FMO DATABASE

FMODB ID: G5611

Calculation Name: 3HTV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HTV

Chain ID: A

ChEMBL ID:

UniProt ID: P32718

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3689529.724156
FMO2-HF: Nuclear repulsion	3580493.312499
FMO2-HF: Total energy	-109036.411657
FMO2-MP2: Total energy	-109350.103524

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-163.219	-164.031	24.784	-11.882	-12.091	-0.126

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.902

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	5	HIS	0	0.028	0.027	1.726	-78.897	-81.365	24.615	-11.154	-10.994	-0.132
4	A	6	ASN	0	0.038	0.049	3.860	13.134	13.382	0.001	-0.078	-0.171	0.000
5	A	7	VAL	0	0.014	-0.011	7.067	-2.692	-2.692	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.009	0.022	9.363	2.136	2.136	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.020	0.000	12.862	-1.136	-1.136	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.026	0.011	15.348	0.980	0.980	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.017	-0.017	18.009	-0.310	-0.310	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.895	-0.950	20.830	-12.077	-12.077	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.006	0.018	24.004	-0.183	-0.183	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.046	0.012	26.881	0.414	0.414	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.003	-0.003	29.610	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.051	-0.029	31.622	0.113	0.113	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.018	-0.019	26.410	-0.306	-0.306	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.038	0.037	22.808	0.207	0.207	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.833	0.916	21.161	12.268	12.268	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.031	0.006	14.546	0.199	0.199	0.000	0.000	0.000	0.000
19	A	21	CYS	0	-0.037	-0.005	14.578	-0.622	-0.622	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.013	0.017	10.216	0.250	0.250	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.909	0.967	10.460	22.352	22.352	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.006	-0.037	4.986	2.201	2.201	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.037	0.010	7.141	3.979	3.979	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.912	-0.939	4.686	-53.306	-53.250	-0.001	-0.007	-0.048	0.000
25	A	27	GLY	0	-0.036	-0.011	8.057	2.453	2.453	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.906	-0.937	7.123	-27.866	-27.866	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.021	-0.016	9.203	-0.202	-0.202	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.013	-0.004	5.181	-0.853	-0.853	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.027	-0.041	8.600	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	32	CYS	0	-0.010	0.000	11.867	1.015	1.015	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.798	-0.862	15.637	-17.431	-17.431	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.840	0.893	18.530	12.936	12.936	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.890	0.951	19.575	15.684	15.684	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.871	0.923	24.377	10.434	10.434	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.031	-0.012	27.833	-0.232	-0.232	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.011	-0.014	29.039	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.806	-0.897	27.132	-10.238	-10.238	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.022	-0.010	24.321	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.010	-0.001	26.593	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.006	0.027	29.440	0.280	0.280	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.039	-0.010	26.027	0.310	0.310	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.038	0.023	29.187	0.091	0.091	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.008	-0.021	27.611	-0.416	-0.416	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.021	0.003	26.020	-0.417	-0.417	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.029	0.012	24.711	-0.596	-0.596	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.010	0.020	23.504	-0.501	-0.501	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.020	-0.023	21.628	-0.582	-0.582	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.016	0.007	20.665	-0.840	-0.840	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.768	-0.851	18.604	-16.606	-16.606	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.070	-0.021	18.098	-0.448	-0.448	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.017	-0.021	15.291	-1.111	-1.111	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.817	-0.906	14.766	-20.939	-20.939	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.935	-0.964	13.459	-18.234	-18.234	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.017	-0.006	12.122	-2.839	-2.839	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.006	0.000	10.246	-3.301	-3.301	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.764	0.841	8.787	14.743	14.743	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.828	0.929	8.042	23.228	23.228	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.043	-0.032	6.075	-1.411	-1.411	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.012	0.013	2.881	-9.538	-8.186	0.169	-0.643	-0.878	0.006
60	A	62	ALA	0	-0.038	-0.029	5.816	-6.158	-6.158	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.935	0.974	7.820	32.270	32.270	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.009	-0.012	9.692	-2.187	-2.187	0.000	0.000	0.000	0.000
63	A	65	HIS	0	-0.029	-0.036	9.717	2.906	2.906	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.036	0.003	14.100	1.248	1.248	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.027	-0.002	16.089	-1.191	-1.191	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.020	0.015	18.783	0.838	0.838	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.029	-0.024	20.955	-0.306	-0.306	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.002	-0.013	23.541	0.496	0.496	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.035	-0.002	26.083	0.036	0.036	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.005	0.026	29.641	0.123	0.123	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.032	-0.042	32.776	0.348	0.348	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.009	0.014	33.419	-0.278	-0.278	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.018	-0.010	29.849	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.013	-0.028	33.219	0.109	0.109	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.862	0.924	32.554	9.260	9.260	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.847	-0.912	31.363	-10.211	-10.211	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.776	0.890	25.236	12.028	12.028	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.839	0.883	25.919	11.248	11.248	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.011	0.007	29.964	0.064	0.064	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.030	0.000	30.073	0.021	0.021	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.016	-0.026	33.969	0.232	0.232	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.003	0.013	37.021	0.205	0.205	0.000	0.000	0.000	0.000
83	A	85	THR	0	0.010	-0.004	37.176	-0.214	-0.214	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.027	0.035	33.949	0.101	0.101	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.041	-0.022	36.152	0.168	0.168	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.012	-0.014	31.046	-0.212	-0.212	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.040	-0.010	33.087	0.233	0.233	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.010	0.007	31.024	-0.155	-0.155	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.043	-0.053	35.187	0.359	0.359	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.012	-0.013	36.638	-0.174	-0.174	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.001	-0.013	37.454	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.831	-0.880	32.829	-9.474	-9.474	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.017	-0.002	32.213	-0.357	-0.357	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.037	-0.002	33.330	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.831	-0.914	32.890	-10.022	-10.022	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.009	0.006	28.025	-0.314	-0.314	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.030	0.020	26.849	-0.403	-0.403	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.769	-0.877	26.234	-11.300	-11.300	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.824	0.915	27.120	9.591	9.591	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.007	-0.008	23.432	-0.367	-0.367	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.754	-0.838	22.435	-13.543	-13.543	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.091	-0.055	22.422	-0.474	-0.474	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.066	-0.034	22.028	-0.101	-0.101	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.014	-0.025	18.122	-0.497	-0.497	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.090	-0.022	17.801	-0.637	-0.637	0.000	0.000	0.000	0.000
106	A	108	CYS	0	-0.020	0.006	16.671	-1.061	-1.061	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.028	0.020	18.331	0.723	0.723	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.026	-0.017	20.017	-0.815	-0.815	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.796	-0.876	22.625	-12.528	-12.528	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.000	-0.007	24.098	-0.397	-0.397	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.027	-0.038	25.764	0.165	0.165	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.841	0.937	27.589	9.395	9.395	0.000	0.000	0.000	0.000
113	A	115	ASP	-1	-0.792	-0.914	28.053	-10.533	-10.533	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.003	-0.013	28.146	-0.328	-0.328	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.030	-0.021	27.645	0.191	0.191	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.029	0.023	23.354	-0.365	-0.365	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.057	-0.037	24.366	-0.671	-0.671	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.003	-0.001	26.451	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.018	-0.032	22.556	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	122	TRP	0	-0.053	-0.024	18.089	-0.749	-0.749	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.711	-0.838	22.967	-11.573	-11.573	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.007	0.005	25.149	0.168	0.168	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.003	-0.003	19.093	0.009	0.009	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.879	-0.932	22.444	-13.798	-13.798	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.076	-0.057	23.287	0.433	0.433	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.865	0.942	20.648	14.464	14.464	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.024	0.014	25.562	0.392	0.392	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.017	-0.011	22.361	0.249	0.249	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.002	0.011	25.187	-0.304	-0.304	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.005	0.014	28.439	0.384	0.384	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.036	0.008	31.031	-0.247	-0.247	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.022	-0.027	30.117	0.165	0.165	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.002	0.015	33.047	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.000	0.008	32.016	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.003	0.000	34.134	0.176	0.176	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.045	-0.065	29.690	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.030	0.017	35.628	0.137	0.137	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.043	0.016	37.145	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.006	-0.018	38.032	0.228	0.228	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.041	0.019	39.381	0.287	0.287	0.000	0.000	0.000	0.000
141	A	143	MET	0	-0.004	0.005	39.456	-0.268	-0.268	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.033	0.026	36.226	0.034	0.034	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.009	0.021	36.352	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.019	0.006	31.550	-0.112	-0.112	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.019	0.020	32.846	0.139	0.139	0.000	0.000	0.000	0.000
146	A	148	TRP	0	-0.028	-0.003	23.139	-0.361	-0.361	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.013	-0.014	30.267	0.364	0.364	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.035	-0.026	30.135	-0.128	-0.128	0.000	0.000	0.000	0.000
149	A	151	GLY	0	0.029	0.028	26.231	-0.202	-0.202	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.020	0.010	24.878	-0.665	-0.665	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.009	0.004	25.366	0.459	0.459	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.008	0.003	28.591	0.106	0.106	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.037	0.007	31.119	0.175	0.175	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.027	0.031	33.971	0.232	0.232	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.010	-0.015	36.363	-0.220	-0.220	0.000	0.000	0.000	0.000
156	A	158	HIS	0	0.035	0.003	38.239	-0.191	-0.191	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.005	-0.004	34.716	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.003	0.008	34.993	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.040	-0.019	36.393	0.213	0.213	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.016	-0.024	36.778	-0.195	-0.195	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.864	-0.923	37.988	-8.453	-8.453	0.000	0.000	0.000	0.000
162	A	185	GLU	-1	-0.823	-0.935	44.972	-7.097	-7.097	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.001	0.014	45.969	-0.121	-0.121	0.000	0.000	0.000	0.000
164	A	187	ASN	0	-0.055	-0.071	48.075	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	188	CYS	0	-0.018	0.011	46.298	0.065	0.065	0.000	0.000	0.000	0.000
166	A	189	SER	0	0.049	0.036	43.192	-0.159	-0.159	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.084	0.026	41.811	0.126	0.126	0.000	0.000	0.000	0.000
168	A	191	MET	0	-0.026	0.009	42.818	0.218	0.218	0.000	0.000	0.000	0.000
169	A	192	ALA	0	-0.048	-0.014	45.041	0.185	0.185	0.000	0.000	0.000	0.000
170	A	193	LEU	0	0.005	0.006	44.122	0.162	0.162	0.000	0.000	0.000	0.000
171	A	194	ARG	1	0.802	0.886	44.616	7.107	7.107	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.924	0.946	47.209	6.638	6.638	0.000	0.000	0.000	0.000
173	A	196	TRP	0	0.016	0.018	50.392	0.094	0.094	0.000	0.000	0.000	0.000
174	A	197	TYR	0	-0.035	-0.041	49.193	0.106	0.106	0.000	0.000	0.000	0.000
175	A	198	GLU	-1	-0.798	-0.893	48.679	-6.636	-6.636	0.000	0.000	0.000	0.000
176	A	199	GLN	0	-0.055	-0.006	52.445	0.023	0.023	0.000	0.000	0.000	0.000
177	A	200	GLN	0	-0.019	-0.002	55.588	0.104	0.104	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.032	0.010	55.372	-0.111	-0.111	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.810	0.908	52.225	6.058	6.058	0.000	0.000	0.000	0.000
180	A	203	ASN	0	0.005	-0.004	53.631	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	204	TYR	0	0.039	0.040	49.030	0.018	0.018	0.000	0.000	0.000	0.000
182	A	205	PRO	0	0.063	0.044	45.441	0.050	0.050	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.014	-0.003	44.197	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.953	0.970	36.863	8.406	8.406	0.000	0.000	0.000	0.000
185	A	208	ASP	-1	-0.859	-0.939	42.894	-7.512	-7.512	0.000	0.000	0.000	0.000
186	A	209	LEU	0	-0.030	-0.012	45.385	0.160	0.160	0.000	0.000	0.000	0.000
187	A	210	PHE	0	0.016	-0.011	43.748	0.149	0.149	0.000	0.000	0.000	0.000
188	A	211	VAL	0	0.009	0.022	45.316	0.055	0.055	0.000	0.000	0.000	0.000
189	A	212	HIS	0	-0.020	-0.009	47.756	0.217	0.217	0.000	0.000	0.000	0.000
190	A	213	ALA	0	-0.031	-0.020	50.204	0.153	0.153	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.865	-0.931	48.824	-6.694	-6.694	0.000	0.000	0.000	0.000
192	A	215	ASN	0	-0.005	-0.007	50.354	0.031	0.031	0.000	0.000	0.000	0.000
193	A	216	ALA	0	0.003	0.016	53.324	0.148	0.148	0.000	0.000	0.000	0.000
194	A	217	PRO	0	0.041	0.003	54.208	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	218	PHE	0	0.000	0.006	50.361	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	219	VAL	0	0.024	0.016	48.724	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	220	GLN	0	0.013	-0.002	50.116	-0.097	-0.097	0.000	0.000	0.000	0.000
198	A	221	SER	0	-0.024	-0.021	51.690	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	222	LEU	0	-0.046	-0.002	45.658	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	223	LEU	0	0.040	0.015	45.569	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	224	GLU	-1	-0.725	-0.864	47.600	-6.326	-6.326	0.000	0.000	0.000	0.000
202	A	225	ASN	0	-0.088	-0.053	49.231	0.008	0.008	0.000	0.000	0.000	0.000
203	A	226	ALA	0	0.064	0.025	43.906	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	227	ALA	0	0.029	0.016	44.801	-0.122	-0.122	0.000	0.000	0.000	0.000
205	A	228	ARG	1	0.881	0.942	46.434	6.145	6.145	0.000	0.000	0.000	0.000
206	A	229	ALA	0	0.020	0.033	44.724	0.000	0.000	0.000	0.000	0.000	0.000
207	A	230	ILE	0	0.023	0.004	40.714	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	231	ALA	0	0.033	0.024	42.904	-0.108	-0.108	0.000	0.000	0.000	0.000
209	A	232	THR	0	-0.064	-0.038	45.482	0.069	0.069	0.000	0.000	0.000	0.000
210	A	233	SER	0	-0.059	-0.038	40.993	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	234	ILE	0	0.036	0.006	40.533	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	235	ASN	0	-0.037	-0.034	42.393	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.055	-0.016	44.046	0.079	0.079	0.000	0.000	0.000	0.000
214	A	237	PHE	0	-0.021	-0.021	38.074	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.870	-0.918	40.567	-7.424	-7.424	0.000	0.000	0.000	0.000
216	A	239	PRO	0	-0.045	-0.016	36.544	-0.109	-0.109	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.836	-0.914	34.445	-9.023	-9.023	0.000	0.000	0.000	0.000
218	A	241	ALA	0	-0.058	-0.045	33.363	0.074	0.074	0.000	0.000	0.000	0.000
219	A	242	VAL	0	0.019	0.002	35.333	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	243	ILE	0	-0.005	0.007	29.690	0.033	0.033	0.000	0.000	0.000	0.000
221	A	244	LEU	0	0.002	0.000	33.726	0.162	0.162	0.000	0.000	0.000	0.000
222	A	245	GLY	0	0.091	0.021	33.651	-0.226	-0.226	0.000	0.000	0.000	0.000
223	A	246	GLY	0	0.040	0.028	33.679	0.255	0.255	0.000	0.000	0.000	0.000
224	A	247	GLY	0	0.033	0.013	34.963	0.037	0.037	0.000	0.000	0.000	0.000
225	A	248	VAL	0	-0.047	-0.036	35.728	0.119	0.119	0.000	0.000	0.000	0.000
226	A	249	MET	0	-0.078	-0.024	36.669	0.138	0.138	0.000	0.000	0.000	0.000
227	A	250	ASP	-1	-0.819	-0.876	32.994	-9.928	-9.928	0.000	0.000	0.000	0.000
228	A	251	MET	0	-0.109	-0.039	36.248	0.104	0.104	0.000	0.000	0.000	0.000
229	A	252	PRO	0	-0.018	-0.023	39.421	0.007	0.007	0.000	0.000	0.000	0.000
230	A	253	ALA	0	0.012	0.000	41.244	0.152	0.152	0.000	0.000	0.000	0.000
231	A	254	PHE	0	0.041	0.034	40.542	0.158	0.158	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.023	0.030	42.205	-0.142	-0.142	0.000	0.000	0.000	0.000
233	A	256	ARG	1	0.900	0.932	35.028	9.052	9.052	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.897	-0.948	41.699	-7.499	-7.499	0.000	0.000	0.000	0.000
235	A	258	THR	0	0.031	0.012	43.835	0.084	0.084	0.000	0.000	0.000	0.000
236	A	259	LEU	0	0.012	0.013	41.317	0.101	0.101	0.000	0.000	0.000	0.000
237	A	260	VAL	0	0.015	0.014	40.619	0.045	0.045	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.034	0.022	43.620	0.080	0.080	0.000	0.000	0.000	0.000
239	A	262	MET	0	-0.074	-0.035	47.202	0.093	0.093	0.000	0.000	0.000	0.000
240	A	263	THR	0	-0.024	-0.037	43.190	0.086	0.086	0.000	0.000	0.000	0.000
241	A	264	GLN	0	0.010	-0.006	43.637	0.161	0.161	0.000	0.000	0.000	0.000
242	A	265	LYS	1	0.795	0.919	47.272	6.314	6.314	0.000	0.000	0.000	0.000
243	A	266	TYR	0	-0.069	-0.039	48.985	0.212	0.212	0.000	0.000	0.000	0.000
244	A	267	LEU	0	0.011	0.038	44.142	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	268	ARG	1	0.865	0.929	46.423	6.940	6.940	0.000	0.000	0.000	0.000
246	A	269	ARG	1	0.882	0.929	48.856	6.104	6.104	0.000	0.000	0.000	0.000
247	A	270	PRO	0	-0.002	0.001	49.812	0.123	0.123	0.000	0.000	0.000	0.000
248	A	271	LEU	0	0.064	0.035	45.028	-0.114	-0.114	0.000	0.000	0.000	0.000
249	A	272	PRO	0	0.053	0.021	43.497	0.175	0.175	0.000	0.000	0.000	0.000
250	A	273	HIS	0	-0.081	-0.052	44.080	-0.097	-0.097	0.000	0.000	0.000	0.000
251	A	274	GLN	0	-0.026	-0.031	45.168	-0.099	-0.099	0.000	0.000	0.000	0.000
252	A	275	VAL	0	-0.015	0.004	40.466	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	276	VAL	0	-0.015	0.018	38.999	-0.218	-0.218	0.000	0.000	0.000	0.000
254	A	277	ARG	1	0.916	0.961	32.405	9.483	9.483	0.000	0.000	0.000	0.000
255	A	278	PHE	0	0.012	-0.002	36.791	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	279	ILE	0	0.013	0.008	30.683	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	280	ALA	0	-0.059	-0.021	33.527	0.160	0.160	0.000	0.000	0.000	0.000
258	A	281	ALA	0	-0.006	-0.012	30.434	-0.244	-0.244	0.000	0.000	0.000	0.000
259	A	282	SER	0	-0.033	-0.004	25.511	0.210	0.210	0.000	0.000	0.000	0.000
260	A	283	SER	0	-0.025	-0.043	28.335	-0.158	-0.158	0.000	0.000	0.000	0.000
261	A	284	SER	0	-0.002	-0.014	23.679	0.050	0.050	0.000	0.000	0.000	0.000
262	A	285	ASP	-1	-0.799	-0.873	23.375	-13.041	-13.041	0.000	0.000	0.000	0.000
263	A	286	PHE	0	0.004	-0.016	19.193	0.020	0.020	0.000	0.000	0.000	0.000
264	A	287	ASN	0	0.027	0.027	20.518	-1.126	-1.126	0.000	0.000	0.000	0.000
265	A	288	GLY	0	0.075	0.052	22.068	-0.248	-0.248	0.000	0.000	0.000	0.000
266	A	289	ALA	0	0.014	-0.012	19.101	-0.116	-0.116	0.000	0.000	0.000	0.000
267	A	290	GLN	0	0.042	-0.001	15.331	-1.397	-1.397	0.000	0.000	0.000	0.000
268	A	291	GLY	0	-0.004	0.015	18.135	-0.530	-0.530	0.000	0.000	0.000	0.000
269	A	292	ALA	0	-0.031	-0.006	20.117	-0.080	-0.080	0.000	0.000	0.000	0.000
270	A	293	ALA	0	0.042	0.012	14.679	-0.213	-0.213	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.017	-0.010	15.913	-0.880	-0.880	0.000	0.000	0.000	0.000
272	A	295	LEU	0	-0.006	-0.006	17.460	0.137	0.137	0.000	0.000	0.000	0.000
273	A	296	ALA	0	0.017	-0.004	16.446	0.267	0.267	0.000	0.000	0.000	0.000
274	A	297	HIS	0	-0.082	-0.038	11.193	1.434	1.434	0.000	0.000	0.000	0.000
275	A	298	GLN	0	-0.031	-0.028	15.272	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	299	ARG	1	0.815	0.912	18.477	14.189	14.189	0.000	0.000	0.000	0.000
277	A	300	PHE	0	-0.001	-0.002	16.256	0.591	0.591	0.000	0.000	0.000	0.000
278	A	301	LEU	0	-0.031	0.005	10.821	-1.646	-1.646	0.000	0.000	0.000	0.000
279	A	302	PRO	0	-0.008	0.010	13.006	1.229	1.229	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)