FMO DATABASE

FMODB ID: 1NG2Z

Calculation Name: 5H3W-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H3W

Chain ID: B

ChEMBL ID:

UniProt ID: A4VWG9

Base Structure: X-ray

Registration Date: 2023-09-24

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3054818.11003
FMO2-HF: Nuclear repulsion	2955596.27
FMO2-HF: Total energy	-99221.84003
FMO2-MP2: Total energy	-99515.922023

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(B:3:ARG)

Summations of interaction energy for fragment #1(B:3:ARG)

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.
173.063	176.654	9.914	-3.884	-9.62	-0.016

Interaction energy analysis for fragmet #1(B:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.933 / q_NPA : 0.940

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	B	5	ARG	1	0.954	0.969	2.271	54.812	58.177	7.316	-3.243	-7.437	-0.010
4	B	6	VAL	0	0.030	0.028	2.125	5.395	5.272	2.598	-0.596	-1.879	-0.006
5	B	7	ALA	0	0.089	0.043	4.286	3.634	3.804	0.001	-0.043	-0.128	0.000
6	B	8	GLN	0	0.055	0.020	6.858	0.872	0.872	0.000	0.000	0.000	0.000
7	B	9	GLN	0	-0.034	-0.029	5.187	-1.352	-1.173	-0.001	-0.002	-0.176	0.000
8	B	10	ALA	0	0.025	0.014	8.291	2.447	2.447	0.000	0.000	0.000	0.000
9	B	11	ASN	0	-0.003	-0.004	10.275	2.013	2.013	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.964	-0.995	9.844	-25.723	-25.723	0.000	0.000	0.000	0.000
11	B	13	LEU	0	-0.039	-0.007	12.194	1.205	1.205	0.000	0.000	0.000	0.000
12	B	14	ILE	0	0.090	0.043	14.199	1.094	1.094	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.929	0.972	13.703	21.001	21.001	0.000	0.000	0.000	0.000
14	B	16	ARG	1	0.884	0.945	13.976	18.988	18.988	0.000	0.000	0.000	0.000
15	B	17	VAL	0	0.053	0.016	18.226	0.718	0.718	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.062	0.037	20.456	0.719	0.719	0.000	0.000	0.000	0.000
17	B	19	SER	0	-0.012	-0.008	21.495	0.578	0.578	0.000	0.000	0.000	0.000
18	B	20	GLU	-1	-0.896	-0.946	22.397	-11.750	-11.750	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.004	0.018	24.612	0.636	0.636	0.000	0.000	0.000	0.000
20	B	22	GLU	-1	-0.932	-0.959	26.358	-10.822	-10.822	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.879	0.939	25.652	12.087	12.087	0.000	0.000	0.000	0.000
22	B	24	ASN	0	-0.024	-0.045	27.903	0.698	0.698	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.924	0.957	28.255	10.574	10.574	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.928	0.962	29.945	10.430	10.430	0.000	0.000	0.000	0.000
25	B	27	LYS	1	0.924	0.961	32.210	9.606	9.606	0.000	0.000	0.000	0.000
26	B	28	LEU	0	0.003	0.004	34.719	0.198	0.198	0.000	0.000	0.000	0.000
27	B	29	ILE	0	0.044	0.035	36.731	0.195	0.195	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.925	0.959	37.520	8.238	8.238	0.000	0.000	0.000	0.000
29	B	31	GLN	0	0.070	0.053	37.664	0.085	0.085	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.918	-0.967	40.655	-7.492	-7.492	0.000	0.000	0.000	0.000
31	B	33	GLN	0	-0.080	-0.025	42.412	0.048	0.048	0.000	0.000	0.000	0.000
32	B	34	GLU	-1	-0.923	-0.966	42.699	-7.113	-7.113	0.000	0.000	0.000	0.000
33	B	35	LEU	0	-0.040	-0.011	44.902	0.170	0.170	0.000	0.000	0.000	0.000
34	B	36	ALA	0	-0.032	-0.017	46.822	0.163	0.163	0.000	0.000	0.000	0.000
35	B	37	ASP	-1	-0.920	-0.950	48.001	-6.407	-6.407	0.000	0.000	0.000	0.000
36	B	38	THR	0	-0.104	-0.059	48.719	0.057	0.057	0.000	0.000	0.000	0.000
37	B	39	GLU	-1	-0.965	-0.987	51.205	-5.677	-5.677	0.000	0.000	0.000	0.000
38	B	40	THR	0	-0.014	-0.007	54.859	-0.013	-0.013	0.000	0.000	0.000	0.000
39	B	41	ALA	0	-0.028	-0.020	56.241	0.095	0.095	0.000	0.000	0.000	0.000
40	B	42	GLU	-1	-0.792	-0.911	57.889	-5.069	-5.069	0.000	0.000	0.000	0.000
41	B	43	LEU	0	0.048	0.111	60.981	0.055	0.055	0.000	0.000	0.000	0.000
42	B	44	VAL	0	-0.018	-0.009	62.852	0.076	0.076	0.000	0.000	0.000	0.000
43	B	45	ARG	1	0.869	0.947	64.306	4.989	4.989	0.000	0.000	0.000	0.000
44	B	46	GLN	0	-0.045	-0.026	64.567	0.074	0.074	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.904	0.927	66.357	4.670	4.670	0.000	0.000	0.000	0.000
46	B	48	GLY	0	0.044	0.054	68.661	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.986	-0.977	70.530	-4.412	-4.412	0.000	0.000	0.000	0.000
48	B	50	ILE	0	0.066	0.024	72.727	0.001	0.001	0.000	0.000	0.000	0.000
49	B	51	LEU	0	-0.046	-0.027	75.529	0.064	0.064	0.000	0.000	0.000	0.000
50	B	52	THR	0	0.010	0.005	76.830	-0.019	-0.019	0.000	0.000	0.000	0.000
51	B	53	THR	0	-0.015	0.015	77.156	0.000	0.000	0.000	0.000	0.000	0.000
52	B	87	SER	0	0.047	0.005	72.236	-0.040	-0.040	0.000	0.000	0.000	0.000
53	B	88	GLN	0	0.070	0.036	72.686	-0.042	-0.042	0.000	0.000	0.000	0.000
54	B	89	ASN	0	-0.042	-0.007	67.832	0.017	0.017	0.000	0.000	0.000	0.000
55	B	90	ALA	0	0.052	0.012	68.310	-0.057	-0.057	0.000	0.000	0.000	0.000
56	B	91	GLN	0	0.103	0.035	65.838	-0.063	-0.063	0.000	0.000	0.000	0.000
57	B	92	ARG	1	0.921	0.956	62.513	4.893	4.893	0.000	0.000	0.000	0.000
58	B	93	TYR	0	-0.046	-0.038	62.032	-0.052	-0.052	0.000	0.000	0.000	0.000
59	B	94	PHE	0	0.085	-0.007	62.062	-0.100	-0.100	0.000	0.000	0.000	0.000
60	B	95	LYS	1	0.971	0.959	60.246	4.969	4.969	0.000	0.000	0.000	0.000
61	B	96	LYS	1	0.968	0.982	57.821	5.213	5.213	0.000	0.000	0.000	0.000
62	B	97	TYR	0	0.017	0.005	57.334	-0.083	-0.083	0.000	0.000	0.000	0.000
63	B	98	GLN	0	-0.004	0.010	55.639	0.000	0.000	0.000	0.000	0.000	0.000
64	B	99	LYS	1	0.906	0.944	52.367	5.859	5.859	0.000	0.000	0.000	0.000
65	B	100	LEU	0	0.049	0.022	52.788	-0.112	-0.112	0.000	0.000	0.000	0.000
66	B	101	LYS	1	0.965	0.995	52.649	5.492	5.492	0.000	0.000	0.000	0.000
67	B	102	GLU	-1	-0.958	-0.989	50.990	-6.158	-6.158	0.000	0.000	0.000	0.000
68	B	103	ALA	0	-0.014	0.002	48.567	-0.144	-0.144	0.000	0.000	0.000	0.000
69	B	104	VAL	0	0.070	0.038	47.595	-0.157	-0.157	0.000	0.000	0.000	0.000
70	B	105	LYS	1	0.957	0.976	47.689	6.208	6.208	0.000	0.000	0.000	0.000
71	B	106	HIS	0	-0.008	0.000	41.920	-0.070	-0.070	0.000	0.000	0.000	0.000
72	B	107	LEU	0	0.047	0.019	42.291	-0.194	-0.194	0.000	0.000	0.000	0.000
73	B	108	THR	0	0.002	-0.002	42.841	-0.147	-0.147	0.000	0.000	0.000	0.000
74	B	109	ASN	0	-0.037	-0.020	42.007	-0.098	-0.098	0.000	0.000	0.000	0.000
75	B	110	LEU	0	-0.064	-0.027	38.585	-0.231	-0.231	0.000	0.000	0.000	0.000
76	B	111	ILE	0	0.007	0.016	38.060	-0.264	-0.264	0.000	0.000	0.000	0.000
77	B	112	GLU	-1	-0.891	-0.959	38.128	-7.711	-7.711	0.000	0.000	0.000	0.000
78	B	113	GLU	-1	-0.903	-0.952	33.819	-9.136	-9.136	0.000	0.000	0.000	0.000
79	B	114	THR	0	-0.052	-0.041	33.535	-0.392	-0.392	0.000	0.000	0.000	0.000
80	B	115	LYS	1	0.962	0.981	33.151	7.320	7.320	0.000	0.000	0.000	0.000
81	B	116	SER	0	0.017	0.024	33.519	-0.320	-0.320	0.000	0.000	0.000	0.000
82	B	117	THR	0	-0.030	-0.026	28.699	-0.334	-0.334	0.000	0.000	0.000	0.000
83	B	118	ILE	0	-0.052	-0.015	28.786	-0.424	-0.424	0.000	0.000	0.000	0.000
84	B	119	VAL	0	0.047	0.026	29.091	-0.296	-0.296	0.000	0.000	0.000	0.000
85	B	120	TYR	0	-0.060	-0.050	23.099	-0.234	-0.234	0.000	0.000	0.000	0.000
86	B	121	LEU	0	0.026	0.021	23.552	-0.431	-0.431	0.000	0.000	0.000	0.000
87	B	122	GLU	-1	-0.862	-0.921	24.386	-10.264	-10.264	0.000	0.000	0.000	0.000
88	B	123	SER	0	-0.071	-0.059	25.553	-0.247	-0.247	0.000	0.000	0.000	0.000
89	B	124	VAL	0	0.017	0.009	19.975	-0.344	-0.344	0.000	0.000	0.000	0.000
90	B	125	ASP	-1	-0.943	-0.969	20.772	-13.580	-13.580	0.000	0.000	0.000	0.000
91	B	126	THR	0	-0.025	-0.013	21.456	-0.158	-0.158	0.000	0.000	0.000	0.000
92	B	127	MET	0	-0.055	-0.028	20.661	-0.195	-0.195	0.000	0.000	0.000	0.000
93	B	128	LEU	0	-0.038	-0.034	15.574	-0.685	-0.685	0.000	0.000	0.000	0.000
94	B	129	GLY	0	-0.025	0.001	17.296	-0.726	-0.726	0.000	0.000	0.000	0.000
95	B	130	GLN	0	-0.078	-0.038	19.672	0.216	0.216	0.000	0.000	0.000	0.000
96	B	131	ALA	0	0.005	0.028	15.936	0.190	0.190	0.000	0.000	0.000	0.000
97	B	132	SER	0	0.000	0.004	13.829	-0.938	-0.938	0.000	0.000	0.000	0.000
98	B	133	LEU	0	0.032	-0.025	7.786	-0.312	-0.312	0.000	0.000	0.000	0.000
99	B	134	ALA	0	0.021	0.017	10.451	-0.576	-0.576	0.000	0.000	0.000	0.000
100	B	135	GLU	-1	-0.822	-0.917	11.396	-14.652	-14.652	0.000	0.000	0.000	0.000
101	B	136	ILE	0	0.010	0.004	11.110	0.333	0.333	0.000	0.000	0.000	0.000
102	B	137	ASP	-1	-0.942	-0.966	8.700	-26.284	-26.284	0.000	0.000	0.000	0.000
103	B	138	GLU	-1	-0.852	-0.936	11.565	-14.016	-14.016	0.000	0.000	0.000	0.000
104	B	139	ILE	0	0.048	0.015	15.202	0.705	0.705	0.000	0.000	0.000	0.000
105	B	140	ARG	1	0.930	0.971	10.850	23.651	23.651	0.000	0.000	0.000	0.000
106	B	141	GLU	-1	-0.798	-0.898	14.095	-16.988	-16.988	0.000	0.000	0.000	0.000
107	B	142	GLU	-1	-0.740	-0.853	16.384	-12.202	-12.202	0.000	0.000	0.000	0.000
108	B	143	LEU	0	-0.007	0.002	16.691	0.463	0.463	0.000	0.000	0.000	0.000
109	B	144	ILE	0	-0.087	-0.043	14.018	0.231	0.231	0.000	0.000	0.000	0.000
110	B	145	GLU	-1	-0.934	-0.954	18.497	-11.604	-11.604	0.000	0.000	0.000	0.000
111	B	146	THR	0	-0.033	-0.033	21.703	0.465	0.465	0.000	0.000	0.000	0.000
112	B	147	GLY	0	-0.016	0.007	22.062	0.392	0.392	0.000	0.000	0.000	0.000
113	B	148	TYR	0	-0.002	-0.002	20.538	0.044	0.044	0.000	0.000	0.000	0.000
114	B	149	LEU	0	-0.086	-0.046	14.279	-0.945	-0.945	0.000	0.000	0.000	0.000
115	B	150	LYS	1	0.970	0.994	16.710	13.769	13.769	0.000	0.000	0.000	0.000
116	B	151	ARG	1	0.842	0.917	12.818	16.700	16.700	0.000	0.000	0.000	0.000
117	B	152	ARG	1	0.956	0.978	8.148	27.957	27.957	0.000	0.000	0.000	0.000
118	B	153	HIS	0	0.020	-0.004	12.482	-0.765	-0.765	0.000	0.000	0.000	0.000
119	B	154	ARG	1	0.919	0.952	10.431	21.374	21.374	0.000	0.000	0.000	0.000
120	B	155	GLU	-1	-0.844	-0.904	8.591	-26.778	-26.778	0.000	0.000	0.000	0.000
121	B	156	LYS	1	0.922	0.951	8.714	21.930	21.930	0.000	0.000	0.000	0.000
122	B	157	ILE	0	0.008	-0.005	10.497	-0.070	-0.070	0.000	0.000	0.000	0.000
123	B	158	HIS	0	0.016	0.025	8.013	1.143	1.143	0.000	0.000	0.000	0.000
124	B	159	LYS	1	0.953	0.971	13.232	15.179	15.179	0.000	0.000	0.000	0.000
125	B	160	ARG	1	0.887	0.951	16.127	13.113	13.113	0.000	0.000	0.000	0.000
126	B	161	GLN	0	-0.056	-0.030	16.059	0.872	0.872	0.000	0.000	0.000	0.000
127	B	162	LYS	1	0.939	0.965	19.375	11.779	11.779	0.000	0.000	0.000	0.000
128	B	163	PRO	0	0.020	0.008	21.834	-0.366	-0.366	0.000	0.000	0.000	0.000
129	B	164	GLU	-1	-0.824	-0.886	21.214	-12.778	-12.778	0.000	0.000	0.000	0.000
130	B	165	ARG	1	0.944	0.961	23.611	10.457	10.457	0.000	0.000	0.000	0.000
131	B	166	TYR	0	-0.039	-0.037	23.854	-0.275	-0.275	0.000	0.000	0.000	0.000
132	B	167	LEU	0	-0.033	-0.011	28.824	0.181	0.181	0.000	0.000	0.000	0.000
133	B	168	ALA	0	0.014	0.008	31.785	-0.060	-0.060	0.000	0.000	0.000	0.000
134	B	169	THR	0	0.034	0.012	34.695	-0.046	-0.046	0.000	0.000	0.000	0.000
135	B	170	ASP	-1	-0.823	-0.893	36.808	-7.535	-7.535	0.000	0.000	0.000	0.000
136	B	171	GLY	0	0.000	-0.002	35.789	0.144	0.144	0.000	0.000	0.000	0.000
137	B	172	LYS	1	0.834	0.914	36.764	7.052	7.052	0.000	0.000	0.000	0.000
138	B	173	THR	0	-0.009	-0.015	36.022	-0.064	-0.064	0.000	0.000	0.000	0.000
139	B	174	ILE	0	-0.016	0.004	30.555	-0.232	-0.232	0.000	0.000	0.000	0.000
140	B	175	ILE	0	-0.001	-0.008	30.978	0.175	0.175	0.000	0.000	0.000	0.000
141	B	176	LEU	0	-0.012	-0.008	27.968	-0.388	-0.388	0.000	0.000	0.000	0.000
142	B	177	VAL	0	0.034	0.011	25.285	0.259	0.259	0.000	0.000	0.000	0.000
143	B	178	GLY	0	-0.019	0.001	24.527	-0.409	-0.409	0.000	0.000	0.000	0.000
144	B	179	LYS	1	0.874	0.922	19.768	13.339	13.339	0.000	0.000	0.000	0.000
145	B	180	ASN	0	-0.002	0.002	18.627	-0.099	-0.099	0.000	0.000	0.000	0.000
146	B	181	ASN	0	0.043	-0.006	21.661	0.749	0.749	0.000	0.000	0.000	0.000
147	B	182	LEU	0	-0.015	0.003	20.190	0.478	0.478	0.000	0.000	0.000	0.000
148	B	183	GLN	0	0.038	0.029	19.476	0.774	0.774	0.000	0.000	0.000	0.000
149	B	184	ASN	0	0.007	0.011	24.206	0.466	0.466	0.000	0.000	0.000	0.000
150	B	185	ASP	-1	-0.767	-0.880	27.009	-9.599	-9.599	0.000	0.000	0.000	0.000
151	B	186	GLU	-1	-0.975	-0.979	25.044	-10.743	-10.743	0.000	0.000	0.000	0.000
152	B	187	LEU	0	0.008	-0.006	27.880	0.324	0.324	0.000	0.000	0.000	0.000
153	B	188	THR	0	-0.010	-0.009	29.470	0.368	0.368	0.000	0.000	0.000	0.000
154	B	189	PHE	0	-0.055	-0.032	31.909	0.308	0.308	0.000	0.000	0.000	0.000
155	B	190	LYS	1	0.885	0.946	29.458	9.703	9.703	0.000	0.000	0.000	0.000
156	B	191	MET	0	-0.095	-0.049	28.008	0.034	0.034	0.000	0.000	0.000	0.000
157	B	192	ALA	0	0.032	0.051	32.239	0.181	0.181	0.000	0.000	0.000	0.000
158	B	193	LYS	1	0.939	0.959	35.017	8.097	8.097	0.000	0.000	0.000	0.000
159	B	194	LYS	1	0.924	0.938	38.441	6.415	6.415	0.000	0.000	0.000	0.000
160	B	195	GLY	0	-0.024	-0.012	41.838	0.036	0.036	0.000	0.000	0.000	0.000
161	B	196	GLU	-1	-0.809	-0.891	36.389	-8.017	-8.017	0.000	0.000	0.000	0.000
162	B	197	LEU	0	-0.014	-0.013	38.975	-0.030	-0.030	0.000	0.000	0.000	0.000
163	B	198	TRP	0	0.007	-0.013	32.453	-0.133	-0.133	0.000	0.000	0.000	0.000
164	B	199	PHE	0	0.030	-0.013	34.217	0.240	0.240	0.000	0.000	0.000	0.000
165	B	200	HIS	1	0.843	0.915	30.314	8.944	8.944	0.000	0.000	0.000	0.000
166	B	201	ALA	0	0.027	0.025	32.564	0.281	0.281	0.000	0.000	0.000	0.000
167	B	202	LYS	1	0.922	0.959	34.365	7.283	7.283	0.000	0.000	0.000	0.000
168	B	203	ASP	-1	-0.926	-0.959	36.690	-7.713	-7.713	0.000	0.000	0.000	0.000
169	B	204	ILE	0	-0.024	-0.001	31.522	-0.127	-0.127	0.000	0.000	0.000	0.000
170	B	205	PRO	0	-0.025	-0.008	27.569	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	206	GLY	0	0.052	-0.010	27.389	-0.062	-0.062	0.000	0.000	0.000	0.000
172	B	207	SER	0	-0.020	-0.002	24.798	0.027	0.027	0.000	0.000	0.000	0.000
173	B	208	HIS	0	-0.077	-0.017	27.422	0.429	0.429	0.000	0.000	0.000	0.000
174	B	209	VAL	0	0.003	0.015	28.787	-0.307	-0.307	0.000	0.000	0.000	0.000
175	B	210	VAL	0	-0.010	-0.006	31.169	0.296	0.296	0.000	0.000	0.000	0.000
176	B	211	ILE	0	-0.015	-0.001	32.870	-0.172	-0.172	0.000	0.000	0.000	0.000
177	B	212	THR	0	-0.033	-0.022	33.504	0.003	0.003	0.000	0.000	0.000	0.000
178	B	213	ASP	-1	-0.939	-0.968	35.553	-7.908	-7.908	0.000	0.000	0.000	0.000
179	B	214	ASN	0	-0.025	-0.024	38.658	0.293	0.293	0.000	0.000	0.000	0.000
180	B	215	LEU	0	-0.031	-0.036	40.853	-0.064	-0.064	0.000	0.000	0.000	0.000
181	B	216	ASP	-1	-0.976	-0.970	43.211	-6.276	-6.276	0.000	0.000	0.000	0.000
182	B	217	PRO	0	-0.045	-0.004	40.901	0.025	0.025	0.000	0.000	0.000	0.000
183	B	218	SER	0	0.077	0.039	43.092	0.046	0.046	0.000	0.000	0.000	0.000
184	B	219	ASP	-1	-0.873	-0.956	42.824	-6.660	-6.660	0.000	0.000	0.000	0.000
185	B	220	GLU	-1	-0.924	-0.959	41.266	-6.836	-6.836	0.000	0.000	0.000	0.000
186	B	221	VAL	0	0.029	0.022	37.705	-0.215	-0.215	0.000	0.000	0.000	0.000
187	B	222	LYS	1	0.887	0.941	37.878	6.507	6.507	0.000	0.000	0.000	0.000
188	B	223	THR	0	-0.006	-0.008	38.149	-0.167	-0.167	0.000	0.000	0.000	0.000
189	B	224	ASP	-1	-0.752	-0.882	34.817	-8.216	-8.216	0.000	0.000	0.000	0.000
190	B	225	ALA	0	-0.006	0.000	33.735	-0.309	-0.309	0.000	0.000	0.000	0.000
191	B	226	ALA	0	-0.017	-0.023	33.544	-0.241	-0.241	0.000	0.000	0.000	0.000
192	B	227	GLU	-1	-0.828	-0.921	33.625	-8.446	-8.446	0.000	0.000	0.000	0.000
193	B	228	LEU	0	0.008	0.009	28.222	-0.338	-0.338	0.000	0.000	0.000	0.000
194	B	229	ALA	0	-0.007	-0.007	29.302	-0.358	-0.358	0.000	0.000	0.000	0.000
195	B	230	ALA	0	-0.014	-0.010	30.578	-0.178	-0.178	0.000	0.000	0.000	0.000
196	B	231	TYR	0	0.028	0.027	24.453	-0.164	-0.164	0.000	0.000	0.000	0.000
197	B	232	PHE	0	-0.061	-0.020	22.766	-0.480	-0.480	0.000	0.000	0.000	0.000
198	B	233	SER	0	0.010	-0.013	26.827	0.094	0.094	0.000	0.000	0.000	0.000
199	B	234	LYS	1	0.947	0.973	27.602	10.281	10.281	0.000	0.000	0.000	0.000
200	B	235	ALA	0	-0.010	-0.005	28.776	0.042	0.042	0.000	0.000	0.000	0.000
201	B	236	ARG	1	0.899	0.956	22.882	11.893	11.893	0.000	0.000	0.000	0.000
202	B	237	HIS	0	-0.029	-0.018	25.764	0.349	0.349	0.000	0.000	0.000	0.000
203	B	238	SER	0	-0.016	0.011	31.050	0.191	0.191	0.000	0.000	0.000	0.000
204	B	239	ASN	0	0.009	-0.015	34.591	-0.070	-0.070	0.000	0.000	0.000	0.000
205	B	240	LEU	0	-0.049	-0.021	37.759	0.037	0.037	0.000	0.000	0.000	0.000
206	B	241	VAL	0	0.046	0.038	34.180	0.059	0.059	0.000	0.000	0.000	0.000
207	B	242	GLN	0	0.000	-0.014	37.418	0.279	0.279	0.000	0.000	0.000	0.000
208	B	243	VAL	0	-0.025	0.008	35.663	-0.220	-0.220	0.000	0.000	0.000	0.000
209	B	244	ASP	-1	-0.813	-0.871	37.459	-7.361	-7.361	0.000	0.000	0.000	0.000
210	B	245	MET	0	0.000	0.014	37.855	-0.153	-0.153	0.000	0.000	0.000	0.000
211	B	246	ILE	0	-0.019	-0.021	39.350	0.251	0.251	0.000	0.000	0.000	0.000
212	B	247	GLU	-1	-0.820	-0.895	39.569	-7.023	-7.023	0.000	0.000	0.000	0.000
213	B	248	ALA	0	0.115	0.042	36.235	0.008	0.008	0.000	0.000	0.000	0.000
214	B	249	LYS	1	0.867	0.943	37.921	7.661	7.661	0.000	0.000	0.000	0.000
215	B	250	LYS	1	0.871	0.934	40.441	6.841	6.841	0.000	0.000	0.000	0.000
216	B	251	LEU	0	-0.010	0.015	35.226	0.086	0.086	0.000	0.000	0.000	0.000
217	B	252	HIS	0	-0.024	-0.015	38.990	-0.013	-0.013	0.000	0.000	0.000	0.000
218	B	253	LYS	1	0.910	0.939	29.988	9.556	9.556	0.000	0.000	0.000	0.000
219	B	254	PRO	0	-0.024	-0.005	36.079	0.105	0.105	0.000	0.000	0.000	0.000
220	B	255	THR	0	0.034	0.001	36.164	-0.237	-0.237	0.000	0.000	0.000	0.000
221	B	256	GLY	0	-0.002	0.003	34.004	0.073	0.073	0.000	0.000	0.000	0.000
222	B	257	GLY	0	-0.033	0.003	33.333	-0.138	-0.138	0.000	0.000	0.000	0.000
223	B	258	LYS	1	0.857	0.920	28.511	9.265	9.265	0.000	0.000	0.000	0.000
224	B	259	PRO	0	0.027	0.004	25.113	0.217	0.217	0.000	0.000	0.000	0.000
225	B	260	GLY	0	0.005	0.014	27.693	-0.182	-0.182	0.000	0.000	0.000	0.000
226	B	261	PHE	0	-0.045	-0.019	28.806	0.256	0.256	0.000	0.000	0.000	0.000
227	B	262	VAL	0	-0.005	-0.001	32.125	0.089	0.089	0.000	0.000	0.000	0.000
228	B	263	THR	0	-0.020	-0.012	35.187	0.135	0.135	0.000	0.000	0.000	0.000
229	B	264	TYR	0	-0.055	-0.079	37.055	0.000	0.000	0.000	0.000	0.000	0.000
230	B	265	ARG	1	0.964	0.979	41.481	6.532	6.532	0.000	0.000	0.000	0.000
231	B	266	GLY	0	0.001	0.007	44.777	0.030	0.030	0.000	0.000	0.000	0.000
232	B	267	GLN	0	0.002	0.023	41.565	0.064	0.064	0.000	0.000	0.000	0.000
233	B	268	LYS	1	0.954	0.964	43.567	6.628	6.628	0.000	0.000	0.000	0.000
234	B	269	THR	0	-0.049	-0.019	42.034	-0.142	-0.142	0.000	0.000	0.000	0.000
235	B	270	LEU	0	0.044	0.018	40.056	0.158	0.158	0.000	0.000	0.000	0.000
236	B	271	ARG	1	0.931	0.956	40.444	6.685	6.685	0.000	0.000	0.000	0.000
237	B	272	VAL	0	0.040	0.038	36.307	0.119	0.119	0.000	0.000	0.000	0.000
238	B	273	THR	0	0.006	-0.014	36.139	-0.008	-0.008	0.000	0.000	0.000	0.000
239	B	274	PRO	0	0.017	0.027	31.594	0.042	0.042	0.000	0.000	0.000	0.000
240	B	275	THR	0	0.035	0.024	32.166	0.021	0.021	0.000	0.000	0.000	0.000
241	B	276	GLU	-1	-0.914	-0.969	24.639	-11.458	-11.458	0.000	0.000	0.000	0.000
242	B	277	ASP	-1	-0.830	-0.928	27.987	-9.739	-9.739	0.000	0.000	0.000	0.000
243	B	278	LYS	1	0.788	0.899	30.217	8.251	8.251	0.000	0.000	0.000	0.000
244	B	279	ILE	0	-0.010	-0.003	26.321	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	280	LYS	1	0.915	0.952	23.027	11.541	11.541	0.000	0.000	0.000	0.000
246	B	281	SER	0	-0.078	-0.042	27.025	-0.032	-0.032	0.000	0.000	0.000	0.000
247	B	282	MET	0	0.029	0.036	29.533	0.181	0.181	0.000	0.000	0.000	0.000
248	B	283	LYS	1	0.848	0.932	21.150	12.410	12.410	0.000	0.000	0.000	0.000
249	B	284	ILE	0	-0.035	-0.005	22.636	-0.183	-0.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ARG)