FMO DATABASE

FMODB ID: VQ2Y1

Calculation Name: 3MZV-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: 3MZV

Chain ID: A

ChEMBL ID:
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UniProt ID: Q07D00

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4541154.436332
FMO2-HF: Nuclear repulsion	4419639.663754
FMO2-HF: Total energy	-121514.772579
FMO2-MP2: Total energy	-121869.962945

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:9:LYS)

Summations of interaction energy for fragment #1(A:9: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.
-152.33	-143.503	8.981	-6.924	-10.885	-0.066

Interaction energy analysis for fragmet #1(A:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.954 / q_NPA : 0.970

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	11	HIS	0	0.037	0.011	1.934	7.840	10.334	3.061	-1.836	-3.718	-0.008
4	A	12	ASP	-1	-0.859	-0.926	2.107	-68.119	-65.306	5.633	-3.837	-4.610	-0.050
5	A	13	ARG	1	0.865	0.908	3.646	31.917	32.684	0.007	-0.220	-0.555	0.000
6	A	14	LEU	0	0.006	0.010	5.512	3.326	3.326	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.061	0.023	7.658	2.465	2.465	0.000	0.000	0.000	0.000
8	A	16	GLN	0	-0.055	-0.024	7.739	0.810	0.810	0.000	0.000	0.000	0.000
9	A	17	ALA	0	-0.040	-0.029	9.413	1.913	1.913	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.013	-0.003	11.475	1.487	1.487	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.002	0.014	12.800	0.667	0.667	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.944	-0.981	14.180	-12.532	-12.532	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.724	-0.829	17.048	-13.631	-13.631	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.005	-0.014	13.506	0.546	0.546	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.014	0.016	16.780	0.156	0.156	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.040	0.020	19.148	0.531	0.531	0.000	0.000	0.000	0.000
17	A	25	VAL	0	0.002	0.000	18.374	0.465	0.465	0.000	0.000	0.000	0.000
18	A	26	ASN	0	0.012	0.003	16.584	0.035	0.035	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.022	-0.005	20.440	0.416	0.416	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.031	0.018	23.736	0.473	0.473	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.002	0.008	20.073	0.427	0.427	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.944	0.957	24.118	11.941	11.941	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.887	-0.931	25.882	-9.849	-9.849	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.774	0.860	27.840	10.399	10.399	0.000	0.000	0.000	0.000
25	A	33	MET	0	-0.033	-0.009	25.215	0.081	0.081	0.000	0.000	0.000	0.000
26	A	34	SER	0	0.011	0.016	28.696	0.173	0.173	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.032	-0.013	31.538	0.259	0.259	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.931	-0.947	34.825	-8.366	-8.366	0.000	0.000	0.000	0.000
29	A	37	HIS	0	-0.008	-0.018	37.834	0.056	0.056	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.029	-0.008	36.325	0.126	0.126	0.000	0.000	0.000	0.000
31	A	39	PRO	0	0.083	0.032	34.040	-0.268	-0.268	0.000	0.000	0.000	0.000
32	A	40	ARG	1	0.972	0.987	32.078	8.972	8.972	0.000	0.000	0.000	0.000
33	A	41	ILE	0	0.024	0.029	30.438	-0.342	-0.342	0.000	0.000	0.000	0.000
34	A	42	PRO	0	0.005	0.008	28.296	-0.438	-0.438	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.910	-0.949	27.098	-10.869	-10.869	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.021	-0.024	26.317	-0.505	-0.505	0.000	0.000	0.000	0.000
37	A	45	THR	0	-0.033	-0.032	24.158	-0.504	-0.504	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.050	-0.021	22.918	-0.690	-0.690	0.000	0.000	0.000	0.000
39	A	47	HIS	0	0.102	0.044	21.405	-1.040	-1.040	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.024	0.002	19.680	-1.051	-1.051	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.029	0.013	17.734	-1.029	-1.029	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.988	-0.974	17.163	-16.021	-16.021	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.030	-0.014	15.849	-0.847	-0.847	0.000	0.000	0.000	0.000
44	A	52	GLY	0	-0.030	-0.024	13.781	-0.971	-0.971	0.000	0.000	0.000	0.000
45	A	53	GLY	0	-0.006	0.006	11.888	0.613	0.613	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.943	0.966	4.752	45.849	45.921	-0.001	0.000	-0.071	0.000
47	A	55	ARG	1	0.800	0.839	9.367	19.348	19.348	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.037	0.008	7.169	0.302	0.302	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.966	0.997	11.065	19.222	19.222	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.050	0.039	14.520	0.481	0.481	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.005	-0.009	8.173	0.491	0.491	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.010	0.002	12.021	0.400	0.400	0.000	0.000	0.000	0.000
53	A	61	THR	0	-0.011	0.007	14.420	0.554	0.554	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.039	-0.021	15.473	0.623	0.623	0.000	0.000	0.000	0.000
55	A	63	ALA	0	-0.002	-0.012	13.528	0.509	0.509	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.003	0.008	15.647	0.489	0.489	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.039	0.020	18.338	0.530	0.530	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.807	0.877	17.336	14.043	14.043	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.056	-0.007	16.536	0.296	0.296	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.051	-0.028	19.088	0.339	0.339	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.013	-0.002	22.124	0.511	0.511	0.000	0.000	0.000	0.000
62	A	70	TYR	0	0.006	0.033	23.338	0.296	0.296	0.000	0.000	0.000	0.000
63	A	71	GLY	0	-0.008	-0.018	22.769	-0.474	-0.474	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.028	0.004	24.366	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.031	-0.029	25.193	0.322	0.322	0.000	0.000	0.000	0.000
66	A	74	PHE	0	0.042	-0.008	25.359	-0.377	-0.377	0.000	0.000	0.000	0.000
67	A	75	HIS	0	0.033	0.012	19.908	0.401	0.401	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.008	0.010	21.034	-0.509	-0.509	0.000	0.000	0.000	0.000
69	A	77	HIS	0	0.055	0.017	22.381	-0.556	-0.556	0.000	0.000	0.000	0.000
70	A	78	LEU	0	0.023	0.015	23.246	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.023	0.020	18.307	-0.258	-0.258	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.019	0.000	19.866	-0.513	-0.513	0.000	0.000	0.000	0.000
73	A	81	THR	0	-0.037	-0.025	21.858	0.118	0.118	0.000	0.000	0.000	0.000
74	A	82	VAL	0	0.013	0.007	18.491	0.044	0.044	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.792	-0.852	16.760	-18.089	-18.089	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.025	-0.008	19.762	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	85	ILE	0	0.036	0.030	23.247	0.130	0.130	0.000	0.000	0.000	0.000
78	A	86	HIS	0	-0.017	-0.011	17.180	-0.883	-0.883	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.016	-0.015	20.758	-0.255	-0.255	0.000	0.000	0.000	0.000
80	A	88	ALA	0	-0.014	-0.006	21.965	0.156	0.156	0.000	0.000	0.000	0.000
81	A	89	THR	0	-0.031	-0.026	22.771	0.136	0.136	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.037	-0.012	18.132	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.047	-0.022	22.763	0.178	0.178	0.000	0.000	0.000	0.000
84	A	92	HIS	0	0.000	-0.014	25.723	0.141	0.141	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.874	-0.931	23.610	-12.674	-12.674	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.861	-0.924	23.306	-13.664	-13.664	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.080	-0.034	26.275	0.323	0.323	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.067	-0.032	28.611	0.353	0.353	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.761	-0.846	24.589	-12.490	-12.490	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.863	-0.920	27.664	-9.776	-9.776	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.082	-0.052	24.206	0.157	0.157	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.731	0.863	24.777	10.466	10.466	0.000	0.000	0.000	0.000
93	A	101	GLN	0	0.002	-0.007	20.676	-0.478	-0.478	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.918	0.945	18.208	14.536	14.536	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.782	0.873	14.327	18.175	18.175	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.037	0.032	15.831	-0.559	-0.559	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.908	0.949	16.991	16.271	16.271	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.014	-0.003	20.016	0.131	0.131	0.000	0.000	0.000	0.000
99	A	107	THR	0	-0.007	0.012	22.926	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.040	0.001	24.431	0.345	0.345	0.000	0.000	0.000	0.000
101	A	109	ASN	0	0.000	-0.006	26.654	0.585	0.585	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.009	0.020	26.600	0.435	0.435	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.060	-0.015	26.269	0.233	0.233	0.000	0.000	0.000	0.000
104	A	112	TRP	0	-0.055	-0.028	26.941	0.269	0.269	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.778	-0.913	32.244	-8.926	-8.926	0.000	0.000	0.000	0.000
106	A	114	ASN	0	0.105	0.036	32.059	-0.531	-0.531	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.861	0.943	33.094	8.102	8.102	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.046	-0.020	31.112	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	117	SER	0	0.019	0.006	28.670	-0.261	-0.261	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.031	0.021	29.820	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.000	-0.004	32.354	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.006	-0.004	28.099	0.064	0.064	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.059	0.025	28.129	-0.187	-0.187	0.000	0.000	0.000	0.000
114	A	122	ASP	-1	-0.873	-0.939	29.114	-9.517	-9.517	0.000	0.000	0.000	0.000
115	A	123	TYR	0	-0.095	-0.060	30.744	0.277	0.277	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.012	-0.014	25.218	0.011	0.011	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.070	0.034	26.918	-0.121	-0.121	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.006	0.010	29.342	0.066	0.066	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.868	0.905	29.614	9.444	9.444	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.074	-0.028	26.291	-0.075	-0.075	0.000	0.000	0.000	0.000
121	A	129	PHE	0	0.043	0.009	28.176	0.065	0.065	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.014	0.017	30.984	0.013	0.013	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.061	-0.016	25.790	0.170	0.170	0.000	0.000	0.000	0.000
124	A	132	MET	0	0.044	0.042	27.566	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.050	-0.044	29.519	0.208	0.208	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.827	-0.899	30.711	-9.251	-9.251	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.085	-0.052	27.898	0.119	0.119	0.000	0.000	0.000	0.000
128	A	136	GLY	0	-0.022	-0.002	31.140	0.101	0.101	0.000	0.000	0.000	0.000
129	A	137	ASN	0	-0.001	0.013	30.618	0.219	0.219	0.000	0.000	0.000	0.000
130	A	138	MET	0	0.033	-0.009	32.032	-0.161	-0.161	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.842	0.893	30.175	9.411	9.411	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.026	-0.006	27.063	-0.143	-0.143	0.000	0.000	0.000	0.000
133	A	141	MET	0	-0.035	-0.013	28.354	-0.157	-0.157	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.954	-0.968	30.667	-9.297	-9.297	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.067	0.038	25.974	-0.098	-0.098	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.023	-0.026	23.541	-0.276	-0.276	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.011	0.001	27.153	-0.171	-0.171	0.000	0.000	0.000	0.000
138	A	146	ASN	0	0.005	0.007	28.722	0.211	0.211	0.000	0.000	0.000	0.000
139	A	147	ALA	0	0.006	-0.005	24.528	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.021	-0.013	26.549	-0.223	-0.223	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.015	-0.002	27.728	0.009	0.009	0.000	0.000	0.000	0.000
142	A	150	VAL	0	-0.005	-0.008	26.690	0.030	0.030	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.017	0.002	23.117	-0.081	-0.081	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.019	0.012	26.695	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.969	-0.976	29.899	-9.251	-9.251	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.011	-0.001	27.879	0.128	0.128	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.931	-0.971	25.074	-12.173	-12.173	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.004	0.004	28.829	0.189	0.189	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.033	-0.021	30.921	0.234	0.234	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.015	-0.005	25.332	-0.239	-0.239	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.008	-0.005	30.000	0.086	0.086	0.000	0.000	0.000	0.000
152	A	160	THR	0	-0.092	-0.032	32.581	0.308	0.308	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.058	-0.034	32.154	0.218	0.218	0.000	0.000	0.000	0.000
154	A	162	ALA	0	0.048	0.032	31.544	-0.132	-0.132	0.000	0.000	0.000	0.000
155	A	163	GLN	0	-0.061	-0.034	30.987	0.621	0.621	0.000	0.000	0.000	0.000
156	A	164	ASN	0	0.063	0.055	33.619	0.387	0.387	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.035	-0.014	34.571	-0.208	-0.208	0.000	0.000	0.000	0.000
158	A	166	ALA	0	-0.070	-0.025	36.261	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.039	-0.013	31.130	0.077	0.077	0.000	0.000	0.000	0.000
160	A	168	THR	0	0.024	0.013	33.201	-0.258	-0.258	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.785	-0.913	28.199	-11.215	-11.215	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.926	-0.957	28.745	-9.923	-9.923	0.000	0.000	0.000	0.000
163	A	171	ILE	0	-0.040	-0.028	29.877	-0.142	-0.142	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.001	-0.041	21.996	-0.154	-0.154	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.021	-0.001	24.112	-0.417	-0.417	0.000	0.000	0.000	0.000
166	A	174	ARG	1	0.909	0.959	25.533	9.259	9.259	0.000	0.000	0.000	0.000
167	A	175	VAL	0	0.036	0.027	25.627	-0.120	-0.120	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.020	-0.012	21.196	-0.319	-0.319	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.806	0.869	22.140	11.485	11.485	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.008	0.010	23.384	-0.218	-0.218	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.944	0.981	21.519	13.593	13.593	0.000	0.000	0.000	0.000
172	A	180	THR	0	-0.063	-0.035	17.431	-0.499	-0.499	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.036	-0.009	19.072	-0.476	-0.476	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.041	0.025	20.153	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.014	-0.005	19.548	0.015	0.015	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.038	-0.028	12.833	-0.615	-0.615	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.008	0.003	17.860	-0.186	-0.186	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.072	0.037	20.520	0.259	0.259	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.020	0.000	17.791	0.236	0.236	0.000	0.000	0.000	0.000
180	A	188	THR	0	-0.028	-0.065	16.488	0.080	0.080	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.893	-0.944	19.136	-10.767	-10.767	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.026	-0.023	22.297	0.403	0.403	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.011	0.011	20.866	0.251	0.251	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.054	0.013	21.936	0.224	0.224	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.031	-0.010	23.691	0.438	0.438	0.000	0.000	0.000	0.000
186	A	194	ILE	0	-0.070	-0.030	24.222	0.372	0.372	0.000	0.000	0.000	0.000
187	A	195	GLY	0	-0.030	-0.029	25.179	0.200	0.200	0.000	0.000	0.000	0.000
188	A	196	GLY	0	-0.054	-0.014	26.132	0.153	0.153	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.025	-0.007	25.429	0.205	0.205	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.016	0.014	27.384	0.246	0.246	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.727	-0.859	28.164	-9.761	-9.761	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.939	-0.969	27.963	-10.140	-10.140	0.000	0.000	0.000	0.000
193	A	201	GLN	0	-0.006	-0.014	24.327	-0.531	-0.531	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.008	0.017	23.774	-0.529	-0.529	0.000	0.000	0.000	0.000
195	A	203	GLN	0	-0.048	-0.031	24.321	-0.083	-0.083	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.011	-0.001	22.153	-0.287	-0.287	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.005	0.000	18.697	-0.673	-0.673	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.009	0.044	19.750	-0.750	-0.750	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.844	-0.931	21.083	-11.899	-11.899	0.000	0.000	0.000	0.000
200	A	208	TYR	0	-0.077	-0.053	11.645	-0.664	-0.664	0.000	0.000	0.000	0.000
201	A	209	GLY	0	0.010	0.004	16.320	-0.851	-0.851	0.000	0.000	0.000	0.000
202	A	210	ASP	-1	-0.794	-0.873	17.390	-13.259	-13.259	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.011	-0.012	18.174	-0.234	-0.234	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.020	-0.011	10.719	-0.675	-0.675	0.000	0.000	0.000	0.000
205	A	213	GLY	0	-0.026	-0.011	14.512	-0.920	-0.920	0.000	0.000	0.000	0.000
206	A	214	ILE	0	0.003	-0.007	16.452	-0.254	-0.254	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.000	0.006	14.466	-0.132	-0.132	0.000	0.000	0.000	0.000
208	A	216	PHE	0	-0.021	-0.024	8.791	-1.263	-1.263	0.000	0.000	0.000	0.000
209	A	217	GLN	0	0.019	0.030	13.995	-0.327	-0.327	0.000	0.000	0.000	0.000
210	A	218	ILE	0	-0.006	-0.003	17.239	0.262	0.262	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.050	-0.029	11.887	0.149	0.149	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.947	-0.973	13.346	-22.819	-22.819	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.779	-0.864	15.584	-14.825	-14.825	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.091	-0.054	16.180	0.576	0.576	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.071	-0.051	11.669	-0.253	-0.253	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.839	-0.881	15.888	-15.171	-15.171	0.000	0.000	0.000	0.000
217	A	225	TYR	0	-0.004	-0.016	18.478	0.550	0.550	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.042	-0.027	16.941	0.140	0.140	0.000	0.000	0.000	0.000
219	A	237	GLY	0	0.052	0.023	19.413	0.725	0.725	0.000	0.000	0.000	0.000
220	A	238	ASP	-1	-0.921	-0.964	19.948	-14.341	-14.341	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.842	-0.937	20.885	-14.432	-14.432	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.027	-0.019	23.575	0.757	0.757	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.891	0.958	22.772	13.539	13.539	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.903	-0.948	24.769	-12.096	-12.096	0.000	0.000	0.000	0.000
225	A	243	ARG	1	0.827	0.929	27.673	9.769	9.769	0.000	0.000	0.000	0.000
226	A	244	LYS	1	0.889	0.959	21.792	14.317	14.317	0.000	0.000	0.000	0.000
227	A	245	LEU	0	-0.048	-0.025	27.237	-0.095	-0.095	0.000	0.000	0.000	0.000
228	A	246	THR	0	0.052	0.035	22.730	0.184	0.184	0.000	0.000	0.000	0.000
229	A	247	MET	0	0.008	0.014	22.591	0.555	0.555	0.000	0.000	0.000	0.000
230	A	248	PRO	0	0.036	0.009	22.268	0.529	0.529	0.000	0.000	0.000	0.000
231	A	249	VAL	0	0.035	0.006	25.348	0.460	0.460	0.000	0.000	0.000	0.000
232	A	250	ILE	0	-0.023	-0.006	27.897	0.474	0.474	0.000	0.000	0.000	0.000
233	A	251	LYS	1	0.867	0.917	25.655	11.745	11.745	0.000	0.000	0.000	0.000
234	A	252	ALA	0	-0.040	-0.014	29.617	0.343	0.343	0.000	0.000	0.000	0.000
235	A	253	VAL	0	0.009	0.008	31.256	0.360	0.360	0.000	0.000	0.000	0.000
236	A	254	ALA	0	-0.003	0.000	33.732	0.345	0.345	0.000	0.000	0.000	0.000
237	A	255	LEU	0	-0.042	-0.025	32.283	0.302	0.302	0.000	0.000	0.000	0.000
238	A	256	ALA	0	-0.054	-0.006	36.014	0.141	0.141	0.000	0.000	0.000	0.000
239	A	257	ASP	-1	-0.806	-0.900	37.405	-7.731	-7.731	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.913	-0.962	40.870	-7.040	-7.040	0.000	0.000	0.000	0.000
241	A	259	ALA	0	0.003	-0.015	41.398	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	260	GLU	-1	-0.774	-0.862	36.164	-8.911	-8.911	0.000	0.000	0.000	0.000
243	A	261	ARG	1	0.842	0.923	37.405	7.959	7.959	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.008	0.009	39.234	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	263	PHE	0	-0.053	-0.009	32.321	0.017	0.017	0.000	0.000	0.000	0.000
246	A	264	TRP	0	0.082	0.024	29.645	-0.224	-0.224	0.000	0.000	0.000	0.000
247	A	265	LYS	1	0.903	0.957	35.650	7.509	7.509	0.000	0.000	0.000	0.000
248	A	266	ARG	1	0.778	0.886	36.507	8.574	8.574	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.013	0.003	32.580	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	268	ILE	0	-0.003	0.000	30.116	-0.243	-0.243	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.914	-0.964	33.767	-8.016	-8.016	0.000	0.000	0.000	0.000
252	A	270	LYS	1	0.821	0.921	36.903	7.988	7.988	0.000	0.000	0.000	0.000
253	A	271	GLY	0	-0.016	-0.021	34.514	0.108	0.108	0.000	0.000	0.000	0.000
254	A	272	ASP	-1	-0.894	-0.937	35.287	-8.214	-8.214	0.000	0.000	0.000	0.000
255	A	273	GLN	0	-0.021	-0.015	29.931	-0.109	-0.109	0.000	0.000	0.000	0.000
256	A	274	GLN	0	-0.063	-0.035	34.604	0.197	0.197	0.000	0.000	0.000	0.000
257	A	275	ASP	-1	-0.881	-0.947	32.661	-9.658	-9.658	0.000	0.000	0.000	0.000
258	A	276	GLY	0	0.003	0.012	31.951	0.295	0.295	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.772	-0.883	32.322	-9.289	-9.289	0.000	0.000	0.000	0.000
260	A	278	LEU	0	0.035	0.025	24.344	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.847	-0.948	27.583	-11.395	-11.395	0.000	0.000	0.000	0.000
262	A	280	HIS	0	-0.039	-0.010	28.972	0.128	0.128	0.000	0.000	0.000	0.000
263	A	281	ALA	0	0.009	-0.004	28.635	0.082	0.082	0.000	0.000	0.000	0.000
264	A	282	MET	0	0.011	0.011	22.463	0.018	0.018	0.000	0.000	0.000	0.000
265	A	283	ALA	0	-0.012	-0.008	27.046	-0.071	-0.071	0.000	0.000	0.000	0.000
266	A	284	LEU	0	-0.057	-0.035	29.929	0.254	0.254	0.000	0.000	0.000	0.000
267	A	285	MET	0	-0.024	0.020	25.917	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	286	THR	0	-0.031	-0.012	26.213	-0.201	-0.201	0.000	0.000	0.000	0.000
269	A	287	LYS	1	0.774	0.902	27.812	8.966	8.966	0.000	0.000	0.000	0.000
270	A	288	HIS	1	0.790	0.855	30.995	9.435	9.435	0.000	0.000	0.000	0.000
271	A	289	GLY	0	0.059	0.045	27.667	0.038	0.038	0.000	0.000	0.000	0.000
272	A	290	THR	0	-0.035	-0.042	26.684	-0.365	-0.365	0.000	0.000	0.000	0.000
273	A	291	LEU	0	0.064	0.039	21.396	-0.309	-0.309	0.000	0.000	0.000	0.000
274	A	292	GLU	-1	-0.812	-0.900	21.100	-15.074	-15.074	0.000	0.000	0.000	0.000
275	A	293	ALA	0	-0.033	-0.001	22.381	-0.285	-0.285	0.000	0.000	0.000	0.000
276	A	294	THR	0	0.004	-0.022	20.138	0.013	0.013	0.000	0.000	0.000	0.000
277	A	295	ARG	1	0.827	0.900	16.851	15.589	15.589	0.000	0.000	0.000	0.000
278	A	296	LEU	0	0.003	-0.015	18.361	-0.551	-0.551	0.000	0.000	0.000	0.000
279	A	297	ALA	0	0.010	0.019	20.570	0.048	0.048	0.000	0.000	0.000	0.000
280	A	298	ALA	0	0.017	0.019	16.227	-0.045	-0.045	0.000	0.000	0.000	0.000
281	A	299	ILE	0	-0.026	-0.014	14.883	-0.537	-0.537	0.000	0.000	0.000	0.000
282	A	300	GLY	0	0.072	0.047	16.916	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	301	TRP	0	-0.004	-0.011	18.271	0.381	0.381	0.000	0.000	0.000	0.000
284	A	302	THR	0	-0.039	-0.029	13.010	-0.201	-0.201	0.000	0.000	0.000	0.000
285	A	303	ASP	-1	-0.878	-0.945	15.632	-15.136	-15.136	0.000	0.000	0.000	0.000
286	A	304	THR	0	-0.117	-0.059	17.963	0.764	0.764	0.000	0.000	0.000	0.000
287	A	305	ALA	0	0.014	0.002	15.476	0.449	0.449	0.000	0.000	0.000	0.000
288	A	306	ARG	1	0.873	0.926	12.752	18.782	18.782	0.000	0.000	0.000	0.000
289	A	307	LYS	1	0.933	0.973	16.427	12.383	12.383	0.000	0.000	0.000	0.000
290	A	308	ALA	0	-0.037	-0.007	19.641	0.498	0.498	0.000	0.000	0.000	0.000
291	A	309	LEU	0	0.045	0.018	14.059	0.380	0.380	0.000	0.000	0.000	0.000
292	A	310	ALA	0	-0.031	-0.001	18.546	0.208	0.208	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.918	0.955	20.779	10.908	10.908	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.033	0.000	18.358	0.267	0.267	0.000	0.000	0.000	0.000
295	A	313	PRO	0	0.016	0.006	21.372	0.043	0.043	0.000	0.000	0.000	0.000
296	A	314	ASP	-1	-0.941	-0.973	18.603	-13.649	-13.649	0.000	0.000	0.000	0.000
297	A	315	HIS	0	0.072	0.052	16.113	-0.158	-0.158	0.000	0.000	0.000	0.000
298	A	316	PRO	0	0.042	0.002	13.602	-0.542	-0.542	0.000	0.000	0.000	0.000
299	A	317	LEU	0	0.012	-0.019	12.181	-1.247	-1.247	0.000	0.000	0.000	0.000
300	A	318	ARG	1	0.913	0.983	12.719	12.577	12.577	0.000	0.000	0.000	0.000
301	A	319	GLN	0	-0.011	0.002	10.351	0.612	0.612	0.000	0.000	0.000	0.000
302	A	320	MET	0	-0.062	-0.026	8.145	-1.731	-1.731	0.000	0.000	0.000	0.000
303	A	321	LEU	0	0.023	0.012	8.550	-2.029	-2.029	0.000	0.000	0.000	0.000
304	A	322	ASP	-1	-0.832	-0.908	11.087	-18.194	-18.194	0.000	0.000	0.000	0.000
305	A	323	ASP	-1	-0.794	-0.895	5.993	-23.889	-23.889	0.000	0.000	0.000	0.000
306	A	324	LEU	0	-0.064	-0.037	6.268	-2.650	-2.650	0.000	0.000	0.000	0.000
307	A	325	ALA	0	0.015	-0.001	7.640	-0.886	-0.886	0.000	0.000	0.000	0.000
308	A	326	ASP	-1	-0.877	-0.938	8.476	-21.826	-21.826	0.000	0.000	0.000	0.000
309	A	327	TYR	0	-0.063	-0.038	2.790	-2.593	-0.465	0.280	-0.847	-1.561	-0.007
310	A	328	VAL	0	-0.023	0.002	6.946	-2.072	-2.072	0.000	0.000	0.000	0.000
311	A	329	VAL	0	0.001	-0.004	9.567	0.279	0.279	0.000	0.000	0.000	0.000
312	A	330	GLU	-1	-0.933	-0.973	3.968	-52.824	-52.271	0.001	-0.184	-0.370	-0.001
313	A	331	ARG	1	0.912	0.947	7.295	31.800	31.800	0.000	0.000	0.000	0.000
314	A	332	VAL	0	-0.017	0.014	9.546	1.544	1.544	0.000	0.000	0.000	0.000
315	A	333	ARG	1	0.919	0.978	12.056	21.768	21.768	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LYS)