FMO DATABASE

FMODB ID: VQZR1

Calculation Name: 4AMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AMU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EVF5

Base Structure: X-ray

Registration Date: 2023-09-23

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5494745.390853
FMO2-HF: Nuclear repulsion	5359426.20595
FMO2-HF: Total energy	-135319.184903
FMO2-MP2: Total energy	-135710.922457

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:-1:LYS)

Summations of interaction energy for fragment #1(A:-1: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.
-29.274	-21.268	4.197	-5.27	-6.934	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.971 / 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	1	MET	0	-0.026	-0.008	2.271	2.792	6.428	2.251	-2.555	-3.332	0.009
4	A	2	PRO	0	0.022	0.011	3.634	-4.446	-4.296	0.000	-0.043	-0.108	0.000
5	A	3	VAL	0	0.044	0.025	5.540	-0.362	-0.362	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.021	-0.009	6.762	3.224	3.224	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.030	0.006	8.948	-0.115	-0.115	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.969	0.990	11.093	15.681	15.681	0.000	0.000	0.000	0.000
9	A	7	GLY	0	-0.035	-0.017	13.570	-0.316	-0.316	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.868	0.954	8.056	22.089	22.089	0.000	0.000	0.000	0.000
11	A	9	SER	0	0.072	0.033	14.264	0.628	0.628	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.058	-0.018	14.999	-0.919	-0.919	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.782	-0.891	15.848	-14.901	-14.901	0.000	0.000	0.000	0.000
14	A	12	SER	0	-0.028	-0.050	16.096	0.350	0.350	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.003	-0.019	13.049	-0.923	-0.923	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.045	-0.030	12.169	-1.669	-1.669	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.077	-0.022	11.095	-1.280	-1.280	0.000	0.000	0.000	0.000
18	A	16	PHE	0	-0.059	-0.022	8.396	-0.783	-0.783	0.000	0.000	0.000	0.000
19	A	17	THR	0	0.014	0.009	2.977	-0.655	-0.099	0.046	-0.200	-0.402	0.000
20	A	18	THR	0	0.033	-0.006	5.419	2.359	2.359	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.866	-0.933	3.244	-63.830	-60.402	0.290	-1.872	-1.846	-0.016
22	A	20	GLU	-1	-0.871	-0.942	5.839	-26.391	-26.391	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.024	0.015	7.843	2.641	2.641	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.039	-0.035	9.391	2.800	2.800	0.000	0.000	0.000	0.000
25	A	23	HIS	0	0.033	0.035	9.620	0.807	0.807	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.021	0.018	11.384	1.759	1.759	0.000	0.000	0.000	0.000
27	A	25	ILE	0	-0.013	0.010	13.794	1.556	1.556	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.838	-0.923	13.672	-19.780	-19.780	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.012	0.021	15.304	1.094	1.094	0.000	0.000	0.000	0.000
30	A	28	SER	0	0.001	-0.034	17.028	1.230	1.230	0.000	0.000	0.000	0.000
31	A	29	ILE	0	-0.026	-0.010	19.000	0.964	0.964	0.000	0.000	0.000	0.000
32	A	30	ASP	-1	-0.916	-0.949	18.249	-15.282	-15.282	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.040	-0.034	20.448	0.857	0.857	0.000	0.000	0.000	0.000
34	A	32	LYS	1	0.810	0.919	23.133	12.100	12.100	0.000	0.000	0.000	0.000
35	A	33	LYS	1	0.935	0.959	23.505	13.124	13.124	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.009	0.010	25.277	0.449	0.449	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.839	0.913	27.036	10.076	10.076	0.000	0.000	0.000	0.000
38	A	36	TYR	0	-0.055	-0.024	29.019	0.493	0.493	0.000	0.000	0.000	0.000
39	A	37	GLN	0	-0.065	-0.027	27.857	0.413	0.413	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.001	0.002	32.109	0.197	0.197	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.012	0.001	27.850	0.134	0.134	0.000	0.000	0.000	0.000
42	A	40	HIS	0	0.030	0.025	29.095	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	41	ILE	0	-0.034	-0.009	30.217	0.122	0.122	0.000	0.000	0.000	0.000
44	A	42	ASN	0	0.010	-0.005	32.942	0.262	0.262	0.000	0.000	0.000	0.000
45	A	43	ASN	0	-0.081	-0.045	27.669	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.911	0.961	28.266	8.984	8.984	0.000	0.000	0.000	0.000
47	A	45	PRO	0	-0.007	-0.003	23.683	0.152	0.152	0.000	0.000	0.000	0.000
48	A	46	LEU	0	-0.028	-0.015	22.465	-0.157	-0.157	0.000	0.000	0.000	0.000
49	A	47	VAL	0	0.043	0.030	26.493	0.245	0.245	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.036	-0.016	29.396	-0.086	-0.086	0.000	0.000	0.000	0.000
51	A	49	LYS	1	0.910	0.969	23.465	11.062	11.062	0.000	0.000	0.000	0.000
52	A	50	ASN	0	-0.041	-0.030	28.281	0.314	0.314	0.000	0.000	0.000	0.000
53	A	51	ILE	0	-0.009	0.004	25.247	-0.254	-0.254	0.000	0.000	0.000	0.000
54	A	52	ALA	0	0.020	0.019	28.039	0.356	0.356	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.050	-0.024	27.857	-0.332	-0.332	0.000	0.000	0.000	0.000
56	A	54	LEU	0	0.009	-0.001	29.336	0.407	0.407	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.041	0.008	29.523	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.006	-0.004	32.272	0.248	0.248	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.941	0.970	33.648	8.676	8.676	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.878	-0.935	33.945	-8.027	-8.027	0.000	0.000	0.000	0.000
61	A	59	SER	0	-0.012	-0.023	30.491	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.033	0.007	32.577	-0.223	-0.223	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.974	0.993	30.580	8.857	8.857	0.000	0.000	0.000	0.000
64	A	62	THR	0	0.067	0.037	27.153	-0.210	-0.210	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.895	0.964	28.997	8.087	8.087	0.000	0.000	0.000	0.000
66	A	64	CYS	0	-0.012	-0.013	31.259	0.068	0.068	0.000	0.000	0.000	0.000
67	A	65	ALA	0	-0.020	0.012	27.115	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	66	PHE	0	0.067	0.014	23.286	-0.180	-0.180	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.847	-0.912	27.862	-8.680	-8.680	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.021	-0.021	30.378	0.058	0.058	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.004	0.002	25.199	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.036	0.009	26.745	-0.151	-0.151	0.000	0.000	0.000	0.000
73	A	71	SER	0	0.023	0.020	27.688	0.055	0.055	0.000	0.000	0.000	0.000
74	A	72	ASP	-1	-0.821	-0.911	28.414	-9.741	-9.741	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.037	-0.026	23.257	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	74	GLY	0	-0.031	-0.013	27.302	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	75	ALA	0	-0.011	0.014	27.271	0.137	0.137	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.012	0.017	29.391	0.223	0.223	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.006	-0.016	30.323	-0.306	-0.306	0.000	0.000	0.000	0.000
80	A	78	THR	0	-0.059	-0.001	31.965	0.373	0.373	0.000	0.000	0.000	0.000
81	A	79	TYR	0	-0.005	0.000	32.730	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	80	ILE	0	0.001	0.013	33.409	0.294	0.294	0.000	0.000	0.000	0.000
83	A	81	GLY	0	0.040	0.026	34.613	-0.197	-0.197	0.000	0.000	0.000	0.000
84	A	82	PRO	0	0.068	0.026	36.785	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	83	SER	0	-0.063	-0.033	38.000	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	84	GLY	0	-0.013	-0.009	38.357	0.092	0.092	0.000	0.000	0.000	0.000
87	A	85	SER	0	0.030	0.012	33.361	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	86	ASN	0	-0.038	-0.023	33.807	-0.365	-0.365	0.000	0.000	0.000	0.000
89	A	87	MET	0	0.044	0.037	30.857	0.106	0.106	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.024	0.002	34.211	0.035	0.035	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.840	0.929	35.688	8.041	8.041	0.000	0.000	0.000	0.000
92	A	90	LYS	1	0.967	0.962	39.392	7.261	7.261	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.819	-0.884	35.795	-7.685	-7.685	0.000	0.000	0.000	0.000
94	A	92	SER	0	-0.018	0.006	33.926	-0.181	-0.181	0.000	0.000	0.000	0.000
95	A	93	ILE	0	0.041	0.013	28.649	0.007	0.007	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.875	-0.932	29.435	-9.149	-9.149	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.884	-0.936	30.522	-8.175	-8.175	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.045	-0.052	32.153	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	97	ALA	0	-0.025	-0.016	27.190	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	98	LYS	1	0.856	0.927	28.628	8.839	8.839	0.000	0.000	0.000	0.000
101	A	99	VAL	0	-0.025	0.000	30.046	0.020	0.020	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.001	-0.006	28.717	0.005	0.005	0.000	0.000	0.000	0.000
103	A	101	GLY	0	0.034	0.016	27.150	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.844	0.936	27.847	8.640	8.640	0.000	0.000	0.000	0.000
105	A	103	PHE	0	-0.058	-0.020	30.691	0.142	0.142	0.000	0.000	0.000	0.000
106	A	104	TYR	0	-0.041	-0.040	28.043	0.130	0.130	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.803	-0.907	24.607	-10.339	-10.339	0.000	0.000	0.000	0.000
108	A	106	GLY	0	0.000	-0.009	23.229	-0.563	-0.563	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.023	-0.007	23.502	0.526	0.526	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.829	-0.932	23.792	-10.780	-10.780	0.000	0.000	0.000	0.000
111	A	109	PHE	0	0.002	0.001	25.281	0.461	0.461	0.000	0.000	0.000	0.000
112	A	110	ARG	1	0.960	1.019	25.997	9.194	9.194	0.000	0.000	0.000	0.000
113	A	111	GLY	0	-0.025	-0.050	28.304	0.439	0.439	0.000	0.000	0.000	0.000
114	A	112	PHE	0	-0.057	-0.021	28.561	-0.239	-0.239	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.089	0.059	28.677	-0.226	-0.226	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.083	0.052	20.293	0.224	0.224	0.000	0.000	0.000	0.000
117	A	115	SER	0	0.030	0.004	23.892	-0.186	-0.186	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.928	-0.976	25.690	-9.308	-9.308	0.000	0.000	0.000	0.000
119	A	117	VAL	0	-0.004	-0.002	21.177	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.877	-0.945	20.592	-12.697	-12.697	0.000	0.000	0.000	0.000
121	A	119	ALA	0	-0.058	-0.026	22.450	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.025	-0.001	24.362	0.050	0.050	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.033	-0.005	18.030	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.882	0.961	21.001	10.623	10.623	0.000	0.000	0.000	0.000
125	A	123	TYR	0	-0.013	-0.033	22.274	0.006	0.006	0.000	0.000	0.000	0.000
126	A	124	SER	0	-0.002	0.004	23.623	0.224	0.224	0.000	0.000	0.000	0.000
127	A	125	GLY	0	-0.020	-0.006	21.858	0.214	0.214	0.000	0.000	0.000	0.000
128	A	126	VAL	0	-0.042	-0.008	21.304	-0.264	-0.264	0.000	0.000	0.000	0.000
129	A	127	PRO	0	-0.033	-0.015	18.137	-0.114	-0.114	0.000	0.000	0.000	0.000
130	A	128	VAL	0	0.035	0.018	19.437	0.565	0.565	0.000	0.000	0.000	0.000
131	A	129	TRP	0	-0.024	-0.043	18.623	-0.465	-0.465	0.000	0.000	0.000	0.000
132	A	130	ASN	0	0.029	0.009	20.596	1.043	1.043	0.000	0.000	0.000	0.000
133	A	131	GLY	0	0.012	-0.002	22.384	-0.328	-0.328	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.166	-0.087	24.717	0.318	0.318	0.000	0.000	0.000	0.000
135	A	133	THR	0	-0.013	-0.025	23.908	0.330	0.330	0.000	0.000	0.000	0.000
136	A	134	ASP	-1	-0.899	-0.966	26.548	-9.547	-9.547	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.915	-0.946	23.163	-11.271	-11.271	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.819	-0.880	17.928	-15.852	-15.852	0.000	0.000	0.000	0.000
139	A	137	HIS	0	0.023	0.004	22.221	0.160	0.160	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.052	0.026	18.007	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	139	THR	0	0.011	-0.003	18.999	-0.266	-0.266	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.034	-0.020	21.054	0.251	0.251	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.036	0.036	17.262	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	142	ILE	0	0.002	0.002	14.815	-0.272	-0.272	0.000	0.000	0.000	0.000
145	A	143	ALA	0	0.020	0.009	18.297	-0.066	-0.066	0.000	0.000	0.000	0.000
146	A	144	ASP	-1	-0.727	-0.812	21.603	-12.023	-12.023	0.000	0.000	0.000	0.000
147	A	145	PHE	0	-0.034	-0.028	17.553	0.092	0.092	0.000	0.000	0.000	0.000
148	A	146	MET	0	0.007	0.028	19.387	-0.223	-0.223	0.000	0.000	0.000	0.000
149	A	147	THR	0	-0.002	-0.012	20.070	0.331	0.331	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.056	-0.013	20.848	0.144	0.144	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.826	0.909	14.813	20.131	20.131	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.875	-0.941	20.580	-12.136	-12.136	0.000	0.000	0.000	0.000
153	A	151	LYS	1	0.870	0.961	23.547	11.010	11.010	0.000	0.000	0.000	0.000
154	A	152	PHE	0	-0.044	-0.024	22.252	0.304	0.304	0.000	0.000	0.000	0.000
155	A	153	GLY	0	0.021	0.021	20.663	-0.182	-0.182	0.000	0.000	0.000	0.000
156	A	154	ASN	0	-0.031	-0.042	13.630	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.064	0.016	16.253	0.721	0.721	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.935	0.990	11.309	25.114	25.114	0.000	0.000	0.000	0.000
159	A	157	ASN	0	-0.070	-0.056	15.851	0.692	0.692	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.908	0.984	18.614	15.450	15.450	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.865	0.954	20.461	10.870	10.870	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.007	-0.004	21.002	0.348	0.348	0.000	0.000	0.000	0.000
163	A	161	VAL	0	-0.019	-0.011	23.870	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	162	PHE	0	0.038	0.036	25.146	0.107	0.107	0.000	0.000	0.000	0.000
165	A	163	ILE	0	-0.004	-0.015	27.036	0.060	0.060	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.024	0.029	30.648	0.117	0.117	0.000	0.000	0.000	0.000
167	A	165	ASP	-1	-0.805	-0.917	32.240	-9.282	-9.282	0.000	0.000	0.000	0.000
168	A	166	TYR	0	-0.038	-0.032	27.137	-0.302	-0.302	0.000	0.000	0.000	0.000
169	A	167	LYS	1	0.876	0.948	26.805	8.622	8.622	0.000	0.000	0.000	0.000
170	A	168	ASN	0	-0.020	0.014	28.020	-0.481	-0.481	0.000	0.000	0.000	0.000
171	A	169	ASN	0	0.078	0.025	25.726	-0.269	-0.269	0.000	0.000	0.000	0.000
172	A	170	VAL	0	0.022	0.026	24.567	-0.652	-0.652	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.045	0.014	24.350	-0.499	-0.499	0.000	0.000	0.000	0.000
174	A	172	VAL	0	0.008	0.002	21.546	-0.586	-0.586	0.000	0.000	0.000	0.000
175	A	173	SER	0	0.002	-0.021	20.437	-0.859	-0.859	0.000	0.000	0.000	0.000
176	A	174	THR	0	-0.030	-0.018	19.443	-0.836	-0.836	0.000	0.000	0.000	0.000
177	A	175	MET	0	-0.013	-0.008	18.868	-0.524	-0.524	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.017	0.002	14.976	-0.931	-0.931	0.000	0.000	0.000	0.000
179	A	177	GLY	0	0.017	-0.004	15.026	-1.254	-1.254	0.000	0.000	0.000	0.000
180	A	178	ALA	0	-0.002	0.000	15.326	-0.971	-0.971	0.000	0.000	0.000	0.000
181	A	179	ALA	0	0.007	0.013	13.686	-0.745	-0.745	0.000	0.000	0.000	0.000
182	A	180	PHE	0	-0.003	-0.009	9.052	-1.811	-1.811	0.000	0.000	0.000	0.000
183	A	181	ASN	0	-0.065	-0.044	10.804	-2.067	-2.067	0.000	0.000	0.000	0.000
184	A	182	GLY	0	0.008	0.023	12.986	0.131	0.131	0.000	0.000	0.000	0.000
185	A	183	MET	0	-0.042	-0.006	13.728	0.728	0.728	0.000	0.000	0.000	0.000
186	A	184	HIS	0	-0.032	0.010	17.463	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.030	0.015	19.341	0.462	0.462	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.070	-0.038	21.896	0.162	0.162	0.000	0.000	0.000	0.000
189	A	187	MET	0	-0.012	0.005	23.524	0.083	0.083	0.000	0.000	0.000	0.000
190	A	188	CYS	0	-0.064	-0.029	26.692	0.338	0.338	0.000	0.000	0.000	0.000
191	A	189	GLY	0	0.089	0.020	30.398	0.058	0.058	0.000	0.000	0.000	0.000
192	A	190	PRO	0	0.004	0.008	33.309	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.859	-0.928	33.035	-9.386	-9.386	0.000	0.000	0.000	0.000
194	A	192	ASN	0	0.010	-0.011	32.675	-0.284	-0.284	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.031	-0.039	31.065	-0.119	-0.119	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.907	0.961	27.761	9.562	9.562	0.000	0.000	0.000	0.000
197	A	195	ASN	0	-0.081	-0.041	27.857	-0.573	-0.573	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.952	-0.979	29.942	-8.973	-8.973	0.000	0.000	0.000	0.000
199	A	197	ILE	0	-0.027	0.004	23.357	-0.135	-0.135	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.787	-0.888	22.478	-12.669	-12.669	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.988	0.961	22.565	10.286	10.286	0.000	0.000	0.000	0.000
202	A	200	ASN	0	-0.037	-0.027	18.931	-1.021	-1.021	0.000	0.000	0.000	0.000
203	A	201	VAL	0	0.011	0.023	17.835	-0.973	-0.973	0.000	0.000	0.000	0.000
204	A	202	LEU	0	0.005	-0.005	17.664	-0.841	-0.841	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.021	-0.001	17.491	-0.532	-0.532	0.000	0.000	0.000	0.000
206	A	204	LYS	1	1.055	1.024	13.273	16.281	16.281	0.000	0.000	0.000	0.000
207	A	205	CYS	0	-0.008	0.017	13.080	-1.354	-1.354	0.000	0.000	0.000	0.000
208	A	206	ILE	0	-0.018	-0.006	14.217	-0.813	-0.813	0.000	0.000	0.000	0.000
209	A	207	GLU	-1	-0.974	-0.988	11.109	-21.383	-21.383	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.015	-0.009	8.342	-2.087	-2.087	0.000	0.000	0.000	0.000
211	A	209	PHE	0	0.009	0.002	10.794	-1.073	-1.073	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.895	0.961	12.150	17.633	17.633	0.000	0.000	0.000	0.000
213	A	211	ARG	1	0.807	0.906	1.995	48.334	48.570	1.610	-0.600	-1.246	0.002
214	A	212	ASN	0	-0.017	-0.010	7.797	-5.228	-5.228	0.000	0.000	0.000	0.000
215	A	213	GLY	0	-0.053	-0.027	10.146	0.448	0.448	0.000	0.000	0.000	0.000
216	A	214	GLY	0	0.028	0.009	13.727	0.101	0.101	0.000	0.000	0.000	0.000
217	A	215	SER	0	-0.081	-0.071	17.017	0.246	0.246	0.000	0.000	0.000	0.000
218	A	216	LEU	0	0.052	0.038	18.894	0.085	0.085	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.945	0.970	21.088	12.062	12.062	0.000	0.000	0.000	0.000
220	A	218	PHE	0	0.046	0.024	24.573	-0.081	-0.081	0.000	0.000	0.000	0.000
221	A	219	SER	0	-0.002	-0.016	27.924	0.234	0.234	0.000	0.000	0.000	0.000
222	A	220	THR	0	0.046	0.023	31.178	0.062	0.062	0.000	0.000	0.000	0.000
223	A	221	ASP	-1	-0.833	-0.921	34.175	-8.067	-8.067	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.879	0.907	33.770	7.688	7.688	0.000	0.000	0.000	0.000
225	A	223	ILE	0	-0.003	-0.003	33.920	-0.215	-0.215	0.000	0.000	0.000	0.000
226	A	224	LEU	0	0.003	0.007	33.715	-0.150	-0.150	0.000	0.000	0.000	0.000
227	A	225	ALA	0	-0.082	-0.030	30.046	-0.317	-0.317	0.000	0.000	0.000	0.000
228	A	226	ALA	0	-0.018	-0.020	29.528	-0.451	-0.451	0.000	0.000	0.000	0.000
229	A	227	GLN	0	0.022	0.032	30.329	0.079	0.079	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.906	-0.970	27.606	-11.024	-11.024	0.000	0.000	0.000	0.000
231	A	229	ALA	0	-0.071	-0.033	26.726	-0.518	-0.518	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.802	-0.918	24.332	-12.294	-12.294	0.000	0.000	0.000	0.000
233	A	231	VAL	0	0.004	-0.001	23.776	0.242	0.242	0.000	0.000	0.000	0.000
234	A	232	ILE	0	-0.006	0.004	26.620	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	233	TYR	0	-0.052	-0.061	24.148	0.327	0.327	0.000	0.000	0.000	0.000
236	A	234	THR	0	-0.043	-0.030	28.423	0.075	0.075	0.000	0.000	0.000	0.000
237	A	235	ASP	-1	-0.807	-0.917	30.327	-9.750	-9.750	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.070	-0.024	32.308	0.240	0.240	0.000	0.000	0.000	0.000
239	A	237	TRP	0	0.003	-0.011	35.005	0.014	0.014	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.007	0.010	37.544	0.040	0.040	0.000	0.000	0.000	0.000
241	A	239	SER	0	0.008	0.010	36.841	-0.288	-0.288	0.000	0.000	0.000	0.000
242	A	240	LEU	0	-0.007	-0.014	38.667	0.181	0.181	0.000	0.000	0.000	0.000
243	A	241	GLY	0	-0.020	-0.009	40.261	-0.114	-0.114	0.000	0.000	0.000	0.000
244	A	242	GLU	-1	-0.839	-0.910	39.667	-7.612	-7.612	0.000	0.000	0.000	0.000
245	A	243	PRO	0	-0.007	0.011	42.535	0.090	0.090	0.000	0.000	0.000	0.000
246	A	244	PHE	0	0.048	0.008	45.295	-0.108	-0.108	0.000	0.000	0.000	0.000
247	A	245	GLU	-1	-0.852	-0.923	46.847	-6.413	-6.413	0.000	0.000	0.000	0.000
248	A	246	LEU	0	-0.006	-0.006	40.896	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	247	PHE	0	0.046	0.019	42.629	-0.160	-0.160	0.000	0.000	0.000	0.000
250	A	248	ASP	-1	-0.769	-0.894	43.352	-6.538	-6.538	0.000	0.000	0.000	0.000
251	A	249	LYS	1	0.856	0.924	40.698	7.404	7.404	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.827	0.904	35.834	8.037	8.037	0.000	0.000	0.000	0.000
253	A	251	ILE	0	0.017	0.014	40.331	-0.115	-0.115	0.000	0.000	0.000	0.000
254	A	252	GLY	0	-0.008	0.000	42.292	0.027	0.027	0.000	0.000	0.000	0.000
255	A	253	GLU	-1	-0.889	-0.928	38.766	-7.833	-7.833	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.018	-0.004	35.284	-0.171	-0.171	0.000	0.000	0.000	0.000
257	A	255	LYS	1	0.901	0.979	38.934	6.829	6.829	0.000	0.000	0.000	0.000
258	A	256	ASN	0	-0.059	-0.040	40.168	0.105	0.105	0.000	0.000	0.000	0.000
259	A	257	PHE	0	-0.021	-0.015	35.098	-0.127	-0.127	0.000	0.000	0.000	0.000
260	A	258	GLN	0	-0.023	-0.010	36.075	-0.123	-0.123	0.000	0.000	0.000	0.000
261	A	259	VAL	0	-0.002	-0.004	33.506	0.020	0.020	0.000	0.000	0.000	0.000
262	A	260	ASP	-1	-0.753	-0.888	36.762	-7.663	-7.663	0.000	0.000	0.000	0.000
263	A	261	MET	0	0.013	-0.014	38.353	-0.291	-0.291	0.000	0.000	0.000	0.000
264	A	262	ASN	0	-0.022	0.006	39.354	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	263	MET	0	-0.011	0.006	31.979	-0.084	-0.084	0.000	0.000	0.000	0.000
266	A	264	ILE	0	-0.035	-0.021	34.573	-0.213	-0.213	0.000	0.000	0.000	0.000
267	A	265	LYS	1	0.911	0.931	35.058	7.683	7.683	0.000	0.000	0.000	0.000
268	A	266	ALA	0	0.000	0.028	35.472	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	267	ALA	0	-0.041	0.001	30.962	-0.217	-0.217	0.000	0.000	0.000	0.000
270	A	268	LYS	1	0.908	0.963	26.119	11.995	11.995	0.000	0.000	0.000	0.000
271	A	269	ASN	0	0.024	-0.004	31.874	0.196	0.196	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.918	-0.972	29.678	-9.971	-9.971	0.000	0.000	0.000	0.000
273	A	271	VAL	0	-0.054	0.007	29.395	-0.300	-0.300	0.000	0.000	0.000	0.000
274	A	272	ILE	0	-0.035	-0.011	25.772	0.363	0.363	0.000	0.000	0.000	0.000
275	A	273	PHE	0	0.002	-0.016	29.257	-0.162	-0.162	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.021	-0.018	25.124	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	275	HIS	0	0.023	-0.026	29.344	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	276	CYS	0	0.011	0.021	28.028	0.055	0.055	0.000	0.000	0.000	0.000
279	A	277	LEU	0	-0.118	-0.039	29.723	0.225	0.225	0.000	0.000	0.000	0.000
280	A	278	PRO	0	-0.036	-0.043	32.911	-0.102	-0.102	0.000	0.000	0.000	0.000
281	A	279	ALA	0	0.041	0.026	35.781	-0.119	-0.119	0.000	0.000	0.000	0.000
282	A	280	PHE	0	-0.052	-0.021	37.431	0.182	0.182	0.000	0.000	0.000	0.000
283	A	281	HIS	1	0.883	0.941	39.632	7.544	7.544	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.821	-0.920	41.643	-6.943	-6.943	0.000	0.000	0.000	0.000
285	A	283	ASP	-1	-0.859	-0.935	45.371	-6.273	-6.273	0.000	0.000	0.000	0.000
286	A	284	HIS	1	0.817	0.901	46.034	6.697	6.697	0.000	0.000	0.000	0.000
287	A	285	THR	0	0.045	0.033	43.201	0.007	0.007	0.000	0.000	0.000	0.000
288	A	286	SER	0	0.016	-0.012	46.643	0.022	0.022	0.000	0.000	0.000	0.000
289	A	287	PHE	0	0.066	0.028	42.657	0.076	0.076	0.000	0.000	0.000	0.000
290	A	288	SER	0	0.043	0.021	44.959	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.880	0.955	46.794	6.086	6.086	0.000	0.000	0.000	0.000
292	A	290	GLU	-1	-0.931	-0.963	49.379	-6.149	-6.149	0.000	0.000	0.000	0.000
293	A	291	VAL	0	-0.001	0.009	45.503	0.040	0.040	0.000	0.000	0.000	0.000
294	A	292	ALA	0	-0.053	-0.030	48.783	0.035	0.035	0.000	0.000	0.000	0.000
295	A	293	THR	0	-0.057	-0.010	50.422	0.151	0.151	0.000	0.000	0.000	0.000
296	A	294	THR	0	-0.058	-0.041	51.028	0.044	0.044	0.000	0.000	0.000	0.000
297	A	295	LEU	0	-0.016	-0.002	47.226	0.000	0.000	0.000	0.000	0.000	0.000
298	A	296	GLY	0	0.039	0.007	50.036	0.037	0.037	0.000	0.000	0.000	0.000
299	A	297	ALA	0	-0.006	-0.006	50.884	0.043	0.043	0.000	0.000	0.000	0.000
300	A	298	LYS	1	0.820	0.885	49.259	6.278	6.278	0.000	0.000	0.000	0.000
301	A	299	TYR	0	-0.047	-0.035	46.978	-0.073	-0.073	0.000	0.000	0.000	0.000
302	A	300	PRO	0	0.052	0.033	48.777	-0.072	-0.072	0.000	0.000	0.000	0.000
303	A	301	ILE	0	-0.023	0.022	43.093	0.021	0.021	0.000	0.000	0.000	0.000
304	A	302	VAL	0	0.010	0.010	44.220	-0.037	-0.037	0.000	0.000	0.000	0.000
305	A	303	ALA	0	0.000	0.002	46.460	0.074	0.074	0.000	0.000	0.000	0.000
306	A	304	LYS	1	0.944	0.969	47.906	6.607	6.607	0.000	0.000	0.000	0.000
307	A	305	GLY	0	-0.001	0.000	46.911	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	306	GLU	-1	-0.937	-0.957	42.933	-7.145	-7.145	0.000	0.000	0.000	0.000
309	A	307	MET	0	-0.019	-0.005	40.527	0.062	0.062	0.000	0.000	0.000	0.000
310	A	308	GLU	-1	-0.697	-0.824	35.342	-8.197	-8.197	0.000	0.000	0.000	0.000
311	A	309	VAL	0	-0.047	-0.022	36.373	-0.199	-0.199	0.000	0.000	0.000	0.000
312	A	310	THR	0	0.046	0.032	38.419	0.095	0.095	0.000	0.000	0.000	0.000
313	A	311	ASP	-1	-0.781	-0.918	40.587	-7.360	-7.360	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.959	-0.977	42.351	-7.227	-7.227	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.002	-0.001	36.227	-0.102	-0.102	0.000	0.000	0.000	0.000
316	A	314	PHE	0	-0.033	-0.012	36.093	-0.227	-0.227	0.000	0.000	0.000	0.000
317	A	315	GLN	0	-0.020	-0.003	38.690	-0.154	-0.154	0.000	0.000	0.000	0.000
318	A	316	SER	0	-0.045	-0.005	37.730	-0.058	-0.058	0.000	0.000	0.000	0.000
319	A	317	LEU	0	0.023	0.000	35.714	-0.166	-0.166	0.000	0.000	0.000	0.000
320	A	318	HIS	1	0.813	0.874	33.384	8.783	8.783	0.000	0.000	0.000	0.000
321	A	319	ASN	0	-0.003	0.008	32.484	-0.683	-0.683	0.000	0.000	0.000	0.000
322	A	320	LYS	1	0.927	0.979	29.433	9.909	9.909	0.000	0.000	0.000	0.000
323	A	321	ALA	0	0.060	0.031	30.171	-0.254	-0.254	0.000	0.000	0.000	0.000
324	A	322	PHE	0	-0.032	-0.025	31.156	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.859	-0.922	28.752	-10.002	-10.002	0.000	0.000	0.000	0.000
326	A	324	GLN	0	-0.034	-0.034	26.027	0.016	0.016	0.000	0.000	0.000	0.000
327	A	325	ALA	0	-0.056	-0.029	27.061	-0.208	-0.208	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.808	-0.898	28.855	-10.324	-10.324	0.000	0.000	0.000	0.000
329	A	327	ASN	0	0.010	-0.005	23.786	0.010	0.010	0.000	0.000	0.000	0.000
330	A	328	ARG	1	0.870	0.938	23.941	10.732	10.732	0.000	0.000	0.000	0.000
331	A	329	MET	0	-0.040	-0.003	24.671	-0.331	-0.331	0.000	0.000	0.000	0.000
332	A	330	HIS	0	-0.017	-0.031	23.460	-0.422	-0.422	0.000	0.000	0.000	0.000
333	A	331	SER	0	0.043	0.001	19.880	-0.387	-0.387	0.000	0.000	0.000	0.000
334	A	332	ILE	0	-0.025	-0.009	20.035	-0.500	-0.500	0.000	0.000	0.000	0.000
335	A	333	LYS	1	0.862	0.934	21.587	11.031	11.031	0.000	0.000	0.000	0.000
336	A	334	ALA	0	0.030	0.014	17.364	-0.142	-0.142	0.000	0.000	0.000	0.000
337	A	335	ILE	0	-0.012	0.005	16.864	-0.634	-0.634	0.000	0.000	0.000	0.000
338	A	336	ILE	0	0.010	0.007	17.685	-0.240	-0.240	0.000	0.000	0.000	0.000
339	A	337	LEU	0	-0.013	-0.008	18.824	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	338	SER	0	-0.051	-0.041	13.828	-0.494	-0.494	0.000	0.000	0.000	0.000
341	A	339	THR	0	-0.051	-0.007	14.889	-0.744	-0.744	0.000	0.000	0.000	0.000
342	A	340	ILE	0	-0.026	0.004	16.373	0.144	0.144	0.000	0.000	0.000	0.000
343	A	341	GLY	0	-0.064	-0.026	17.740	0.053	0.053	0.000	0.000	0.000	0.000
344	A	342	TYR	0	-0.012	-0.010	17.566	0.290	0.290	0.000	0.000	0.000	0.000

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