	-0.054	28.119	-0.173	-0.173	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.730	0.817	21.585	11.966	11.966	0.000	0.000	0.000	0.000
241	A	277	PRO	0	0.009	0.010	21.575	-0.324	-0.324	0.000	0.000	0.000	0.000
242	A	278	GLY	0	-0.005	-0.031	19.141	-0.911	-0.911	0.000	0.000	0.000	0.000
243	A	279	PRO	0	-0.056	-0.052	16.772	0.271	0.271	0.000	0.000	0.000	0.000
244	A	280	ARG	1	0.780	0.890	19.447	12.619	12.619	0.000	0.000	0.000	0.000
245	A	281	ILE	0	0.022	0.017	22.431	0.540	0.540	0.000	0.000	0.000	0.000
246	A	282	ASP	-1	-0.891	-0.954	24.551	-11.837	-11.837	0.000	0.000	0.000	0.000
247	A	283	GLU	-1	-0.844	-0.912	25.600	-11.338	-11.338	0.000	0.000	0.000	0.000
248	A	284	GLY	0	0.027	0.017	27.710	0.441	0.441	0.000	0.000	0.000	0.000
249	A	285	LEU	0	-0.033	-0.011	28.916	0.412	0.412	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.832	0.890	30.474	9.617	9.617	0.000	0.000	0.000	0.000
251	A	287	ASP	-1	-0.848	-0.916	32.367	-9.066	-9.066	0.000	0.000	0.000	0.000
252	A	288	LEU	0	0.015	0.004	33.863	0.338	0.338	0.000	0.000	0.000	0.000
253	A	289	ARG	1	0.801	0.872	34.720	8.687	8.687	0.000	0.000	0.000	0.000
254	A	290	ASP	-1	-0.801	-0.886	36.321	-8.351	-8.351	0.000	0.000	0.000	0.000
255	A	291	ASP	-1	-0.854	-0.898	38.391	-7.654	-7.654	0.000	0.000	0.000	0.000
256	A	292	ILE	0	-0.032	-0.019	37.695	0.315	0.315	0.000	0.000	0.000	0.000
257	A	293	TYR	0	-0.088	-0.048	38.782	0.405	0.405	0.000	0.000	0.000	0.000
258	A	294	LYS	1	0.830	0.920	41.305	7.566	7.566	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:LYS)