FMO DATABASE

FMODB ID: ZV23N

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	OptH
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	-3390049.579026
FMO2-HF: Nuclear repulsion	3288362.331164
FMO2-HF: Total energy	-101687.247862
FMO2-MP2: Total energy	-101988.353013

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.
-127.409	-124.027	21.827	-13.019	-12.189	-0.133

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 : 0.895 / q_NPA : 0.928

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	-0.060	-0.039	3.606	3.006	4.818	0.006	-0.796	-1.022	0.001
4	A	40	HIS	0	0.030	0.004	2.880	-3.859	-2.579	0.173	-0.640	-0.814	-0.004
5	A	41	ARG	1	0.822	0.916	5.032	20.494	20.545	-0.001	0.000	-0.049	0.000
6	A	42	ILE	0	0.051	0.026	6.052	1.362	1.362	0.000	0.000	0.000	0.000
7	A	43	ILE	0	-0.047	-0.023	9.625	1.087	1.087	0.000	0.000	0.000	0.000
8	A	44	SER	0	-0.003	-0.017	13.349	-0.449	-0.449	0.000	0.000	0.000	0.000
9	A	45	LEU	0	-0.013	-0.024	14.868	0.778	0.778	0.000	0.000	0.000	0.000
10	A	46	ILE	0	0.011	0.014	18.185	0.748	0.748	0.000	0.000	0.000	0.000
11	A	47	PRO	0	0.096	0.054	18.507	-0.822	-0.822	0.000	0.000	0.000	0.000
12	A	48	SER	0	0.078	0.041	18.727	-0.374	-0.374	0.000	0.000	0.000	0.000
13	A	49	ASN	0	-0.043	-0.036	15.280	-0.831	-0.831	0.000	0.000	0.000	0.000
14	A	50	THR	0	-0.024	-0.033	14.320	-1.648	-1.648	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.807	-0.870	14.426	-14.929	-14.929	0.000	0.000	0.000	0.000
16	A	52	ILE	0	-0.005	0.000	12.688	-0.807	-0.807	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.015	-0.014	9.023	-1.617	-1.617	0.000	0.000	0.000	0.000
18	A	54	TYR	0	0.051	0.020	10.379	-1.533	-1.533	0.000	0.000	0.000	0.000
19	A	55	ARG	1	0.844	0.907	12.169	16.898	16.898	0.000	0.000	0.000	0.000
20	A	56	LEU	0	-0.027	0.005	8.123	-0.964	-0.964	0.000	0.000	0.000	0.000
21	A	57	GLY	0	-0.026	-0.014	7.645	-4.385	-4.385	0.000	0.000	0.000	0.000
22	A	58	ILE	0	0.029	0.023	4.751	-1.482	-1.321	-0.001	-0.009	-0.152	0.000
23	A	59	GLY	0	0.016	0.003	7.099	0.963	0.963	0.000	0.000	0.000	0.000
24	A	60	GLU	-1	-0.959	-0.980	6.446	-24.230	-24.230	0.000	0.000	0.000	0.000
25	A	61	ASP	-1	-0.876	-0.934	3.815	-35.092	-34.641	0.003	-0.151	-0.303	-0.001
26	A	62	ILE	0	-0.083	-0.021	6.622	0.837	0.837	0.000	0.000	0.000	0.000
27	A	63	VAL	0	-0.008	-0.016	9.986	1.077	1.077	0.000	0.000	0.000	0.000
28	A	64	GLY	0	-0.054	-0.031	12.428	1.282	1.282	0.000	0.000	0.000	0.000
29	A	65	VAL	0	-0.002	0.014	14.628	-0.821	-0.821	0.000	0.000	0.000	0.000
30	A	66	SER	0	0.030	-0.004	17.154	0.740	0.740	0.000	0.000	0.000	0.000
31	A	67	THR	0	-0.009	-0.026	20.678	-0.132	-0.132	0.000	0.000	0.000	0.000
32	A	68	VAL	0	0.012	0.017	23.463	0.369	0.369	0.000	0.000	0.000	0.000
33	A	69	ASP	-1	-0.782	-0.842	18.617	-14.422	-14.422	0.000	0.000	0.000	0.000
34	A	70	ASP	-1	-0.814	-0.896	21.541	-11.852	-11.852	0.000	0.000	0.000	0.000
35	A	71	TYR	0	0.006	0.036	19.659	0.301	0.301	0.000	0.000	0.000	0.000
36	A	72	PRO	0	0.003	-0.014	16.744	-0.476	-0.476	0.000	0.000	0.000	0.000
37	A	73	LYS	1	0.979	0.975	19.823	11.683	11.683	0.000	0.000	0.000	0.000
38	A	74	ASP	-1	-0.871	-0.960	20.060	-12.089	-12.089	0.000	0.000	0.000	0.000
39	A	75	VAL	0	0.048	0.043	16.053	-0.275	-0.275	0.000	0.000	0.000	0.000
40	A	76	LYS	1	0.877	0.921	17.169	10.862	10.862	0.000	0.000	0.000	0.000
41	A	77	LYS	1	0.828	0.935	19.442	11.610	11.610	0.000	0.000	0.000	0.000
42	A	78	GLY	0	0.002	0.001	17.147	-0.512	-0.512	0.000	0.000	0.000	0.000
43	A	79	LYS	1	0.860	0.943	13.017	15.834	15.834	0.000	0.000	0.000	0.000
44	A	80	LYS	1	0.889	0.937	16.492	13.322	13.322	0.000	0.000	0.000	0.000
45	A	81	GLN	0	0.052	0.021	18.119	-0.271	-0.271	0.000	0.000	0.000	0.000
46	A	82	PHE	0	-0.016	-0.019	17.033	0.333	0.333	0.000	0.000	0.000	0.000
47	A	83	ASP	-1	-0.786	-0.897	21.886	-10.232	-10.232	0.000	0.000	0.000	0.000
48	A	84	ALA	0	0.004	-0.017	22.768	0.031	0.031	0.000	0.000	0.000	0.000
49	A	85	MET	0	-0.023	-0.009	24.225	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	86	ASN	0	-0.079	-0.024	27.163	0.415	0.415	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.021	0.006	21.905	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	88	ASN	0	0.070	0.032	24.428	0.139	0.139	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.972	0.974	23.353	10.158	10.158	0.000	0.000	0.000	0.000
54	A	90	GLU	-1	-0.884	-0.951	22.734	-10.924	-10.924	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.910	-0.962	22.015	-11.153	-11.153	0.000	0.000	0.000	0.000
56	A	92	LEU	0	-0.029	-0.016	18.388	-0.511	-0.511	0.000	0.000	0.000	0.000
57	A	93	ILE	0	0.033	0.017	17.877	-0.733	-0.733	0.000	0.000	0.000	0.000
58	A	94	LYS	1	0.904	0.965	18.460	10.574	10.574	0.000	0.000	0.000	0.000
59	A	95	ALA	0	-0.010	0.003	15.616	-0.157	-0.157	0.000	0.000	0.000	0.000
60	A	96	LYS	1	0.850	0.928	14.385	12.730	12.730	0.000	0.000	0.000	0.000
61	A	97	PRO	0	0.027	0.029	11.785	-0.802	-0.802	0.000	0.000	0.000	0.000
62	A	98	ASP	-1	-0.766	-0.888	7.386	-25.809	-25.809	0.000	0.000	0.000	0.000
63	A	99	LEU	0	-0.041	-0.024	9.151	-0.352	-0.352	0.000	0.000	0.000	0.000
64	A	100	ILE	0	-0.015	0.000	11.143	0.558	0.558	0.000	0.000	0.000	0.000
65	A	101	LEU	0	-0.011	-0.003	11.984	0.167	0.167	0.000	0.000	0.000	0.000
66	A	102	ALA	0	0.011	0.002	14.593	0.563	0.563	0.000	0.000	0.000	0.000
67	A	103	HIS	0	0.108	0.084	18.363	-0.386	-0.386	0.000	0.000	0.000	0.000
68	A	104	GLU	-1	-0.910	-0.965	21.145	-11.865	-11.865	0.000	0.000	0.000	0.000
69	A	105	SER	0	0.024	-0.006	24.065	0.476	0.476	0.000	0.000	0.000	0.000
70	A	106	GLN	0	0.008	-0.013	21.566	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	107	LYS	1	0.930	0.961	23.874	12.670	12.670	0.000	0.000	0.000	0.000
72	A	108	ASN	0	-0.006	-0.007	26.033	0.089	0.089	0.000	0.000	0.000	0.000
73	A	109	SER	0	0.005	0.006	27.886	0.263	0.263	0.000	0.000	0.000	0.000
74	A	110	ALA	0	0.093	0.044	23.108	0.100	0.100	0.000	0.000	0.000	0.000
75	A	111	GLY	0	-0.018	-0.003	24.470	-0.208	-0.208	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.868	0.934	25.493	9.218	9.218	0.000	0.000	0.000	0.000
77	A	113	VAL	0	0.012	0.015	23.632	0.111	0.111	0.000	0.000	0.000	0.000
78	A	114	LEU	0	0.031	0.003	19.338	-0.162	-0.162	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.949	0.987	21.677	10.157	10.157	0.000	0.000	0.000	0.000
80	A	116	SER	0	0.013	-0.006	23.832	0.056	0.056	0.000	0.000	0.000	0.000
81	A	117	LEU	0	0.009	0.002	17.774	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	118	LYS	1	0.979	0.994	19.127	13.473	13.473	0.000	0.000	0.000	0.000
83	A	119	ASP	-1	-0.861	-0.911	20.175	-11.778	-11.778	0.000	0.000	0.000	0.000
84	A	120	LYS	1	0.735	0.864	20.033	12.108	12.108	0.000	0.000	0.000	0.000
85	A	121	GLY	0	0.035	0.024	18.193	-0.235	-0.235	0.000	0.000	0.000	0.000
86	A	122	VAL	0	-0.016	0.007	13.970	-0.985	-0.985	0.000	0.000	0.000	0.000
87	A	123	LYS	1	0.940	0.978	12.360	21.514	21.514	0.000	0.000	0.000	0.000
88	A	124	VAL	0	-0.007	-0.006	14.196	-0.292	-0.292	0.000	0.000	0.000	0.000
89	A	125	VAL	0	-0.044	-0.028	14.157	0.228	0.228	0.000	0.000	0.000	0.000
90	A	126	TYR	0	-0.028	-0.016	16.877	0.227	0.227	0.000	0.000	0.000	0.000
91	A	127	VAL	0	-0.005	-0.009	16.196	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	128	LYS	1	0.912	0.968	18.605	16.753	16.753	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.872	-0.967	21.695	-12.084	-12.084	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.053	-0.005	22.379	0.247	0.247	0.000	0.000	0.000	0.000
95	A	131	GLN	0	0.047	0.007	24.381	0.633	0.633	0.000	0.000	0.000	0.000
96	A	132	SER	0	0.024	0.018	26.318	0.286	0.286	0.000	0.000	0.000	0.000
97	A	133	ILE	0	0.057	0.021	24.625	-0.523	-0.523	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.907	-0.966	23.205	-13.213	-13.213	0.000	0.000	0.000	0.000
99	A	135	GLU	-1	-0.867	-0.924	21.886	-12.681	-12.681	0.000	0.000	0.000	0.000
100	A	136	THR	0	-0.009	-0.015	20.417	-0.704	-0.704	0.000	0.000	0.000	0.000
101	A	137	TYR	0	0.018	0.006	18.559	-1.002	-1.002	0.000	0.000	0.000	0.000
102	A	138	ASP	-1	-0.865	-0.930	17.092	-16.520	-16.520	0.000	0.000	0.000	0.000
103	A	139	THR	0	-0.161	-0.086	16.523	-1.406	-1.406	0.000	0.000	0.000	0.000
104	A	140	PHE	0	0.044	0.016	14.347	-1.625	-1.625	0.000	0.000	0.000	0.000
105	A	141	LYS	1	0.932	0.968	10.713	23.332	23.332	0.000	0.000	0.000	0.000
106	A	142	SER	0	-0.034	-0.014	11.700	-1.506	-1.506	0.000	0.000	0.000	0.000
107	A	143	ILE	0	0.018	0.008	10.353	-1.647	-1.647	0.000	0.000	0.000	0.000
108	A	144	GLY	0	0.040	0.016	8.295	-2.486	-2.486	0.000	0.000	0.000	0.000
109	A	145	GLN	0	-0.006	0.009	7.134	-4.172	-4.172	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.088	-0.032	8.173	-2.268	-2.268	0.000	0.000	0.000	0.000
111	A	147	THR	0	-0.032	-0.047	6.077	-2.060	-2.060	0.000	0.000	0.000	0.000
112	A	148	ASP	-1	-0.850	-0.897	1.694	-129.734	-133.970	20.111	-9.177	-6.697	-0.102
113	A	149	ARG	1	0.839	0.900	2.558	20.881	24.620	1.538	-2.243	-3.034	-0.027
114	A	150	GLU	-1	-0.879	-0.947	5.004	-28.949	-28.885	-0.001	-0.003	-0.060	0.000
115	A	151	LYS	1	0.806	0.892	6.093	34.072	34.072	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.059	0.011	4.701	1.373	1.433	-0.001	0.000	-0.058	0.000
117	A	153	ALA	0	0.045	0.031	8.921	2.989	2.989	0.000	0.000	0.000	0.000
118	A	154	LYS	1	0.834	0.915	10.677	21.948	21.948	0.000	0.000	0.000	0.000
119	A	155	GLU	-1	-0.797	-0.885	11.675	-23.643	-23.643	0.000	0.000	0.000	0.000
120	A	156	LEU	0	0.016	0.015	12.950	1.361	1.361	0.000	0.000	0.000	0.000
121	A	157	VAL	0	-0.032	-0.008	14.740	1.383	1.383	0.000	0.000	0.000	0.000
122	A	158	ASP	-1	-0.869	-0.932	16.494	-16.863	-16.863	0.000	0.000	0.000	0.000
123	A	159	GLU	-1	-0.879	-0.904	17.587	-14.897	-14.897	0.000	0.000	0.000	0.000
124	A	160	THR	0	0.019	-0.017	18.315	0.885	0.885	0.000	0.000	0.000	0.000
125	A	161	LYS	1	0.937	0.974	19.819	15.556	15.556	0.000	0.000	0.000	0.000
126	A	162	HIS	0	0.008	0.033	22.291	0.648	0.648	0.000	0.000	0.000	0.000
127	A	163	ASN	0	-0.029	-0.031	22.183	0.992	0.992	0.000	0.000	0.000	0.000
128	A	164	VAL	0	0.050	0.022	24.708	0.545	0.545	0.000	0.000	0.000	0.000
129	A	165	ASP	-1	-0.877	-0.944	26.487	-11.287	-11.287	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.863	0.953	26.506	11.885	11.885	0.000	0.000	0.000	0.000
131	A	167	ILE	0	0.004	0.011	29.387	0.447	0.447	0.000	0.000	0.000	0.000
132	A	168	ILE	0	0.029	0.049	29.747	0.414	0.414	0.000	0.000	0.000	0.000
133	A	169	ASN	0	-0.074	-0.057	31.486	0.571	0.571	0.000	0.000	0.000	0.000
134	A	170	SER	0	-0.101	-0.062	34.311	0.298	0.298	0.000	0.000	0.000	0.000
135	A	171	VAL	0	-0.016	-0.003	36.118	0.300	0.300	0.000	0.000	0.000	0.000
136	A	172	PRO	0	-0.006	0.000	38.435	0.059	0.059	0.000	0.000	0.000	0.000
137	A	173	LYS	1	0.989	0.990	41.788	7.408	7.408	0.000	0.000	0.000	0.000
138	A	174	HIS	0	-0.010	-0.002	42.672	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	175	HIS	1	0.874	0.939	41.703	7.520	7.520	0.000	0.000	0.000	0.000
140	A	176	LYS	1	0.854	0.930	46.310	6.514	6.514	0.000	0.000	0.000	0.000
141	A	177	LYS	1	0.879	0.934	42.476	7.366	7.366	0.000	0.000	0.000	0.000
142	A	178	GLN	0	-0.049	-0.031	44.356	0.302	0.302	0.000	0.000	0.000	0.000
143	A	179	GLU	-1	-0.914	-0.953	44.301	-6.942	-6.942	0.000	0.000	0.000	0.000
144	A	180	VAL	0	0.030	0.014	40.844	0.130	0.130	0.000	0.000	0.000	0.000
145	A	181	PHE	0	-0.003	-0.001	43.098	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	182	MET	0	0.030	0.027	37.068	0.016	0.016	0.000	0.000	0.000	0.000
147	A	183	GLU	-1	-0.729	-0.804	41.042	-6.810	-6.810	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.016	-0.009	37.258	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	185	SER	0	-0.020	-0.002	39.221	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	186	SER	0	-0.041	-0.022	41.833	0.197	0.197	0.000	0.000	0.000	0.000
151	A	187	LYS	1	0.928	0.993	44.729	6.607	6.607	0.000	0.000	0.000	0.000
152	A	188	PRO	0	-0.043	-0.047	45.103	-0.128	-0.128	0.000	0.000	0.000	0.000
153	A	189	ASP	-1	-0.877	-0.932	46.969	-6.343	-6.343	0.000	0.000	0.000	0.000
154	A	190	ILE	0	-0.043	-0.027	45.942	-0.112	-0.112	0.000	0.000	0.000	0.000
155	A	191	TYR	0	-0.013	-0.012	41.568	0.023	0.023	0.000	0.000	0.000	0.000
156	A	192	THR	0	-0.031	-0.004	41.760	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.005	-0.002	36.772	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.035	0.042	38.828	0.098	0.098	0.000	0.000	0.000	0.000
159	A	195	LYS	1	0.945	0.962	36.847	7.912	7.912	0.000	0.000	0.000	0.000
160	A	196	ASP	-1	-0.923	-0.958	33.054	-9.148	-9.148	0.000	0.000	0.000	0.000
161	A	197	THR	0	-0.034	-0.024	32.458	-0.117	-0.117	0.000	0.000	0.000	0.000
162	A	198	PHE	0	0.063	0.024	25.265	0.111	0.111	0.000	0.000	0.000	0.000
163	A	199	PHE	0	0.021	0.001	30.792	0.054	0.054	0.000	0.000	0.000	0.000
164	A	200	ASN	0	-0.041	-0.006	33.906	0.416	0.416	0.000	0.000	0.000	0.000
165	A	201	ASP	-1	-0.754	-0.873	29.184	-10.589	-10.589	0.000	0.000	0.000	0.000
166	A	202	MET	0	-0.029	-0.005	29.178	0.123	0.123	0.000	0.000	0.000	0.000
167	A	203	LEU	0	-0.004	-0.009	32.642	0.136	0.136	0.000	0.000	0.000	0.000
168	A	204	GLU	-1	-0.923	-0.960	34.434	-8.754	-8.754	0.000	0.000	0.000	0.000
169	A	205	LYS	1	0.857	0.928	29.170	10.521	10.521	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.029	0.003	33.400	0.067	0.067	0.000	0.000	0.000	0.000
171	A	207	ASP	-1	-0.842	-0.914	36.062	-7.549	-7.549	0.000	0.000	0.000	0.000
172	A	208	ALA	0	-0.020	-0.007	38.689	0.319	0.319	0.000	0.000	0.000	0.000
173	A	209	LYS	1	0.849	0.907	39.980	7.074	7.074	0.000	0.000	0.000	0.000
174	A	210	ASN	0	0.009	-0.006	38.763	0.257	0.257	0.000	0.000	0.000	0.000
175	A	211	SER	0	0.022	-0.010	41.851	0.088	0.088	0.000	0.000	0.000	0.000
176	A	212	PHE	0	-0.039	-0.028	43.303	0.230	0.230	0.000	0.000	0.000	0.000
177	A	213	ASP	-1	-0.821	-0.897	41.239	-7.487	-7.487	0.000	0.000	0.000	0.000
178	A	214	ASP	-1	-0.774	-0.855	41.967	-7.033	-7.033	0.000	0.000	0.000	0.000
179	A	215	VAL	0	-0.054	-0.009	41.499	0.041	0.041	0.000	0.000	0.000	0.000
180	A	216	LYS	1	0.948	0.969	37.585	8.258	8.258	0.000	0.000	0.000	0.000
181	A	217	GLY	0	0.018	0.005	36.032	0.114	0.114	0.000	0.000	0.000	0.000
182	A	218	TRP	0	0.040	0.017	34.329	0.227	0.227	0.000	0.000	0.000	0.000
183	A	219	LYS	1	0.893	0.946	38.833	7.834	7.834	0.000	0.000	0.000	0.000
184	A	220	SER	0	0.032	0.028	42.589	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	221	VAL	0	-0.002	0.001	45.652	0.069	0.069	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.026	0.013	48.184	0.026	0.026	0.000	0.000	0.000	0.000
187	A	223	LYS	1	1.021	0.982	51.413	5.930	5.930	0.000	0.000	0.000	0.000
188	A	224	GLU	-1	-0.926	-0.950	53.165	-5.557	-5.557	0.000	0.000	0.000	0.000
189	A	225	SER	0	-0.029	-0.027	50.577	0.025	0.025	0.000	0.000	0.000	0.000
190	A	226	ILE	0	0.024	0.013	48.402	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	227	ILE	0	-0.022	-0.007	50.900	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	228	LYS	1	0.926	0.964	54.248	5.676	5.676	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.757	0.844	47.101	6.682	6.682	0.000	0.000	0.000	0.000
194	A	230	ASN	0	-0.049	0.002	51.196	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	231	PRO	0	0.060	0.045	47.370	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	232	ASP	-1	-0.753	-0.876	47.792	-6.343	-6.343	0.000	0.000	0.000	0.000
197	A	233	ILE	0	-0.021	-0.014	43.543	0.051	0.051	0.000	0.000	0.000	0.000
198	A	234	LEU	0	-0.045	-0.016	45.310	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	235	ILE	0	0.063	0.026	38.994	0.016	0.016	0.000	0.000	0.000	0.000
200	A	236	SER	0	-0.021	0.013	41.431	-0.111	-0.111	0.000	0.000	0.000	0.000
201	A	237	THR	0	0.053	0.000	36.132	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.900	-0.953	36.503	-7.692	-7.692	0.000	0.000	0.000	0.000
203	A	239	GLY	0	0.053	0.045	36.788	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	240	LYS	1	0.911	0.969	37.642	7.367	7.367	0.000	0.000	0.000	0.000
205	A	241	SER	0	0.068	0.030	41.132	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	242	LYS	1	0.985	0.980	42.934	7.043	7.043	0.000	0.000	0.000	0.000
207	A	243	SER	0	0.010	-0.011	44.905	0.069	0.069	0.000	0.000	0.000	0.000
208	A	244	ASP	-1	-0.880	-0.932	45.428	-6.526	-6.526	0.000	0.000	0.000	0.000
209	A	245	TYR	0	-0.040	-0.074	44.805	0.100	0.100	0.000	0.000	0.000	0.000
210	A	246	ILE	0	-0.002	-0.010	46.902	0.109	0.109	0.000	0.000	0.000	0.000
211	A	247	GLU	-1	-0.930	-0.970	49.953	-5.723	-5.723	0.000	0.000	0.000	0.000
212	A	248	MET	0	-0.099	-0.045	45.613	0.094	0.094	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.048	-0.017	48.593	0.092	0.092	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.973	0.987	51.950	5.858	5.858	0.000	0.000	0.000	0.000
215	A	251	LYS	1	0.941	0.981	53.842	5.880	5.880	0.000	0.000	0.000	0.000
216	A	252	ARG	1	0.718	0.853	47.434	6.584	6.584	0.000	0.000	0.000	0.000
217	A	253	GLY	0	0.044	0.022	55.357	0.039	0.039	0.000	0.000	0.000	0.000
218	A	254	GLY	0	0.019	-0.011	57.295	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	255	PHE	0	0.047	-0.011	50.068	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.894	-0.931	55.572	-5.469	-5.469	0.000	0.000	0.000	0.000
221	A	257	LYS	1	0.886	0.947	58.103	5.225	5.225	0.000	0.000	0.000	0.000
222	A	258	ILE	0	0.043	0.026	51.468	0.023	0.023	0.000	0.000	0.000	0.000
223	A	259	ASN	0	-0.061	-0.063	52.219	0.162	0.162	0.000	0.000	0.000	0.000
224	A	260	ALA	0	0.010	0.015	49.025	0.046	0.046	0.000	0.000	0.000	0.000
225	A	261	VAL	0	-0.008	0.001	50.923	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	262	LYS	1	0.830	0.940	53.270	5.716	5.716	0.000	0.000	0.000	0.000
227	A	263	ASN	0	-0.033	-0.017	52.186	0.144	0.144	0.000	0.000	0.000	0.000
228	A	264	THR	0	-0.041	-0.013	50.910	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	265	ARG	1	0.777	0.899	44.710	6.834	6.834	0.000	0.000	0.000	0.000
230	A	266	ILE	0	0.008	0.003	46.890	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	267	GLU	-1	-0.856	-0.948	42.168	-7.131	-7.131	0.000	0.000	0.000	0.000
232	A	268	THR	0	-0.099	-0.048	40.859	0.060	0.060	0.000	0.000	0.000	0.000
233	A	269	VAL	0	0.069	0.044	35.185	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.843	-0.940	32.708	-9.186	-9.186	0.000	0.000	0.000	0.000
235	A	271	GLY	0	0.003	-0.020	32.771	-0.262	-0.262	0.000	0.000	0.000	0.000
236	A	272	ASP	-1	-0.913	-0.937	29.305	-10.110	-10.110	0.000	0.000	0.000	0.000
237	A	273	GLU	-1	-0.916	-0.937	27.744	-11.447	-11.447	0.000	0.000	0.000	0.000
238	A	274	VAL	0	-0.020	-0.012	28.332	-0.386	-0.386	0.000	0.000	0.000	0.000
239	A	275	SER	0	-0.090	-0.062	28.553	-0.268	-0.268	0.000	0.000	0.000	0.000
240	A	276	ARG	1	0.798	0.864	22.495	11.764	11.764	0.000	0.000	0.000	0.000
241	A	277	PRO	0	0.014	0.021	21.923	-0.307	-0.307	0.000	0.000	0.000	0.000
242	A	278	GLY	0	-0.009	-0.037	19.573	-0.890	-0.890	0.000	0.000	0.000	0.000
243	A	279	PRO	0	-0.066	-0.061	17.068	0.231	0.231	0.000	0.000	0.000	0.000
244	A	280	ARG	1	0.882	0.930	19.714	12.780	12.780	0.000	0.000	0.000	0.000
245	A	281	ILE	0	0.034	0.032	22.722	0.498	0.498	0.000	0.000	0.000	0.000
246	A	282	ASP	-1	-0.921	-0.968	24.772	-11.761	-11.761	0.000	0.000	0.000	0.000
247	A	283	GLU	-1	-0.904	-0.957	25.801	-11.345	-11.345	0.000	0.000	0.000	0.000
248	A	284	GLY	0	0.063	0.041	28.095	0.407	0.407	0.000	0.000	0.000	0.000
249	A	285	LEU	0	-0.053	-0.030	29.255	0.398	0.398	0.000	0.000	0.000	0.000
250	A	286	LYS	1	0.934	0.952	30.839	9.845	9.845	0.000	0.000	0.000	0.000
251	A	287	ASP	-1	-0.885	-0.932	32.698	-9.161	-9.161	0.000	0.000	0.000	0.000
252	A	288	LEU	0	0.009	-0.007	34.141	0.320	0.320	0.000	0.000	0.000	0.000
253	A	289	ARG	1	0.806	0.910	35.206	8.650	8.650	0.000	0.000	0.000	0.000
254	A	290	ASP	-1	-0.873	-0.944	36.945	-8.265	-8.265	0.000	0.000	0.000	0.000
255	A	291	ASP	-1	-0.920	-0.947	38.923	-7.750	-7.750	0.000	0.000	0.000	0.000
256	A	292	ILE	0	-0.064	-0.032	38.345	0.305	0.305	0.000	0.000	0.000	0.000
257	A	293	TYR	0	-0.107	-0.068	39.037	0.402	0.402	0.000	0.000	0.000	0.000
258	A	294	LYS	1	0.928	0.981	41.977	7.268	7.268	0.000	0.000	0.000	0.000

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