FMO DATABASE

FMODB ID: 946Z2

Calculation Name: 3HV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HV1

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M4P7

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3499330.829373
FMO2-HF: Nuclear repulsion	3395865.035242
FMO2-HF: Total energy	-103465.79413
FMO2-MP2: Total energy	-103771.493352

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:27:ARG)

Summations of interaction energy for fragment #1(A:27: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.
-172.145	-164.226	15.387	-11.606	-11.698	-0.114

Interaction energy analysis for fragmet #1(A:27:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.921

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	29	HIS	0	0.061	0.029	3.101	-7.523	-4.797	0.088	-1.378	-1.436	-0.002
4	A	30	PHE	0	0.017	-0.003	5.811	0.771	0.771	0.000	0.000	0.000	0.000
5	A	31	ALA	0	-0.022	0.007	2.463	1.518	2.064	0.738	-0.325	-0.960	0.000
6	A	32	THR	0	0.084	0.040	4.552	-0.671	-0.527	-0.001	-0.018	-0.124	0.000
7	A	33	GLN	0	-0.033	-0.019	6.705	2.623	2.623	0.000	0.000	0.000	0.000
8	A	34	LYS	1	0.869	0.938	7.897	30.183	30.183	0.000	0.000	0.000	0.000
9	A	35	ASP	-1	-0.776	-0.866	8.690	-26.769	-26.769	0.000	0.000	0.000	0.000
10	A	36	GLN	0	-0.006	-0.021	3.028	1.438	2.486	0.074	-0.325	-0.797	0.001
11	A	37	TRP	0	0.065	0.040	7.649	-2.886	-2.886	0.000	0.000	0.000	0.000
12	A	38	GLN	0	-0.018	-0.022	9.471	0.201	0.201	0.000	0.000	0.000	0.000
13	A	39	THR	0	-0.036	-0.008	3.431	2.614	3.111	0.019	-0.106	-0.410	0.000
14	A	40	TYR	0	0.031	0.025	3.923	-1.735	-1.410	0.000	-0.032	-0.292	0.000
15	A	41	THR	0	0.027	0.007	6.215	1.780	1.780	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.880	0.955	7.756	28.000	28.000	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.921	-0.978	1.710	-113.263	-113.077	14.457	-8.346	-6.298	-0.105
18	A	44	LYS	1	0.939	0.978	6.030	23.513	23.513	0.000	0.000	0.000	0.000
19	A	45	LYS	1	0.911	0.948	4.501	37.796	37.881	-0.001	-0.004	-0.080	0.000
20	A	46	ILE	0	-0.039	-0.011	4.212	-7.074	-6.931	-0.001	-0.018	-0.124	0.000
21	A	47	LYS	1	0.868	0.945	4.578	41.831	41.935	-0.001	-0.001	-0.101	0.000
22	A	48	ILE	0	-0.040	-0.010	6.183	0.094	0.094	0.000	0.000	0.000	0.000
23	A	49	GLY	0	0.027	0.021	9.381	0.675	0.675	0.000	0.000	0.000	0.000
24	A	50	PHE	0	-0.078	-0.041	11.465	0.949	0.949	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.747	-0.850	15.207	-14.699	-14.699	0.000	0.000	0.000	0.000
26	A	52	ALA	0	0.015	-0.009	18.511	0.376	0.376	0.000	0.000	0.000	0.000
27	A	53	THR	0	-0.054	-0.047	19.828	0.730	0.730	0.000	0.000	0.000	0.000
28	A	54	PHE	0	0.000	0.005	21.455	0.697	0.697	0.000	0.000	0.000	0.000
29	A	55	VAL	0	-0.029	0.019	23.096	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	56	PRO	0	-0.022	-0.023	25.569	0.187	0.187	0.000	0.000	0.000	0.000
31	A	57	MET	0	-0.026	-0.002	21.185	0.033	0.033	0.000	0.000	0.000	0.000
32	A	58	GLY	0	-0.006	-0.025	19.050	-0.632	-0.632	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.057	-0.032	20.064	0.117	0.117	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.879	-0.947	20.594	-15.025	-15.025	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.844	-0.920	22.035	-10.600	-10.600	0.000	0.000	0.000	0.000
36	A	62	LYS	1	0.932	0.965	25.259	10.720	10.720	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.958	-0.977	25.077	-12.309	-12.309	0.000	0.000	0.000	0.000
38	A	64	GLY	0	0.024	0.021	23.222	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	65	SER	0	-0.096	-0.051	20.613	-0.859	-0.859	0.000	0.000	0.000	0.000
40	A	66	TYR	0	-0.015	-0.008	14.936	-0.365	-0.365	0.000	0.000	0.000	0.000
41	A	67	ILE	0	-0.016	-0.012	19.393	-0.203	-0.203	0.000	0.000	0.000	0.000
42	A	68	GLY	0	0.084	0.021	21.247	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	69	PHE	0	0.006	0.003	21.392	-0.362	-0.362	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.729	-0.872	17.763	-15.642	-15.642	0.000	0.000	0.000	0.000
45	A	71	ILE	0	-0.001	0.018	16.377	-0.842	-0.842	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.806	-0.870	17.164	-14.196	-14.196	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.050	-0.024	19.095	-0.289	-0.289	0.000	0.000	0.000	0.000
48	A	74	ALA	0	0.037	0.005	13.752	-0.292	-0.292	0.000	0.000	0.000	0.000
49	A	75	ASN	0	0.018	0.011	14.339	-2.202	-2.202	0.000	0.000	0.000	0.000
50	A	76	ALA	0	-0.020	-0.004	15.466	-0.229	-0.229	0.000	0.000	0.000	0.000
51	A	77	VAL	0	-0.007	-0.008	14.678	0.218	0.218	0.000	0.000	0.000	0.000
52	A	78	PHE	0	-0.005	-0.017	11.068	-0.551	-0.551	0.000	0.000	0.000	0.000
53	A	79	LYS	1	0.996	1.013	13.468	14.414	14.414	0.000	0.000	0.000	0.000
54	A	80	LEU	0	-0.075	-0.029	15.759	0.522	0.522	0.000	0.000	0.000	0.000
55	A	81	TYR	0	-0.082	-0.069	13.058	0.774	0.774	0.000	0.000	0.000	0.000
56	A	82	GLY	0	-0.039	-0.002	13.482	-0.763	-0.763	0.000	0.000	0.000	0.000
57	A	83	ILE	0	-0.110	-0.055	7.801	-1.379	-1.379	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.898	-0.937	9.437	-22.493	-22.493	0.000	0.000	0.000	0.000
59	A	85	VAL	0	-0.030	-0.034	8.153	-3.901	-3.901	0.000	0.000	0.000	0.000
60	A	86	GLU	-1	-0.918	-0.940	6.862	-31.578	-31.578	0.000	0.000	0.000	0.000
61	A	87	TRP	0	0.017	-0.012	8.812	-1.805	-1.805	0.000	0.000	0.000	0.000
62	A	88	GLN	0	0.002	0.000	9.467	-1.870	-1.870	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.064	0.043	11.521	0.212	0.212	0.000	0.000	0.000	0.000
64	A	90	ILE	0	-0.045	-0.032	11.830	-0.955	-0.955	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.857	-0.919	14.934	-14.392	-14.392	0.000	0.000	0.000	0.000
66	A	92	TRP	0	0.084	0.010	15.581	-1.205	-1.205	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.870	-0.926	18.183	-13.870	-13.870	0.000	0.000	0.000	0.000
68	A	94	MET	0	-0.052	-0.026	14.945	0.088	0.088	0.000	0.000	0.000	0.000
69	A	95	LYS	1	0.800	0.914	13.956	14.578	14.578	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.727	-0.861	13.062	-18.426	-18.426	0.000	0.000	0.000	0.000
71	A	97	THR	0	-0.041	-0.026	13.385	-0.973	-0.973	0.000	0.000	0.000	0.000
72	A	98	GLU	-1	-0.801	-0.883	10.372	-27.422	-27.422	0.000	0.000	0.000	0.000
73	A	99	LEU	0	-0.042	-0.007	8.647	-3.301	-3.301	0.000	0.000	0.000	0.000
74	A	100	LYS	1	0.843	0.905	8.784	15.948	15.948	0.000	0.000	0.000	0.000
75	A	101	ASN	0	-0.017	-0.013	9.355	0.171	0.171	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.056	-0.016	5.352	-1.622	-1.622	0.000	0.000	0.000	0.000
77	A	103	THR	0	-0.089	-0.055	4.269	-9.719	-9.559	-0.001	-0.022	-0.137	0.000
78	A	104	ILE	0	-0.037	-0.016	5.899	-0.826	-0.826	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.823	-0.900	3.350	-73.480	-71.586	0.017	-1.031	-0.880	-0.008
80	A	106	LEU	0	-0.048	-0.036	6.172	3.481	3.481	0.000	0.000	0.000	0.000
81	A	107	ILE	0	-0.005	0.023	9.821	-0.486	-0.486	0.000	0.000	0.000	0.000
82	A	108	TRP	0	-0.039	-0.040	12.967	0.398	0.398	0.000	0.000	0.000	0.000
83	A	109	ASN	0	0.023	0.001	15.072	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.036	0.038	18.063	0.428	0.428	0.000	0.000	0.000	0.000
85	A	111	TYR	0	-0.084	-0.054	16.563	0.176	0.176	0.000	0.000	0.000	0.000
86	A	112	SER	0	0.091	0.034	19.744	0.213	0.213	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.028	-0.003	21.449	-0.350	-0.350	0.000	0.000	0.000	0.000
88	A	114	THR	0	0.094	0.038	22.828	0.325	0.325	0.000	0.000	0.000	0.000
89	A	115	ASP	-1	-0.835	-0.916	23.331	-11.887	-11.887	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.938	-0.960	22.620	-13.027	-13.027	0.000	0.000	0.000	0.000
91	A	117	ARG	1	0.929	0.959	19.363	13.378	13.378	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.850	0.926	18.908	11.323	11.323	0.000	0.000	0.000	0.000
93	A	119	GLN	0	-0.028	-0.009	20.230	-0.503	-0.503	0.000	0.000	0.000	0.000
94	A	120	SER	0	-0.051	-0.026	16.066	-0.491	-0.491	0.000	0.000	0.000	0.000
95	A	121	ALA	0	-0.029	-0.007	14.766	-1.493	-1.493	0.000	0.000	0.000	0.000
96	A	122	ASP	-1	-0.845	-0.908	15.187	-15.748	-15.748	0.000	0.000	0.000	0.000
97	A	123	PHE	0	0.025	-0.002	15.793	-0.935	-0.935	0.000	0.000	0.000	0.000
98	A	124	THR	0	-0.052	-0.005	16.112	0.075	0.075	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.871	-0.934	18.743	-12.049	-12.049	0.000	0.000	0.000	0.000
100	A	126	PRO	0	0.024	0.009	21.441	-0.556	-0.556	0.000	0.000	0.000	0.000
101	A	127	TYR	0	-0.016	-0.035	19.125	0.301	0.301	0.000	0.000	0.000	0.000
102	A	128	MET	0	-0.019	-0.002	23.811	0.173	0.173	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.010	-0.008	26.286	-0.260	-0.260	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.018	-0.007	27.929	0.392	0.392	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.876	-0.952	29.717	-8.976	-8.976	0.000	0.000	0.000	0.000
106	A	132	GLN	0	-0.020	-0.013	33.104	0.232	0.232	0.000	0.000	0.000	0.000
107	A	133	VAL	0	0.020	0.007	35.800	0.115	0.115	0.000	0.000	0.000	0.000
108	A	134	LEU	0	-0.019	-0.010	38.154	0.051	0.051	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.022	-0.021	39.193	0.000	0.000	0.000	0.000	0.000	0.000
110	A	136	THR	0	0.024	0.000	42.283	0.093	0.093	0.000	0.000	0.000	0.000
111	A	137	LYS	1	0.923	0.966	45.273	6.284	6.284	0.000	0.000	0.000	0.000
112	A	138	LYS	1	0.885	0.954	43.975	7.262	7.262	0.000	0.000	0.000	0.000
113	A	139	SER	0	-0.039	-0.028	48.663	0.072	0.072	0.000	0.000	0.000	0.000
114	A	140	SER	0	-0.063	-0.045	49.660	0.137	0.137	0.000	0.000	0.000	0.000
115	A	141	GLY	0	0.010	0.008	51.769	0.111	0.111	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.049	-0.024	48.913	0.042	0.042	0.000	0.000	0.000	0.000
117	A	143	ASP	-1	-0.914	-0.954	48.013	-6.447	-6.447	0.000	0.000	0.000	0.000
118	A	144	SER	0	0.030	0.003	47.193	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	145	VAL	0	0.034	0.007	43.876	0.071	0.071	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.004	-0.001	46.984	0.070	0.070	0.000	0.000	0.000	0.000
121	A	147	GLY	0	0.013	0.016	50.342	0.130	0.130	0.000	0.000	0.000	0.000
122	A	148	MET	0	-0.034	-0.013	47.410	0.066	0.066	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.007	-0.002	50.815	0.023	0.023	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.039	-0.018	53.843	0.086	0.086	0.000	0.000	0.000	0.000
125	A	151	LYS	1	0.826	0.916	51.607	5.953	5.953	0.000	0.000	0.000	0.000
126	A	152	THR	0	0.002	-0.022	51.162	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	153	LEU	0	0.025	0.018	44.242	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	154	GLY	0	0.020	0.020	44.989	0.068	0.068	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.013	-0.003	40.600	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	156	GLN	0	0.015	0.003	34.912	0.065	0.065	0.000	0.000	0.000	0.000
131	A	157	ALA	0	0.003	-0.004	38.667	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.019	0.002	36.644	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	159	SER	0	-0.014	-0.016	34.361	-0.264	-0.264	0.000	0.000	0.000	0.000
134	A	160	SER	0	0.073	0.020	32.244	0.255	0.255	0.000	0.000	0.000	0.000
135	A	161	GLY	0	0.062	0.028	34.559	0.153	0.153	0.000	0.000	0.000	0.000
136	A	162	TYR	0	-0.051	-0.016	37.503	0.357	0.357	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.856	-0.941	37.015	-8.075	-8.075	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.002	0.007	37.291	0.158	0.158	0.000	0.000	0.000	0.000
139	A	165	PHE	0	-0.017	-0.003	39.266	0.228	0.228	0.000	0.000	0.000	0.000
140	A	166	ASN	0	-0.065	-0.036	42.429	0.412	0.412	0.000	0.000	0.000	0.000
141	A	167	ALA	0	0.014	0.016	40.500	0.163	0.163	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.035	-0.013	42.173	0.053	0.053	0.000	0.000	0.000	0.000
143	A	169	PRO	0	0.011	-0.002	43.900	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	170	LYS	1	0.965	0.980	47.178	6.376	6.376	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.051	-0.002	42.812	0.091	0.091	0.000	0.000	0.000	0.000
146	A	172	LEU	0	0.051	0.012	43.682	0.065	0.065	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.827	0.938	46.799	6.823	6.823	0.000	0.000	0.000	0.000
148	A	174	ASP	-1	-0.858	-0.961	48.449	-6.145	-6.145	0.000	0.000	0.000	0.000
149	A	175	VAL	0	-0.037	-0.017	50.023	0.146	0.146	0.000	0.000	0.000	0.000
150	A	176	VAL	0	0.010	0.026	48.294	0.098	0.098	0.000	0.000	0.000	0.000
151	A	177	ALA	0	0.027	0.009	51.642	0.091	0.091	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.054	-0.033	52.778	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	179	GLN	0	0.013	0.027	51.488	0.025	0.025	0.000	0.000	0.000	0.000
154	A	180	LYS	1	0.777	0.871	49.004	6.054	6.054	0.000	0.000	0.000	0.000
155	A	181	VAL	0	0.043	0.026	43.928	0.008	0.008	0.000	0.000	0.000	0.000
156	A	182	VAL	0	-0.028	-0.015	46.915	0.010	0.010	0.000	0.000	0.000	0.000
157	A	183	GLN	0	0.006	-0.004	42.196	-0.297	-0.297	0.000	0.000	0.000	0.000
158	A	184	TYR	0	-0.038	-0.038	41.660	0.104	0.104	0.000	0.000	0.000	0.000
159	A	185	SER	0	0.010	0.010	39.749	-0.117	-0.117	0.000	0.000	0.000	0.000
160	A	186	THR	0	-0.018	-0.027	37.284	-0.249	-0.249	0.000	0.000	0.000	0.000
161	A	187	PHE	0	0.120	0.048	36.170	0.185	0.185	0.000	0.000	0.000	0.000
162	A	188	THR	0	0.013	0.006	38.052	0.228	0.228	0.000	0.000	0.000	0.000
163	A	189	GLN	0	0.039	0.029	39.908	0.036	0.036	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.044	0.027	40.945	0.173	0.173	0.000	0.000	0.000	0.000
165	A	191	LEU	0	0.026	0.020	40.028	0.169	0.169	0.000	0.000	0.000	0.000
166	A	192	ILE	0	-0.011	0.002	42.949	0.189	0.189	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.772	-0.863	45.713	-6.369	-6.369	0.000	0.000	0.000	0.000
168	A	194	LEU	0	-0.006	0.016	43.726	0.135	0.135	0.000	0.000	0.000	0.000
169	A	195	ASN	0	0.022	0.013	44.322	0.135	0.135	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.050	-0.016	48.062	0.159	0.159	0.000	0.000	0.000	0.000
171	A	197	GLY	0	-0.023	-0.003	50.425	0.148	0.148	0.000	0.000	0.000	0.000
172	A	198	ARG	1	0.803	0.901	49.795	6.345	6.345	0.000	0.000	0.000	0.000
173	A	199	ILE	0	-0.032	-0.001	45.264	0.050	0.050	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.780	-0.872	49.721	-6.044	-6.044	0.000	0.000	0.000	0.000
175	A	201	GLY	0	0.036	-0.003	46.158	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.071	-0.017	40.210	0.041	0.041	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.019	0.008	39.253	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	204	ILE	0	-0.029	-0.023	34.951	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.778	-0.880	31.319	-9.730	-9.730	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.874	0.930	31.518	9.693	9.693	0.000	0.000	0.000	0.000
181	A	207	VAL	0	0.008	-0.005	26.992	0.026	0.026	0.000	0.000	0.000	0.000
182	A	208	TYR	0	-0.014	-0.013	27.770	0.039	0.039	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.015	-0.005	32.137	0.149	0.149	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.031	-0.039	32.446	0.144	0.144	0.000	0.000	0.000	0.000
185	A	211	TYR	0	0.045	0.045	28.190	0.150	0.150	0.000	0.000	0.000	0.000
186	A	212	TYR	0	-0.031	-0.023	31.811	0.013	0.013	0.000	0.000	0.000	0.000
187	A	213	LEU	0	0.008	0.007	34.594	0.170	0.170	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.848	-0.925	33.039	-8.693	-8.693	0.000	0.000	0.000	0.000
189	A	215	LYS	1	0.864	0.942	30.203	10.289	10.289	0.000	0.000	0.000	0.000
190	A	216	SER	0	-0.108	-0.068	34.338	0.120	0.120	0.000	0.000	0.000	0.000
191	A	217	GLY	0	-0.019	0.002	37.320	0.229	0.229	0.000	0.000	0.000	0.000
192	A	218	VAL	0	-0.009	-0.008	38.984	0.205	0.205	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.039	0.027	36.056	0.166	0.166	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.917	-0.951	39.882	-7.257	-7.257	0.000	0.000	0.000	0.000
195	A	221	GLN	0	-0.031	-0.023	42.756	0.157	0.157	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.068	-0.078	41.962	0.160	0.160	0.000	0.000	0.000	0.000
197	A	223	ASN	0	-0.035	-0.002	43.111	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.046	0.016	37.137	0.037	0.037	0.000	0.000	0.000	0.000
199	A	225	MET	0	-0.034	0.000	39.899	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.035	0.020	37.675	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	227	ALA	0	-0.016	-0.010	38.881	0.216	0.216	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.011	-0.001	39.466	0.223	0.223	0.000	0.000	0.000	0.000
203	A	229	TYR	0	-0.062	-0.032	37.711	0.074	0.074	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.944	-0.967	33.644	-9.159	-9.159	0.000	0.000	0.000	0.000
205	A	231	GLY	0	0.019	0.013	32.514	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.888	-0.937	26.358	-11.685	-11.685	0.000	0.000	0.000	0.000
207	A	233	SER	0	-0.038	-0.039	26.212	0.142	0.142	0.000	0.000	0.000	0.000
208	A	234	PHE	0	0.004	0.001	21.964	-0.386	-0.386	0.000	0.000	0.000	0.000
209	A	235	ALA	0	-0.019	-0.024	20.189	0.222	0.222	0.000	0.000	0.000	0.000
210	A	236	VAL	0	-0.009	0.003	13.724	-0.262	-0.262	0.000	0.000	0.000	0.000
211	A	237	GLY	0	0.015	0.021	14.797	0.479	0.479	0.000	0.000	0.000	0.000
212	A	238	ALA	0	0.041	0.013	10.749	-1.722	-1.722	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.878	0.923	4.505	45.590	45.651	-0.001	0.000	-0.059	0.000
214	A	240	LYS	1	0.876	0.921	11.556	16.477	16.477	0.000	0.000	0.000	0.000
215	A	241	VAL	0	-0.024	-0.010	10.188	1.455	1.455	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.798	-0.883	8.389	-34.518	-34.518	0.000	0.000	0.000	0.000
217	A	243	LYS	1	0.812	0.888	11.849	18.731	18.731	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.083	-0.071	13.511	1.676	1.676	0.000	0.000	0.000	0.000
219	A	245	LEU	0	0.032	0.021	8.646	1.117	1.117	0.000	0.000	0.000	0.000
220	A	246	ILE	0	0.032	0.023	12.590	0.887	0.887	0.000	0.000	0.000	0.000
221	A	247	LYS	1	0.919	0.957	15.298	16.868	16.868	0.000	0.000	0.000	0.000
222	A	248	LYS	1	0.899	0.958	14.090	18.601	18.601	0.000	0.000	0.000	0.000
223	A	249	ILE	0	0.068	0.061	12.426	0.573	0.573	0.000	0.000	0.000	0.000
224	A	250	ASN	0	0.024	0.018	16.319	0.796	0.796	0.000	0.000	0.000	0.000
225	A	251	GLN	0	0.018	0.007	19.273	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	252	GLY	0	0.047	0.042	18.298	0.589	0.589	0.000	0.000	0.000	0.000
227	A	253	PHE	0	0.033	0.002	18.504	0.584	0.584	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.856	-0.927	21.635	-11.303	-11.303	0.000	0.000	0.000	0.000
229	A	255	THR	0	-0.067	-0.045	21.770	0.623	0.623	0.000	0.000	0.000	0.000
230	A	256	LEU	0	-0.015	-0.010	19.616	0.484	0.484	0.000	0.000	0.000	0.000
231	A	257	TYR	0	-0.039	-0.034	23.849	0.536	0.536	0.000	0.000	0.000	0.000
232	A	258	LYS	1	0.849	0.927	26.827	11.579	11.579	0.000	0.000	0.000	0.000
233	A	259	ASN	0	-0.027	-0.012	23.797	0.382	0.382	0.000	0.000	0.000	0.000
234	A	260	GLY	0	0.038	0.032	28.093	0.180	0.180	0.000	0.000	0.000	0.000
235	A	261	GLU	-1	-0.807	-0.896	23.826	-11.878	-11.878	0.000	0.000	0.000	0.000
236	A	262	PHE	0	-0.015	-0.004	23.043	-0.122	-0.122	0.000	0.000	0.000	0.000
237	A	263	GLN	0	0.037	-0.006	25.465	-0.277	-0.277	0.000	0.000	0.000	0.000
238	A	264	LYS	1	0.814	0.896	26.639	11.603	11.603	0.000	0.000	0.000	0.000
239	A	265	ILE	0	-0.013	-0.001	21.689	0.149	0.149	0.000	0.000	0.000	0.000
240	A	266	SER	0	0.016	-0.023	25.911	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	267	ASN	0	-0.034	-0.013	27.880	0.315	0.315	0.000	0.000	0.000	0.000
242	A	268	LYS	1	0.806	0.896	24.084	12.717	12.717	0.000	0.000	0.000	0.000
243	A	269	TRP	0	-0.063	-0.036	23.697	0.210	0.210	0.000	0.000	0.000	0.000
244	A	270	PHE	0	-0.014	-0.027	26.313	0.111	0.111	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.085	0.055	31.264	0.266	0.266	0.000	0.000	0.000	0.000
246	A	272	GLU	-1	-0.846	-0.902	32.583	-8.836	-8.836	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.776	-0.864	30.363	-10.573	-10.573	0.000	0.000	0.000	0.000
248	A	274	VAL	0	-0.038	-0.022	27.297	0.179	0.179	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.028	-0.005	27.588	-0.199	-0.199	0.000	0.000	0.000	0.000
250	A	276	THR	0	0.014	0.015	26.241	0.483	0.483	0.000	0.000	0.000	0.000
251	A	277	ASP	-1	-0.790	-0.912	29.077	-9.444	-9.444	0.000	0.000	0.000	0.000
252	A	278	GLN	0	-0.022	-0.013	26.042	0.064	0.064	0.000	0.000	0.000	0.000
253	A	279	VAL	0	-0.022	0.020	23.911	-0.210	-0.210	0.000	0.000	0.000	0.000
254	A	280	LYS	1	0.790	0.889	26.198	9.901	9.901	0.000	0.000	0.000	0.000
255	A	281	GLY	0	-0.042	-0.015	28.401	0.273	0.273	0.000	0.000	0.000	0.000
256	A	282	LYS	1	0.829	0.919	29.383	9.467	9.467	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.805	0.875	25.095	11.740	11.740	0.000	0.000	0.000	0.000
258	A	284	GLU	-1	-0.954	-0.972	31.357	-8.289	-8.289	0.000	0.000	0.000	0.000
259	A	285	GLY	0	0.037	0.015	34.755	0.003	0.003	0.000	0.000	0.000	0.000
260	A	286	HIS	0	0.023	0.019	29.651	-0.240	-0.240	0.000	0.000	0.000	0.000
261	A	287	HIS	0	-0.066	-0.028	30.177	-0.466	-0.466	0.000	0.000	0.000	0.000
262	A	288	HIS	1	0.972	0.986	26.572	11.575	11.575	0.000	0.000	0.000	0.000
263	A	289	HIS	0	0.057	0.011	30.813	-0.188	-0.188	0.000	0.000	0.000	0.000
264	A	290	HIS	1	0.910	0.982	29.801	9.696	9.696	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ARG)