FMO DATABASE

FMODB ID: G5KL1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3056544.006855
FMO2-HF: Nuclear repulsion	2957319.015362
FMO2-HF: Total energy	-99224.991493
FMO2-MP2: Total energy	-99518.92374

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.
171.597	178.094	3.118	-3.024	-6.592	-0.003

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 : 0.900 / q_NPA : 0.920

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	0.970	0.981	2.276	51.873	57.643	1.873	-2.743	-4.901	0.001
4	B	6	VAL	0	0.006	0.018	2.277	5.709	6.285	1.245	-0.250	-1.571	-0.004
5	B	7	ALA	0	0.087	0.041	4.402	3.585	3.736	0.000	-0.031	-0.120	0.000
6	B	8	GLN	0	0.053	0.019	6.479	-0.931	-0.931	0.000	0.000	0.000	0.000
7	B	9	GLN	0	-0.002	-0.001	5.544	2.237	2.237	0.000	0.000	0.000	0.000
8	B	10	ALA	0	0.027	0.016	8.400	2.292	2.292	0.000	0.000	0.000	0.000
9	B	11	ASN	0	0.019	0.006	10.367	1.929	1.929	0.000	0.000	0.000	0.000
10	B	12	GLU	-1	-0.964	-0.991	9.421	-24.482	-24.482	0.000	0.000	0.000	0.000
11	B	13	LEU	0	-0.026	-0.003	12.328	1.197	1.197	0.000	0.000	0.000	0.000
12	B	14	ILE	0	0.071	0.033	14.261	1.078	1.078	0.000	0.000	0.000	0.000
13	B	15	LYS	1	0.905	0.953	13.727	20.288	20.288	0.000	0.000	0.000	0.000
14	B	16	ARG	1	0.907	0.961	14.430	18.110	18.110	0.000	0.000	0.000	0.000
15	B	17	VAL	0	0.048	0.013	18.404	0.718	0.718	0.000	0.000	0.000	0.000
16	B	18	ALA	0	0.037	0.026	20.539	0.697	0.697	0.000	0.000	0.000	0.000
17	B	19	SER	0	0.015	0.002	21.809	0.368	0.368	0.000	0.000	0.000	0.000
18	B	20	GLU	-1	-0.830	-0.888	22.506	-11.437	-11.437	0.000	0.000	0.000	0.000
19	B	21	LEU	0	0.005	0.018	24.542	0.580	0.580	0.000	0.000	0.000	0.000
20	B	22	GLU	-1	-0.873	-0.918	26.334	-10.556	-10.556	0.000	0.000	0.000	0.000
21	B	23	LYS	1	0.806	0.880	25.098	11.933	11.933	0.000	0.000	0.000	0.000
22	B	24	ASN	0	-0.015	-0.041	27.869	0.656	0.656	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.916	0.950	28.195	10.381	10.381	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.854	0.910	29.786	10.289	10.289	0.000	0.000	0.000	0.000
25	B	27	LYS	1	0.878	0.937	32.747	9.236	9.236	0.000	0.000	0.000	0.000
26	B	28	LEU	0	-0.003	0.001	34.899	0.193	0.193	0.000	0.000	0.000	0.000
27	B	29	ILE	0	0.035	0.024	36.839	0.196	0.196	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.935	0.966	37.725	8.140	8.140	0.000	0.000	0.000	0.000
29	B	31	GLN	0	0.072	0.046	37.572	0.027	0.027	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.851	-0.946	40.878	-7.290	-7.290	0.000	0.000	0.000	0.000
31	B	33	GLN	0	-0.107	-0.053	42.617	0.074	0.074	0.000	0.000	0.000	0.000
32	B	34	GLU	-1	-0.912	-0.961	42.739	-7.035	-7.035	0.000	0.000	0.000	0.000
33	B	35	LEU	0	-0.031	-0.019	45.104	0.165	0.165	0.000	0.000	0.000	0.000
34	B	36	ALA	0	-0.031	-0.013	46.981	0.159	0.159	0.000	0.000	0.000	0.000
35	B	37	ASP	-1	-0.895	-0.922	47.884	-6.338	-6.338	0.000	0.000	0.000	0.000
36	B	38	THR	0	-0.095	-0.050	49.006	0.066	0.066	0.000	0.000	0.000	0.000
37	B	39	GLU	-1	-0.851	-0.915	51.505	-5.498	-5.498	0.000	0.000	0.000	0.000
38	B	40	THR	0	0.014	0.000	55.103	-0.027	-0.027	0.000	0.000	0.000	0.000
39	B	41	ALA	0	-0.032	-0.015	56.357	0.092	0.092	0.000	0.000	0.000	0.000
40	B	42	GLU	-1	-0.721	-0.882	58.032	-4.942	-4.942	0.000	0.000	0.000	0.000
41	B	43	LEU	0	0.057	0.076	61.156	0.070	0.070	0.000	0.000	0.000	0.000
42	B	44	VAL	0	-0.035	-0.038	63.062	0.071	0.071	0.000	0.000	0.000	0.000
43	B	45	ARG	1	0.798	0.910	64.570	4.886	4.886	0.000	0.000	0.000	0.000
44	B	46	GLN	0	-0.058	-0.032	64.367	0.066	0.066	0.000	0.000	0.000	0.000
45	B	47	LYS	1	0.815	0.883	67.312	4.572	4.572	0.000	0.000	0.000	0.000
46	B	48	GLY	0	0.032	0.050	68.941	0.002	0.002	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.911	-0.935	70.698	-4.333	-4.333	0.000	0.000	0.000	0.000
48	B	50	ILE	0	0.004	0.001	72.981	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	51	LEU	0	-0.003	-0.012	75.835	0.066	0.066	0.000	0.000	0.000	0.000
50	B	52	THR	0	0.019	0.005	77.200	-0.022	-0.022	0.000	0.000	0.000	0.000
51	B	53	THR	0	-0.023	0.015	77.074	0.008	0.008	0.000	0.000	0.000	0.000
52	B	87	SER	0	-0.004	-0.026	72.806	-0.013	-0.013	0.000	0.000	0.000	0.000
53	B	88	GLN	0	0.068	0.037	72.836	-0.047	-0.047	0.000	0.000	0.000	0.000
54	B	89	ASN	0	-0.002	0.017	69.000	0.003	0.003	0.000	0.000	0.000	0.000
55	B	90	ALA	0	0.031	0.001	68.725	-0.053	-0.053	0.000	0.000	0.000	0.000
56	B	91	GLN	0	0.098	0.024	66.147	-0.072	-0.072	0.000	0.000	0.000	0.000
57	B	92	ARG	1	0.913	0.958	62.896	4.845	4.845	0.000	0.000	0.000	0.000
58	B	93	TYR	0	0.051	0.005	62.314	-0.076	-0.076	0.000	0.000	0.000	0.000
59	B	94	PHE	0	0.076	0.023	62.378	-0.092	-0.092	0.000	0.000	0.000	0.000
60	B	95	LYS	1	0.932	0.957	60.376	4.929	4.929	0.000	0.000	0.000	0.000
61	B	96	LYS	1	0.844	0.903	57.065	5.390	5.390	0.000	0.000	0.000	0.000
62	B	97	TYR	0	0.034	0.037	57.635	-0.103	-0.103	0.000	0.000	0.000	0.000
63	B	98	GLN	0	-0.020	-0.011	55.911	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	99	LYS	1	0.917	0.950	52.883	5.731	5.731	0.000	0.000	0.000	0.000
65	B	100	LEU	0	0.033	0.015	53.040	-0.115	-0.115	0.000	0.000	0.000	0.000
66	B	101	LYS	1	0.916	0.966	52.810	5.494	5.494	0.000	0.000	0.000	0.000
67	B	102	GLU	-1	-0.860	-0.932	51.334	-5.924	-5.924	0.000	0.000	0.000	0.000
68	B	103	ALA	0	-0.024	-0.002	48.829	-0.143	-0.143	0.000	0.000	0.000	0.000
69	B	104	VAL	0	0.083	0.045	47.764	-0.154	-0.154	0.000	0.000	0.000	0.000
70	B	105	LYS	1	0.948	0.991	47.358	6.273	6.273	0.000	0.000	0.000	0.000
71	B	106	HIS	0	-0.009	-0.009	42.127	-0.084	-0.084	0.000	0.000	0.000	0.000
72	B	107	LEU	0	0.041	0.025	42.396	-0.185	-0.185	0.000	0.000	0.000	0.000
73	B	108	THR	0	-0.003	-0.021	42.854	-0.136	-0.136	0.000	0.000	0.000	0.000
74	B	109	ASN	0	-0.052	-0.029	42.360	-0.059	-0.059	0.000	0.000	0.000	0.000
75	B	110	LEU	0	-0.049	-0.018	38.762	-0.225	-0.225	0.000	0.000	0.000	0.000
76	B	111	ILE	0	-0.013	0.005	38.079	-0.262	-0.262	0.000	0.000	0.000	0.000
77	B	112	GLU	-1	-0.836	-0.926	38.145	-7.597	-7.597	0.000	0.000	0.000	0.000
78	B	113	GLU	-1	-0.802	-0.872	33.796	-8.955	-8.955	0.000	0.000	0.000	0.000
79	B	114	THR	0	-0.044	-0.027	33.576	-0.416	-0.416	0.000	0.000	0.000	0.000
80	B	115	LYS	1	0.876	0.946	33.171	7.137	7.137	0.000	0.000	0.000	0.000
81	B	116	SER	0	-0.012	-0.004	33.537	-0.312	-0.312	0.000	0.000	0.000	0.000
82	B	117	THR	0	-0.019	-0.023	28.776	-0.335	-0.335	0.000	0.000	0.000	0.000
83	B	118	ILE	0	-0.036	-0.007	28.798	-0.406	-0.406	0.000	0.000	0.000	0.000
84	B	119	VAL	0	0.039	0.018	29.123	-0.286	-0.286	0.000	0.000	0.000	0.000
85	B	120	TYR	0	-0.052	-0.044	23.086	-0.253	-0.253	0.000	0.000	0.000	0.000
86	B	121	LEU	0	0.025	0.010	23.674	-0.414	-0.414	0.000	0.000	0.000	0.000
87	B	122	GLU	-1	-0.849	-0.907	24.419	-10.052	-10.052	0.000	0.000	0.000	0.000
88	B	123	SER	0	-0.051	-0.035	25.594	-0.250	-0.250	0.000	0.000	0.000	0.000
89	B	124	VAL	0	0.008	0.002	20.044	-0.333	-0.333	0.000	0.000	0.000	0.000
90	B	125	ASP	-1	-0.875	-0.932	20.801	-12.607	-12.607	0.000	0.000	0.000	0.000
91	B	126	THR	0	-0.037	-0.025	21.521	-0.195	-0.195	0.000	0.000	0.000	0.000
92	B	127	MET	0	-0.036	-0.009	20.535	-0.224	-0.224	0.000	0.000	0.000	0.000
93	B	128	LEU	0	-0.027	-0.026	15.208	-0.605	-0.605	0.000	0.000	0.000	0.000
94	B	129	GLY	0	-0.034	-0.004	17.362	-0.699	-0.699	0.000	0.000	0.000	0.000
95	B	130	GLN	0	-0.061	-0.034	19.756	0.314	0.314	0.000	0.000	0.000	0.000
96	B	131	ALA	0	-0.016	0.019	15.988	0.177	0.177	0.000	0.000	0.000	0.000
97	B	132	SER	0	-0.014	-0.041	13.556	-0.970	-0.970	0.000	0.000	0.000	0.000
98	B	133	LEU	0	0.017	-0.032	7.803	-0.290	-0.290	0.000	0.000	0.000	0.000
99	B	134	ALA	0	0.016	0.014	10.617	-0.471	-0.471	0.000	0.000	0.000	0.000
100	B	135	GLU	-1	-0.771	-0.850	11.670	-14.475	-14.475	0.000	0.000	0.000	0.000
101	B	136	ILE	0	0.008	0.002	11.293	0.329	0.329	0.000	0.000	0.000	0.000
102	B	137	ASP	-1	-0.904	-0.949	8.739	-24.634	-24.634	0.000	0.000	0.000	0.000
103	B	138	GLU	-1	-0.804	-0.895	11.782	-13.423	-13.423	0.000	0.000	0.000	0.000
104	B	139	ILE	0	0.045	0.017	15.492	0.651	0.651	0.000	0.000	0.000	0.000
105	B	140	ARG	1	0.927	0.971	10.841	22.633	22.633	0.000	0.000	0.000	0.000
106	B	141	GLU	-1	-0.808	-0.905	14.384	-16.478	-16.478	0.000	0.000	0.000	0.000
107	B	142	GLU	-1	-0.757	-0.846	16.834	-11.748	-11.748	0.000	0.000	0.000	0.000
108	B	143	LEU	0	0.001	-0.003	16.913	0.421	0.421	0.000	0.000	0.000	0.000
109	B	144	ILE	0	-0.086	-0.043	14.309	0.190	0.190	0.000	0.000	0.000	0.000
110	B	145	GLU	-1	-0.882	-0.899	18.930	-11.369	-11.369	0.000	0.000	0.000	0.000
111	B	146	THR	0	-0.017	-0.021	22.185	0.370	0.370	0.000	0.000	0.000	0.000
112	B	147	GLY	0	-0.012	0.009	22.459	0.371	0.371	0.000	0.000	0.000	0.000
113	B	148	TYR	0	-0.010	-0.009	20.732	0.034	0.034	0.000	0.000	0.000	0.000
114	B	149	LEU	0	-0.072	-0.035	14.593	-0.823	-0.823	0.000	0.000	0.000	0.000
115	B	150	LYS	1	0.965	0.990	16.953	13.403	13.403	0.000	0.000	0.000	0.000
116	B	151	ARG	1	0.841	0.923	13.033	16.457	16.457	0.000	0.000	0.000	0.000
117	B	152	ARG	1	0.837	0.883	7.668	26.813	26.813	0.000	0.000	0.000	0.000
118	B	153	HIS	0	0.016	-0.006	12.745	-0.802	-0.802	0.000	0.000	0.000	0.000
119	B	154	ARG	1	0.927	0.957	10.483	21.918	21.918	0.000	0.000	0.000	0.000
120	B	155	GLU	-1	-0.767	-0.843	8.646	-25.719	-25.719	0.000	0.000	0.000	0.000
121	B	156	LYS	1	0.949	0.963	9.119	20.885	20.885	0.000	0.000	0.000	0.000
122	B	157	ILE	0	0.002	-0.008	10.956	-0.050	-0.050	0.000	0.000	0.000	0.000
123	B	158	HIS	0	-0.031	0.005	8.221	1.055	1.055	0.000	0.000	0.000	0.000
124	B	159	LYS	1	0.956	0.971	13.359	14.695	14.695	0.000	0.000	0.000	0.000
125	B	160	ARG	1	0.832	0.897	16.351	12.652	12.652	0.000	0.000	0.000	0.000
126	B	161	GLN	0	-0.042	-0.025	16.192	0.757	0.757	0.000	0.000	0.000	0.000
127	B	162	LYS	1	0.812	0.884	19.685	11.401	11.401	0.000	0.000	0.000	0.000
128	B	163	PRO	0	0.021	0.007	22.174	-0.333	-0.333	0.000	0.000	0.000	0.000
129	B	164	GLU	-1	-0.790	-0.841	21.063	-12.363	-12.363	0.000	0.000	0.000	0.000
130	B	165	ARG	1	0.944	0.965	23.626	10.120	10.120	0.000	0.000	0.000	0.000
131	B	166	TYR	0	-0.026	-0.052	23.474	-0.271	-0.271	0.000	0.000	0.000	0.000
132	B	167	LEU	0	-0.029	-0.005	28.488	0.191	0.191	0.000	0.000	0.000	0.000
133	B	168	ALA	0	0.016	0.008	31.486	-0.055	-0.055	0.000	0.000	0.000	0.000
134	B	169	THR	0	0.039	-0.017	34.412	-0.033	-0.033	0.000	0.000	0.000	0.000
135	B	170	ASP	-1	-0.796	-0.879	36.590	-7.298	-7.298	0.000	0.000	0.000	0.000
136	B	171	GLY	0	-0.001	0.008	35.544	0.147	0.147	0.000	0.000	0.000	0.000
137	B	172	LYS	1	0.774	0.867	36.490	7.046	7.046	0.000	0.000	0.000	0.000
138	B	173	THR	0	-0.028	-0.013	36.001	-0.047	-0.047	0.000	0.000	0.000	0.000
139	B	174	ILE	0	-0.014	-0.004	30.280	-0.225	-0.225	0.000	0.000	0.000	0.000
140	B	175	ILE	0	-0.003	-0.005	31.124	0.173	0.173	0.000	0.000	0.000	0.000
141	B	176	LEU	0	-0.006	-0.002	27.937	-0.366	-0.366	0.000	0.000	0.000	0.000
142	B	177	VAL	0	0.036	0.011	25.635	0.249	0.249	0.000	0.000	0.000	0.000
143	B	178	GLY	0	-0.012	0.005	24.953	-0.389	-0.389	0.000	0.000	0.000	0.000
144	B	179	LYS	1	0.855	0.916	20.039	12.851	12.851	0.000	0.000	0.000	0.000
145	B	180	ASN	0	-0.031	-0.020	18.976	-0.086	-0.086	0.000	0.000	0.000	0.000
146	B	181	ASN	0	0.033	-0.016	21.796	0.715	0.715	0.000	0.000	0.000	0.000
147	B	182	LEU	0	-0.010	0.009	20.411	0.439	0.439	0.000	0.000	0.000	0.000
148	B	183	GLN	0	0.003	-0.008	19.842	0.750	0.750	0.000	0.000	0.000	0.000
149	B	184	ASN	0	-0.004	0.000	24.582	0.453	0.453	0.000	0.000	0.000	0.000
150	B	185	ASP	-1	-0.740	-0.857	27.300	-9.354	-9.354	0.000	0.000	0.000	0.000
151	B	186	GLU	-1	-0.859	-0.908	25.735	-10.342	-10.342	0.000	0.000	0.000	0.000
152	B	187	LEU	0	0.017	-0.001	28.255	0.296	0.296	0.000	0.000	0.000	0.000
153	B	188	THR	0	-0.011	-0.024	29.845	0.341	0.341	0.000	0.000	0.000	0.000
154	B	189	PHE	0	-0.048	-0.029	32.252	0.284	0.284	0.000	0.000	0.000	0.000
155	B	190	LYS	1	0.869	0.942	29.705	9.368	9.368	0.000	0.000	0.000	0.000
156	B	191	MET	0	-0.074	-0.038	28.263	0.031	0.031	0.000	0.000	0.000	0.000
157	B	192	ALA	0	0.018	0.043	32.567	0.172	0.172	0.000	0.000	0.000	0.000
158	B	193	LYS	1	0.825	0.880	35.384	7.941	7.941	0.000	0.000	0.000	0.000
159	B	194	LYS	1	0.942	0.952	38.795	6.296	6.296	0.000	0.000	0.000	0.000
160	B	195	GLY	0	-0.022	-0.015	42.205	0.039	0.039	0.000	0.000	0.000	0.000
161	B	196	GLU	-1	-0.763	-0.857	36.956	-7.850	-7.850	0.000	0.000	0.000	0.000
162	B	197	LEU	0	0.002	-0.002	39.353	-0.032	-0.032	0.000	0.000	0.000	0.000
163	B	198	TRP	0	-0.005	-0.020	32.833	-0.149	-0.149	0.000	0.000	0.000	0.000
164	B	199	PHE	0	0.027	-0.016	34.535	0.224	0.224	0.000	0.000	0.000	0.000
165	B	200	HIS	1	0.842	0.916	30.141	8.752	8.752	0.000	0.000	0.000	0.000
166	B	201	ALA	0	0.033	0.027	32.574	0.270	0.270	0.000	0.000	0.000	0.000
167	B	202	LYS	1	0.790	0.873	34.381	7.328	7.328	0.000	0.000	0.000	0.000
168	B	203	ASP	-1	-0.882	-0.934	36.651	-7.531	-7.531	0.000	0.000	0.000	0.000
169	B	204	ILE	0	0.017	0.025	32.201	-0.098	-0.098	0.000	0.000	0.000	0.000
170	B	205	PRO	0	-0.016	-0.011	27.613	-0.019	-0.019	0.000	0.000	0.000	0.000
171	B	206	GLY	0	0.055	-0.003	27.406	-0.074	-0.074	0.000	0.000	0.000	0.000
172	B	207	SER	0	-0.012	-0.004	25.045	0.014	0.014	0.000	0.000	0.000	0.000
173	B	208	HIS	0	-0.073	-0.007	27.519	0.405	0.405	0.000	0.000	0.000	0.000
174	B	209	VAL	0	0.003	0.009	29.106	-0.287	-0.287	0.000	0.000	0.000	0.000
175	B	210	VAL	0	-0.019	-0.007	31.517	0.292	0.292	0.000	0.000	0.000	0.000
176	B	211	ILE	0	0.001	0.009	33.038	-0.168	-0.168	0.000	0.000	0.000	0.000
177	B	212	THR	0	-0.070	-0.038	33.380	0.013	0.013	0.000	0.000	0.000	0.000
178	B	213	ASP	-1	-0.878	-0.934	35.627	-7.777	-7.777	0.000	0.000	0.000	0.000
179	B	214	ASN	0	-0.008	-0.015	38.665	0.271	0.271	0.000	0.000	0.000	0.000
180	B	215	LEU	0	-0.021	-0.030	40.818	-0.064	-0.064	0.000	0.000	0.000	0.000
181	B	216	ASP	-1	-0.958	-0.960	43.335	-6.197	-6.197	0.000	0.000	0.000	0.000
182	B	217	PRO	0	-0.021	0.011	40.795	0.024	0.024	0.000	0.000	0.000	0.000
183	B	218	SER	0	0.045	-0.004	42.988	0.043	0.043	0.000	0.000	0.000	0.000
184	B	219	ASP	-1	-0.808	-0.910	42.648	-6.589	-6.589	0.000	0.000	0.000	0.000
185	B	220	GLU	-1	-0.848	-0.888	40.997	-6.767	-6.767	0.000	0.000	0.000	0.000
186	B	221	VAL	0	0.008	0.004	37.471	-0.219	-0.219	0.000	0.000	0.000	0.000
187	B	222	LYS	1	0.787	0.879	37.712	6.400	6.400	0.000	0.000	0.000	0.000
188	B	223	THR	0	-0.004	-0.014	38.118	-0.161	-0.161	0.000	0.000	0.000	0.000
189	B	224	ASP	-1	-0.747	-0.842	34.546	-8.135	-8.135	0.000	0.000	0.000	0.000
190	B	225	ALA	0	-0.007	0.000	33.684	-0.296	-0.296	0.000	0.000	0.000	0.000
191	B	226	ALA	0	-0.021	-0.024	33.607	-0.233	-0.233	0.000	0.000	0.000	0.000
192	B	227	GLU	-1	-0.809	-0.906	33.321	-8.320	-8.320	0.000	0.000	0.000	0.000
193	B	228	LEU	0	0.003	0.008	28.040	-0.319	-0.319	0.000	0.000	0.000	0.000
194	B	229	ALA	0	-0.011	-0.012	29.384	-0.334	-0.334	0.000	0.000	0.000	0.000
195	B	230	ALA	0	-0.017	-0.011	30.597	-0.169	-0.169	0.000	0.000	0.000	0.000
196	B	231	TYR	0	-0.015	-0.011	24.534	-0.273	-0.273	0.000	0.000	0.000	0.000
197	B	232	PHE	0	-0.072	-0.020	22.365	-0.449	-0.449	0.000	0.000	0.000	0.000
198	B	233	SER	0	0.014	-0.012	26.850	0.109	0.109	0.000	0.000	0.000	0.000
199	B	234	LYS	1	0.862	0.916	25.996	10.642	10.642	0.000	0.000	0.000	0.000
200	B	235	ALA	0	-0.019	0.000	28.841	0.037	0.037	0.000	0.000	0.000	0.000
201	B	236	ARG	1	0.879	0.956	22.965	11.632	11.632	0.000	0.000	0.000	0.000
202	B	237	HIS	0	-0.020	-0.015	25.828	0.363	0.363	0.000	0.000	0.000	0.000
203	B	238	SER	0	-0.013	0.007	31.150	0.180	0.180	0.000	0.000	0.000	0.000
204	B	239	ASN	0	-0.012	-0.020	34.688	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	240	LEU	0	-0.049	-0.027	37.846	0.034	0.034	0.000	0.000	0.000	0.000
206	B	241	VAL	0	0.051	0.044	34.190	0.065	0.065	0.000	0.000	0.000	0.000
207	B	242	GLN	0	0.042	0.009	37.472	0.267	0.267	0.000	0.000	0.000	0.000
208	B	243	VAL	0	-0.033	0.005	35.662	-0.206	-0.206	0.000	0.000	0.000	0.000
209	B	244	ASP	-1	-0.768	-0.874	37.479	-7.232	-7.232	0.000	0.000	0.000	0.000
210	B	245	MET	0	0.012	0.019	38.001	-0.169	-0.169	0.000	0.000	0.000	0.000
211	B	246	ILE	0	-0.014	-0.020	39.672	0.237	0.237	0.000	0.000	0.000	0.000
212	B	247	GLU	-1	-0.758	-0.842	39.896	-6.879	-6.879	0.000	0.000	0.000	0.000
213	B	248	ALA	0	0.112	0.041	36.685	0.006	0.006	0.000	0.000	0.000	0.000
214	B	249	LYS	1	0.843	0.932	37.404	7.658	7.658	0.000	0.000	0.000	0.000
215	B	250	LYS	1	0.810	0.885	40.821	6.693	6.693	0.000	0.000	0.000	0.000
216	B	251	LEU	0	-0.028	0.005	35.515	0.068	0.068	0.000	0.000	0.000	0.000
217	B	252	HIS	0	-0.019	-0.014	39.172	-0.032	-0.032	0.000	0.000	0.000	0.000
218	B	253	LYS	1	0.869	0.926	30.218	9.279	9.279	0.000	0.000	0.000	0.000
219	B	254	PRO	0	-0.020	-0.003	36.211	0.089	0.089	0.000	0.000	0.000	0.000
220	B	255	THR	0	0.032	-0.002	36.368	-0.224	-0.224	0.000	0.000	0.000	0.000
221	B	256	GLY	0	0.003	0.005	34.446	0.068	0.068	0.000	0.000	0.000	0.000
222	B	257	GLY	0	-0.026	0.007	33.630	-0.134	-0.134	0.000	0.000	0.000	0.000
223	B	258	LYS	1	0.810	0.880	28.556	9.069	9.069	0.000	0.000	0.000	0.000
224	B	259	PRO	0	0.012	-0.004	25.408	0.208	0.208	0.000	0.000	0.000	0.000
225	B	260	GLY	0	0.008	0.013	27.643	-0.176	-0.176	0.000	0.000	0.000	0.000
226	B	261	PHE	0	-0.044	-0.013	28.838	0.230	0.230	0.000	0.000	0.000	0.000
227	B	262	VAL	0	-0.008	-0.006	32.082	0.085	0.085	0.000	0.000	0.000	0.000
228	B	263	THR	0	-0.040	-0.022	35.222	0.121	0.121	0.000	0.000	0.000	0.000
229	B	264	TYR	0	-0.006	-0.020	36.721	-0.003	-0.003	0.000	0.000	0.000	0.000
230	B	265	ARG	1	0.959	0.974	41.554	6.438	6.438	0.000	0.000	0.000	0.000
231	B	266	GLY	0	0.014	0.013	44.823	0.026	0.026	0.000	0.000	0.000	0.000
232	B	267	GLN	0	-0.065	-0.015	41.289	0.129	0.129	0.000	0.000	0.000	0.000
233	B	268	LYS	1	0.964	0.975	43.738	6.509	6.509	0.000	0.000	0.000	0.000
234	B	269	THR	0	-0.005	0.000	42.082	-0.134	-0.134	0.000	0.000	0.000	0.000
235	B	270	LEU	0	0.012	0.006	40.320	0.153	0.153	0.000	0.000	0.000	0.000
236	B	271	ARG	1	0.904	0.937	40.472	6.605	6.605	0.000	0.000	0.000	0.000
237	B	272	VAL	0	0.035	0.032	36.173	0.106	0.106	0.000	0.000	0.000	0.000
238	B	273	THR	0	0.017	-0.005	36.110	-0.021	-0.021	0.000	0.000	0.000	0.000
239	B	274	PRO	0	0.019	0.025	31.495	0.044	0.044	0.000	0.000	0.000	0.000
240	B	275	THR	0	0.012	0.011	32.082	0.036	0.036	0.000	0.000	0.000	0.000
241	B	276	GLU	-1	-0.815	-0.895	24.707	-11.493	-11.493	0.000	0.000	0.000	0.000
242	B	277	ASP	-1	-0.855	-0.933	27.916	-9.667	-9.667	0.000	0.000	0.000	0.000
243	B	278	LYS	1	0.819	0.890	30.180	8.098	8.098	0.000	0.000	0.000	0.000
244	B	279	ILE	0	-0.006	-0.003	26.175	0.002	0.002	0.000	0.000	0.000	0.000
245	B	280	LYS	1	0.868	0.917	23.299	11.222	11.222	0.000	0.000	0.000	0.000
246	B	281	SER	0	-0.072	-0.034	26.911	-0.026	-0.026	0.000	0.000	0.000	0.000
247	B	282	MET	0	0.020	0.033	29.356	0.175	0.175	0.000	0.000	0.000	0.000
248	B	283	LYS	1	0.794	0.900	21.665	11.711	11.711	0.000	0.000	0.000	0.000
249	B	284	ILE	0	-0.014	0.010	22.369	-0.163	-0.163	0.000	0.000	0.000	0.000

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