FMO DATABASE

FMODB ID: MVL2Z

Calculation Name: 5HV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HV6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4523919.94811
FMO2-HF: Nuclear repulsion	4402229.456394
FMO2-HF: Total energy	-121690.491717
FMO2-MP2: Total energy	-122046.101524

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-64.19	-69.873	18.157	-4.517	-7.956	-0.073

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.944 / q_NPA : 0.949

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	4	TYR	0	0.065	0.027	3.620	-0.037	2.507	-0.012	-1.229	-1.303	0.006
4	A	5	VAL	0	0.020	0.000	6.457	4.067	4.067	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.043	-0.006	5.589	-1.574	-1.574	0.000	0.000	0.000	0.000
6	A	7	LYS	1	1.043	0.999	9.392	20.171	20.171	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.014	-0.001	12.480	-0.467	-0.467	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.037	0.002	14.449	-0.765	-0.765	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.987	-0.990	9.994	-25.704	-25.704	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.025	0.048	8.704	-1.545	-1.545	0.000	0.000	0.000	0.000
11	A	12	ARG	1	1.017	1.002	10.355	21.498	21.498	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.042	0.075	10.520	-1.306	-1.306	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.030	0.002	11.291	-0.467	-0.467	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.028	-0.070	8.260	-1.432	-1.432	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.834	-0.944	9.068	-16.207	-16.207	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.040	-0.023	8.260	-0.075	-0.075	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.046	-0.048	2.890	-1.051	-0.355	0.140	-0.255	-0.581	-0.001
18	A	19	VAL	0	0.002	-0.017	6.797	-0.820	-0.820	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.011	0.017	9.404	0.917	0.917	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.047	0.005	12.556	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.432	0.531	15.726	13.169	13.169	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.046	0.020	13.307	0.274	0.274	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.013	0.018	12.283	-0.637	-0.637	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.014	-0.028	14.196	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.019	0.004	16.571	0.507	0.507	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.008	0.018	14.712	0.196	0.196	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.040	-0.017	15.749	0.253	0.253	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.053	-0.039	17.962	0.695	0.695	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.058	-0.040	17.850	0.277	0.277	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.019	-0.002	17.112	0.106	0.106	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.110	-0.017	20.376	0.364	0.364	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.948	-0.988	22.056	-12.295	-12.295	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.087	0.058	25.277	0.072	0.072	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.156	-0.106	24.064	0.555	0.555	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.057	0.076	24.399	-0.684	-0.684	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.009	-0.027	20.117	0.188	0.188	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.067	0.000	22.097	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.061	0.029	20.317	-0.498	-0.498	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.033	0.004	17.904	0.415	0.415	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.011	-0.005	12.250	-0.648	-0.648	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.029	-0.017	10.033	1.442	1.442	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.000	0.016	9.618	-2.157	-2.157	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.014	0.016	4.007	0.880	0.993	-0.001	-0.015	-0.097	0.000
44	A	45	THR	0	-0.008	-0.016	6.721	-0.256	-0.256	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.864	-0.905	1.958	-71.129	-80.165	18.030	-3.018	-5.975	-0.078
46	A	47	ALA	0	0.022	0.018	5.624	0.273	0.273	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.023	0.028	8.850	1.768	1.768	0.000	0.000	0.000	0.000
48	A	49	LYS	1	1.031	0.623	6.123	28.933	28.933	0.000	0.000	0.000	0.000
49	A	50	ARG	1	1.671	1.705	7.480	34.170	34.170	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.059	-0.030	9.799	1.428	1.428	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.157	-0.060	12.758	1.505	1.505	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-1.313	-0.598	10.293	-0.747	-0.747	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.687	-1.011	9.343	-28.969	-28.969	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.122	0.055	13.837	0.770	0.770	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.031	0.060	17.286	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.912	-0.946	20.693	-11.742	-11.742	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.016	-0.015	16.715	0.483	0.483	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.003	-0.062	17.134	0.447	0.447	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.029	0.023	19.779	0.092	0.092	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.020	-0.013	23.102	0.641	0.641	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.019	-0.012	17.795	0.479	0.479	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.040	-0.016	22.104	-0.071	-0.071	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.922	0.970	23.898	10.494	10.494	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.019	0.015	24.135	0.487	0.487	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.003	-0.019	24.362	0.195	0.195	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.126	-0.023	26.303	0.331	0.331	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.002	0.005	27.138	0.230	0.230	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.916	0.925	30.591	8.400	8.400	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.096	0.045	31.902	-0.246	-0.246	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.014	-0.012	33.529	0.076	0.076	0.000	0.000	0.000	0.000
71	A	72	ASH	0	0.004	0.008	33.970	0.235	0.235	0.000	0.000	0.000	0.000
72	A	73	MET	0	0.081	0.023	35.158	-0.174	-0.174	0.000	0.000	0.000	0.000
73	A	74	ASH	0	0.012	0.023	35.518	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.195	0.084	34.016	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.856	-0.556	29.947	-0.256	-0.256	0.000	0.000	0.000	0.000
76	A	77	ARG	1	1.610	1.161	30.451	7.755	7.755	0.000	0.000	0.000	0.000
77	A	78	GLH	0	0.103	0.070	31.636	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.034	0.271	27.902	-0.064	-0.064	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.040	-0.024	26.921	-0.347	-0.347	0.000	0.000	0.000	0.000
80	A	81	GLH	0	-0.008	-0.010	26.882	-0.289	-0.289	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.035	0.006	26.938	-0.136	-0.136	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.005	0.018	21.876	-0.237	-0.237	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.917	0.952	23.087	10.821	10.821	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.054	-0.014	24.045	-0.296	-0.296	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.034	0.028	21.468	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.014	0.032	18.236	-0.504	-0.504	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.047	-0.024	20.434	-0.213	-0.213	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.034	-0.002	23.016	-0.389	-0.389	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.057	-0.074	18.600	0.077	0.077	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.039	-0.008	18.160	-0.258	-0.258	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.042	0.009	13.649	-0.740	-0.740	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.006	0.006	11.617	0.413	0.413	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.124	0.029	13.363	-0.197	-0.197	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.901	-0.943	8.640	-27.385	-27.385	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.015	0.001	8.699	-1.327	-1.327	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.030	0.008	9.856	0.481	0.481	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.041	-0.017	11.698	1.441	1.441	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.017	-0.025	6.111	-1.499	-1.499	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.025	-0.004	10.156	0.635	0.635	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.689	-0.779	12.875	-17.432	-17.432	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.023	-0.005	11.689	0.848	0.848	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.006	0.002	11.454	0.312	0.312	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.063	-0.027	14.162	1.099	1.099	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.067	-0.022	16.988	1.338	1.338	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.899	-0.937	17.380	-16.999	-16.999	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.109	-0.034	19.119	0.687	0.687	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.039	-0.001	21.362	0.469	0.469	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.030	0.022	20.938	0.631	0.631	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.186	-0.165	17.237	-0.228	-0.228	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.931	-0.955	23.267	-10.809	-10.809	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.016	-0.005	25.337	0.509	0.509	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.019	0.001	25.227	-0.354	-0.354	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.046	0.001	20.503	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.054	-0.015	22.326	0.497	0.497	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.013	-0.014	18.378	-0.674	-0.674	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.959	0.972	18.941	12.606	12.606	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.017	0.003	17.332	-1.042	-1.042	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.022	-0.022	13.872	0.979	0.979	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.014	-0.002	14.344	-0.900	-0.900	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.044	0.010	13.024	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.050	0.000	14.652	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.721	-0.831	17.312	-12.070	-12.070	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.938	-0.980	18.404	-11.243	-11.243	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.023	-0.020	21.557	0.451	0.451	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.084	-0.041	21.932	0.499	0.499	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.021	-0.009	25.047	0.343	0.343	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.002	0.007	21.589	0.063	0.063	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.031	-0.001	23.545	0.036	0.036	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.029	-0.026	26.878	0.032	0.032	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.024	-0.008	22.435	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.024	-0.008	23.014	0.035	0.035	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.023	-0.034	17.183	-0.154	-0.154	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.086	0.023	20.151	-0.390	-0.390	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.789	-0.778	21.611	-11.849	-11.849	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.049	0.026	21.706	-0.618	-0.618	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.025	-0.011	22.744	0.473	0.473	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.009	-0.007	24.220	-0.354	-0.354	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.030	-0.031	26.647	0.016	0.016	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.011	0.013	23.127	0.240	0.240	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.049	0.021	24.881	-0.413	-0.413	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.035	0.008	24.315	0.061	0.061	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.871	0.914	16.617	17.610	17.610	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.898	-0.950	21.035	-13.625	-13.625	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.013	-0.002	22.903	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.021	0.000	18.179	0.084	0.084	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.004	-0.006	16.308	-0.762	-0.762	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.002	0.011	19.552	0.186	0.186	0.000	0.000	0.000	0.000
148	A	149	HIS	0	0.031	-0.009	21.591	0.168	0.168	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.004	0.026	14.793	0.036	0.036	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.037	0.007	17.741	-0.451	-0.451	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.062	-0.025	19.078	0.347	0.347	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.034	-0.006	17.934	0.386	0.386	0.000	0.000	0.000	0.000
153	A	154	TRP	0	0.037	0.007	12.296	0.328	0.328	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.005	0.006	17.729	0.361	0.361	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.141	-0.162	21.179	0.709	0.709	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.033	0.001	16.595	0.623	0.623	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.004	0.006	18.263	0.356	0.356	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.039	0.024	23.453	0.541	0.541	0.000	0.000	0.000	0.000
159	A	160	GLH	0	0.037	-0.009	26.743	0.082	0.082	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.996	1.006	29.057	8.834	8.834	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.072	0.047	23.737	0.067	0.067	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.046	-0.026	24.680	-0.149	-0.149	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.040	-0.024	26.344	0.111	0.111	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.036	0.007	24.238	-0.123	-0.123	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.881	0.917	20.642	12.352	12.352	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.021	-0.003	25.203	-0.091	-0.091	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.043	-0.014	27.785	0.089	0.089	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.030	-0.021	26.580	0.312	0.312	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.040	-0.011	26.272	-0.253	-0.253	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.037	0.033	20.144	-0.261	-0.261	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.903	-0.975	19.313	-13.349	-13.349	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.067	0.022	19.036	-0.799	-0.799	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.942	0.979	17.325	12.552	12.552	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.931	0.982	14.491	13.211	13.211	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.074	-0.013	14.342	-0.323	-0.323	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.204	0.207	9.021	-2.660	-2.660	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.005	-0.008	12.365	0.859	0.859	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.003	0.012	10.261	-1.188	-1.188	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.036	-0.010	11.907	1.367	1.367	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.027	0.015	13.120	-1.107	-1.107	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.031	-0.017	14.977	0.694	0.694	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.038	0.008	17.401	-0.564	-0.564	0.000	0.000	0.000	0.000
183	A	184	GLN	0	0.026	0.011	20.082	0.241	0.241	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.097	-0.028	22.937	0.205	0.205	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.078	0.040	25.906	0.105	0.105	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.032	-0.031	28.763	0.127	0.127	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.039	-0.030	31.361	0.083	0.083	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.900	-0.951	33.797	-7.904	-7.904	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.062	-0.043	35.606	0.253	0.253	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.049	-0.089	32.577	-0.392	-0.392	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.025	-0.002	32.218	0.324	0.324	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.063	0.044	30.818	-0.324	-0.324	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.006	0.009	31.266	0.251	0.251	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.071	0.060	31.313	-0.263	-0.263	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.061	-0.029	31.461	0.181	0.181	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.030	-0.048	33.768	0.108	0.108	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.714	-0.860	35.725	-7.024	-7.024	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.006	0.010	35.669	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.066	-0.018	36.838	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.060	-0.037	39.753	0.025	0.025	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.054	-0.020	36.628	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.025	0.004	37.185	-0.154	-0.154	0.000	0.000	0.000	0.000
203	A	204	ARG	1	1.057	0.998	33.553	8.087	8.087	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.939	0.976	37.767	6.607	6.607	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.065	-0.071	39.810	0.065	0.065	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.019	0.036	34.490	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.043	0.032	36.923	0.126	0.126	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.023	-0.023	35.882	-0.210	-0.210	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.841	-0.905	35.853	-7.465	-7.465	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.042	-0.050	36.125	-0.204	-0.204	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.018	-0.009	37.020	0.264	0.264	0.000	0.000	0.000	0.000
212	A	213	PHE	0	0.024	0.004	37.602	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.025	0.022	36.269	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.002	0.043	30.370	-0.141	-0.141	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.078	0.026	30.444	0.188	0.188	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.878	-0.943	27.503	-10.216	-10.216	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.036	-0.019	30.344	0.129	0.129	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.001	0.006	33.611	0.232	0.232	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.059	0.038	28.705	0.177	0.177	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.062	-0.033	30.821	0.040	0.040	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.032	-0.013	32.948	0.151	0.151	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.067	-0.034	35.711	0.207	0.207	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.042	-0.014	37.825	0.206	0.206	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.042	-0.017	39.685	0.053	0.053	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.006	-0.023	39.026	-0.103	-0.103	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.751	-0.839	41.034	-6.688	-6.688	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.021	0.010	40.631	-0.117	-0.117	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.053	-0.059	40.113	0.150	0.150	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.005	0.008	40.927	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.015	-0.023	39.769	0.139	0.139	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.956	0.974	40.909	6.263	6.263	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-1.024	-1.028	41.728	-6.375	-6.375	0.000	0.000	0.000	0.000
233	A	234	ASN	0	0.052	0.048	40.027	0.018	0.018	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.064	0.024	42.949	0.047	0.047	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.015	-0.005	43.795	-0.090	-0.090	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.041	-0.017	45.290	0.100	0.100	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.023	-0.028	46.041	0.065	0.065	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.870	0.937	45.118	6.111	6.111	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.057	0.044	45.221	0.150	0.150	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.037	0.000	45.344	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.030	0.026	44.526	0.130	0.130	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.017	-0.016	46.572	0.028	0.028	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.845	0.926	42.324	6.670	6.670	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.975	0.967	45.143	6.107	6.107	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.019	-0.011	42.390	0.042	0.042	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.032	0.021	39.128	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.031	0.027	34.547	0.083	0.083	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.012	-0.012	35.263	-0.148	-0.148	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.055	0.020	31.686	0.095	0.095	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.035	0.011	33.785	0.053	0.053	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.915	0.941	33.730	8.427	8.427	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.918	-0.943	33.758	-8.372	-8.372	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.047	0.018	32.182	-0.261	-0.261	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.005	0.014	31.571	0.247	0.247	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.026	-0.039	32.258	-0.104	-0.104	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.874	-0.933	34.539	-7.575	-7.575	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.031	-0.002	38.040	-0.091	-0.091	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.886	0.960	39.365	7.809	7.809	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.020	-0.017	42.861	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.012	-0.004	42.404	0.039	0.039	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.811	-0.902	46.287	-5.997	-5.997	0.000	0.000	0.000	0.000
262	A	263	LYS	1	1.036	0.747	48.751	5.695	5.695	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.096	-0.049	50.466	0.040	0.040	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.070	-0.011	43.964	0.023	0.023	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.094	0.241	46.948	0.047	0.047	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.009	0.005	47.406	-0.088	-0.088	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.938	0.992	45.230	6.684	6.684	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.074	-0.065	44.847	0.036	0.036	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.054	-0.020	39.367	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.012	0.031	36.927	-0.088	-0.088	0.000	0.000	0.000	0.000
271	A	272	THR	0	0.052	0.022	41.331	0.212	0.212	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.748	-0.884	42.568	-6.508	-6.508	0.000	0.000	0.000	0.000
273	A	274	GLN	0	0.006	-0.004	42.961	-0.139	-0.139	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.051	0.027	38.893	0.037	0.037	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.053	0.002	38.386	-0.205	-0.205	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.011	0.003	38.694	-0.161	-0.161	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.050	-0.018	35.009	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.024	0.001	32.079	-0.170	-0.170	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.025	0.014	34.054	-0.193	-0.193	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.962	0.976	34.822	7.470	7.470	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.004	0.016	29.358	-0.176	-0.176	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.049	0.017	30.253	-0.296	-0.296	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.839	0.901	30.816	7.848	7.848	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.861	0.948	29.072	9.493	9.493	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.007	-0.006	25.177	-0.184	-0.184	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.873	-0.943	26.706	-8.767	-8.767	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.024	-0.008	28.668	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	289	TYR	0	0.001	0.013	19.087	-0.100	-0.100	0.000	0.000	0.000	0.000
289	A	290	PHE	0	0.027	0.014	20.621	-0.168	-0.168	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.020	0.013	24.815	0.014	0.014	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.813	0.881	26.928	9.792	9.792	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.010	0.003	27.830	-0.180	-0.180	0.000	0.000	0.000	0.000
293	A	294	GLN	0	0.063	0.047	24.080	-0.137	-0.137	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.919	-0.957	27.035	-9.303	-9.303	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.012	-0.010	26.763	-0.345	-0.345	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.856	-0.925	26.284	-10.142	-10.142	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.075	-0.029	27.187	-0.278	-0.278	0.000	0.000	0.000	0.000
298	A	299	CYS	0	-0.027	-0.029	29.224	0.054	0.054	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.006	-0.006	31.083	-0.074	-0.074	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.069	0.034	31.361	0.154	0.154	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.905	-0.940	33.383	-9.230	-9.230	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.001	0.017	35.876	0.148	0.148	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.079	-0.040	31.086	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.044	-0.028	31.130	0.040	0.040	0.000	0.000	0.000	0.000
305	A	306	TYR	0	-0.005	0.000	26.008	-0.206	-0.206	0.000	0.000	0.000	0.000
306	A	307	ILE	0	0.011	-0.003	23.240	0.290	0.290	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.034	-0.017	23.463	-0.549	-0.549	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.465	0.408	21.420	-1.102	-1.102	0.000	0.000	0.000	0.000
309	A	310	SER	0	0.022	0.019	21.900	0.495	0.495	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.897	0.937	21.867	10.358	10.358	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.050	-0.009	22.810	0.161	0.161	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.015	-0.006	25.741	0.043	0.043	0.000	0.000	0.000	0.000
313	A	314	THR	0	0.008	0.017	27.841	-0.067	-0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)