FMO DATABASE

FMODB ID: 4JQ1N

Calculation Name: 1AM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AM5

Chain ID: A

ChEMBL ID:

UniProt ID: P56272

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4464907.914826
FMO2-HF: Nuclear repulsion	4343629.051073
FMO2-HF: Total energy	-121278.863753
FMO2-MP2: Total energy	-121628.14145

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:1:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-314.444	-304.323	22.205	-13.725	-18.599	-0.119

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.973

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	3	THR	0	-0.124	-0.073	3.902	-1.786	0.730	-0.018	-1.503	-0.995	0.004
4	A	4	GLU	-1	-0.868	-0.939	6.859	-21.219	-21.219	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.018	-0.017	10.465	1.294	1.294	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.068	-0.016	13.823	0.218	0.218	0.000	0.000	0.000	0.000
7	A	7	LYN	0	-0.054	-0.054	15.737	0.576	0.576	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.019	-0.005	19.498	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.939	-0.968	21.945	-9.763	-9.763	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.025	0.012	25.433	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.759	-0.885	24.377	-10.637	-10.637	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.114	-0.059	25.448	0.130	0.130	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.842	-0.941	23.417	-11.892	-11.892	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.024	0.026	18.292	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.044	0.007	18.323	-0.402	-0.402	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.036	0.005	15.503	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.048	-0.018	14.757	0.740	0.740	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.047	0.036	12.682	-1.347	-1.347	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.106	-0.056	13.988	1.423	1.423	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.023	0.008	15.208	-1.037	-1.037	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.040	0.034	17.754	0.738	0.738	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.074	-0.036	18.265	-1.131	-1.131	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.012	-0.026	20.172	0.515	0.515	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.008	-0.011	16.629	0.337	0.337	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.763	-0.868	18.935	-11.706	-11.706	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.043	-0.021	16.995	-0.571	-0.571	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.015	-0.019	18.208	0.917	0.917	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.928	0.979	18.004	13.325	13.325	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.019	0.010	15.956	0.657	0.657	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.060	0.042	17.706	-0.559	-0.559	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.025	-0.015	12.281	-0.499	-0.499	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.734	-0.827	16.197	-13.081	-13.081	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.018	-0.018	15.345	-0.331	-0.331	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.013	0.005	17.881	0.028	0.028	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.081	-0.077	20.197	0.562	0.562	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.024	-0.005	18.509	-0.646	-0.646	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.024	0.004	19.001	-0.166	-0.166	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.041	0.022	16.306	-0.338	-0.338	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.067	-0.011	19.429	0.521	0.521	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.022	0.010	21.284	-0.283	-0.283	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.069	0.022	23.206	0.511	0.511	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.032	0.014	25.782	-0.280	-0.280	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.090	-0.067	27.950	0.478	0.478	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.076	-0.036	28.920	0.653	0.653	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.017	0.041	30.670	0.185	0.185	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.007	-0.009	33.131	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.004	0.000	34.474	0.256	0.256	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.026	-0.043	35.734	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.027	0.013	31.828	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.104	-0.049	31.432	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.020	-0.005	32.160	-0.120	-0.120	0.000	0.000	0.000	0.000
52	A	53	HIS	1	0.881	0.963	26.253	10.434	10.434	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.068	-0.028	23.124	0.632	0.632	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.848	0.915	25.682	9.010	9.010	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.027	0.031	21.810	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.812	0.918	25.327	10.423	10.423	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.105	0.062	25.884	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.762	0.862	26.971	10.118	10.118	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.093	-0.048	26.581	0.662	0.662	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.017	-0.006	22.010	-0.363	-0.363	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.034	-0.029	23.464	0.232	0.232	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.071	-0.050	19.122	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.063	-0.051	21.683	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.029	-0.013	23.179	0.521	0.521	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.888	-0.929	24.743	-10.437	-10.437	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.047	-0.040	26.131	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.011	0.004	28.221	0.083	0.083	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.843	0.920	27.806	11.257	11.257	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.052	0.028	29.397	-0.227	-0.227	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.002	0.001	26.852	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.881	-0.938	29.899	-8.791	-8.791	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.019	0.018	25.020	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.017	-0.004	29.540	0.165	0.165	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.042	-0.110	24.097	-0.127	-0.127	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.016	0.015	28.485	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.018	-0.010	30.302	0.057	0.057	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.109	0.076	29.297	-0.106	-0.106	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.049	-0.033	30.376	0.029	0.029	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.091	0.042	27.305	0.273	0.273	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.859	0.922	31.591	8.813	8.813	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.064	0.013	28.684	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.052	-0.003	28.651	0.333	0.333	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.019	0.021	23.672	-0.238	-0.238	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.045	0.024	24.041	0.453	0.453	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.063	-0.037	19.946	-0.582	-0.582	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.649	-0.763	19.157	-14.389	-14.389	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.010	-0.011	13.878	-1.078	-1.078	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.025	-0.012	13.199	0.791	0.791	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.037	-0.008	10.422	-2.605	-2.605	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.061	-0.002	8.766	2.178	2.178	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.038	0.056	7.210	-2.650	-2.650	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.055	-0.056	6.082	-2.434	-2.434	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.006	-0.067	6.330	-2.678	-2.678	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.111	0.066	6.407	2.204	2.204	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.878	-0.898	8.534	-29.375	-29.375	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.118	-0.028	11.052	1.764	1.764	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.043	-0.042	14.096	-0.443	-0.443	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.059	0.047	14.242	-0.913	-0.913	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.875	-0.950	16.324	-13.173	-13.173	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.000	0.006	18.392	-0.386	-0.386	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.006	0.004	20.792	0.556	0.556	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.768	-0.871	23.863	-11.706	-11.706	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.078	-0.082	26.285	0.387	0.387	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.049	0.040	28.717	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.051	-0.076	32.391	0.354	0.354	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.712	-0.826	28.523	-10.575	-10.575	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.020	-0.005	32.198	0.060	0.060	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.083	0.031	32.919	-0.209	-0.209	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.067	-0.033	34.198	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.071	0.009	28.949	0.073	0.073	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.012	0.036	27.308	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.083	-0.072	30.135	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.019	-0.002	31.671	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.020	0.046	26.711	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.003	-0.016	24.280	0.126	0.126	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.047	-0.010	21.603	-0.276	-0.276	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.837	-0.938	22.357	-11.587	-11.587	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.026	-0.012	22.071	0.310	0.310	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.048	-0.005	20.060	-0.107	-0.107	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.017	0.015	12.910	-0.168	-0.168	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.019	-0.015	16.493	-0.174	-0.174	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.010	-0.018	11.822	-0.971	-0.971	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.070	-0.029	15.335	-0.386	-0.386	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.045	0.003	17.013	-0.829	-0.829	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.008	0.005	17.710	0.932	0.932	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.069	-0.024	20.410	0.640	0.640	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.037	-0.008	22.262	0.654	0.654	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.018	0.036	21.243	0.196	0.196	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.027	0.010	23.228	0.427	0.427	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.068	-0.057	25.412	-0.273	-0.273	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.014	-0.012	24.375	0.128	0.128	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.008	0.035	21.247	-0.250	-0.250	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.024	0.003	15.942	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.026	0.017	15.472	-0.235	-0.235	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.042	0.000	10.809	-0.746	-0.746	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.034	0.019	7.020	-1.536	-1.536	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.774	-0.873	10.387	-20.688	-20.688	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.034	0.019	11.763	-0.381	-0.381	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.013	0.015	6.268	-1.832	-1.832	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.061	0.053	6.804	-4.652	-4.652	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.084	-0.055	8.578	-0.724	-0.724	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.127	-0.071	8.335	-0.711	-0.711	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.086	-0.035	5.478	-1.729	-1.729	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.014	0.006	3.300	-11.196	-9.347	0.012	-0.960	-0.901	-0.006
145	A	146	VAL	0	-0.002	0.022	1.836	-41.439	-41.170	16.635	-9.082	-7.822	-0.083
146	A	147	GLU	-1	-0.934	-0.965	1.841	-39.813	-40.059	4.447	0.752	-4.952	-0.004
147	A	148	LYS	1	0.836	0.907	3.652	41.164	41.721	0.042	-0.034	-0.565	0.000
148	A	149	ASP	-1	-0.840	-0.922	5.125	-36.443	-36.370	-0.001	0.000	-0.072	0.000
149	A	150	LEU	0	-0.055	-0.031	6.859	3.650	3.650	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.051	0.036	6.277	-3.663	-3.663	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.090	-0.054	8.037	1.775	1.775	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.043	0.033	9.874	-1.149	-1.149	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.017	0.021	12.682	0.751	0.751	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.003	0.009	14.649	-0.374	-0.374	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.015	-0.022	17.986	0.450	0.450	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.048	0.024	20.592	0.133	0.133	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.040	-0.030	24.303	0.049	0.049	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.009	-0.011	24.756	0.186	0.186	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.089	-0.026	23.293	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.001	-0.009	20.109	0.020	0.020	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.037	0.014	17.209	0.202	0.202	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.021	-0.001	16.181	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.840	-0.913	9.520	-21.670	-21.670	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.053	0.045	9.166	0.676	0.676	0.000	0.000	0.000	0.000
165	A	166	MET	0	0.011	0.040	5.816	-0.595	-0.595	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.037	0.001	3.961	2.291	2.543	0.000	-0.041	-0.210	0.000
167	A	168	GLY	0	0.035	-0.004	2.625	-13.833	-10.094	0.798	-2.443	-2.094	-0.028
168	A	169	GLY	0	-0.079	-0.044	3.151	0.190	1.269	0.289	-0.401	-0.967	-0.002
169	A	170	VAL	0	-0.019	-0.001	3.965	1.536	1.569	0.001	-0.013	-0.021	0.000
170	A	171	ASP	-1	-0.737	-0.858	7.074	-21.117	-21.117	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.057	-0.043	9.178	0.597	0.597	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.062	-0.033	11.757	1.279	1.279	0.000	0.000	0.000	0.000
173	A	174	HIS	1	0.775	0.871	12.261	18.190	18.190	0.000	0.000	0.000	0.000
174	A	175	TYR	0	0.033	0.031	12.110	-0.156	-0.156	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.024	-0.005	16.846	0.137	0.137	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.012	-0.005	19.787	0.102	0.102	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.012	-0.029	19.013	-0.513	-0.513	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.005	0.018	13.449	0.284	0.284	0.000	0.000	0.000	0.000
179	A	180	HIS	0	-0.005	-0.009	17.737	0.420	0.420	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.012	0.001	12.698	-0.230	-0.230	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.017	0.000	19.647	0.689	0.689	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.020	-0.009	20.012	-0.715	-0.715	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.026	0.026	18.816	0.497	0.497	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.047	-0.026	21.863	0.018	0.018	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.024	-0.035	24.297	0.353	0.353	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.882	-0.917	20.679	-14.471	-14.471	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.872	0.921	22.575	11.556	11.556	0.000	0.000	0.000	0.000
188	A	189	TYR	0	0.039	0.016	21.539	-0.353	-0.353	0.000	0.000	0.000	0.000
189	A	190	TRP	0	0.016	0.009	14.212	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.049	-0.024	20.320	0.405	0.405	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.012	0.015	21.215	-0.288	-0.288	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.021	-0.001	24.208	0.351	0.351	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.053	-0.033	27.082	-0.187	-0.187	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.868	-0.948	29.446	-9.534	-9.534	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.024	-0.031	31.790	0.325	0.325	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.024	0.043	32.349	-0.239	-0.239	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.076	-0.047	34.411	0.287	0.287	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.089	0.046	35.246	-0.197	-0.197	0.000	0.000	0.000	0.000
199	A	200	ASN	0	0.013	-0.010	36.955	0.032	0.032	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.038	-0.021	36.604	0.105	0.105	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.072	-0.040	37.604	0.212	0.212	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.018	0.001	38.428	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.009	-0.006	38.051	0.127	0.127	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.025	-0.002	37.386	0.027	0.027	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.042	0.092	31.782	0.159	0.159	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-1.009	-1.014	34.615	-7.707	-7.707	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.017	-0.007	33.753	0.073	0.073	0.000	0.000	0.000	0.000
208	A	211	GLN	0	0.074	0.033	28.335	-0.486	-0.486	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.018	0.001	25.747	0.323	0.323	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.015	0.014	24.054	-0.361	-0.361	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.007	-0.006	18.732	0.251	0.251	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.870	-0.930	20.036	-12.894	-12.894	0.000	0.000	0.000	0.000
213	A	216	THR	0	0.044	-0.006	16.397	0.409	0.409	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.035	0.049	19.860	0.134	0.134	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.069	-0.051	22.335	0.692	0.692	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.049	0.059	24.340	-0.059	-0.059	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.794	0.893	26.274	9.848	9.848	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.004	0.035	27.121	-0.320	-0.320	0.000	0.000	0.000	0.000
219	A	222	VAL	0	-0.027	0.002	28.785	0.302	0.302	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.028	0.003	31.085	-0.176	-0.176	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.000	0.002	33.333	0.145	0.145	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.009	-0.024	35.959	0.203	0.203	0.000	0.000	0.000	0.000
223	A	226	SER	0	-0.082	-0.036	38.963	0.158	0.158	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.041	0.013	38.042	0.134	0.134	0.000	0.000	0.000	0.000
225	A	228	LEU	0	0.022	0.019	36.388	0.067	0.067	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.079	0.029	38.969	0.049	0.049	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.124	-0.069	41.645	0.205	0.205	0.000	0.000	0.000	0.000
228	A	231	ILE	0	0.061	0.048	36.231	0.046	0.046	0.000	0.000	0.000	0.000
229	A	232	MET	0	-0.030	-0.014	38.240	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.907	0.937	41.268	6.492	6.492	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.918	-0.960	40.520	-6.919	-6.919	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.049	-0.015	37.633	0.074	0.074	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.003	0.000	41.099	0.071	0.071	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.023	0.002	40.421	0.091	0.091	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.054	-0.035	42.540	0.170	0.170	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.926	-0.964	43.025	-6.931	-6.931	0.000	0.000	0.000	0.000
237	A	240	ASN	0	-0.021	-0.015	42.063	0.171	0.171	0.000	0.000	0.000	0.000
238	A	242	GLN	0	-0.047	-0.037	42.020	0.031	0.031	0.000	0.000	0.000	0.000
239	A	243	GLY	0	-0.069	-0.036	41.960	-0.103	-0.103	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.811	-0.884	38.274	-7.635	-7.635	0.000	0.000	0.000	0.000
241	A	245	MET	0	-0.041	0.005	38.969	0.240	0.240	0.000	0.000	0.000	0.000
242	A	246	MET	0	0.019	0.019	39.201	-0.171	-0.171	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.067	0.018	41.280	0.110	0.110	0.000	0.000	0.000	0.000
244	A	248	ASN	0	-0.071	-0.022	42.160	0.012	0.012	0.000	0.000	0.000	0.000
245	A	249	CYS	0	0.093	0.066	37.794	-0.242	-0.242	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.058	-0.040	42.057	0.152	0.152	0.000	0.000	0.000	0.000
247	A	251	SER	0	-0.047	-0.049	43.106	0.062	0.062	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.037	0.008	37.200	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.033	-0.008	37.916	-0.093	-0.093	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.043	-0.023	39.274	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.010	0.014	37.618	0.111	0.111	0.000	0.000	0.000	0.000
252	A	256	PRO	0	-0.002	-0.003	37.978	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.836	-0.901	32.245	-8.827	-8.827	0.000	0.000	0.000	0.000
254	A	258	ILE	0	0.026	0.029	31.743	0.194	0.194	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.006	-0.031	30.390	-0.132	-0.132	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.014	0.000	27.875	0.203	0.203	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.089	-0.028	28.822	-0.131	-0.131	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.091	0.051	23.923	0.178	0.178	0.000	0.000	0.000	0.000
259	A	263	ASN	0	0.055	0.015	23.660	-0.055	-0.055	0.000	0.000	0.000	0.000
260	A	264	GLY	0	-0.057	-0.007	27.072	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.065	-0.034	25.510	0.292	0.292	0.000	0.000	0.000	0.000
262	A	266	LYS	1	0.934	0.975	27.964	8.606	8.606	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.016	-0.021	22.282	-0.058	-0.058	0.000	0.000	0.000	0.000
264	A	268	PRO	0	-0.015	-0.011	27.120	0.135	0.135	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.035	0.051	26.639	-0.442	-0.442	0.000	0.000	0.000	0.000
266	A	270	PRO	0	0.064	0.037	28.384	0.286	0.286	0.000	0.000	0.000	0.000
267	A	271	PRO	0	0.055	0.010	31.155	-0.195	-0.195	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.119	-0.080	30.524	0.015	0.015	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.022	0.038	27.336	-0.135	-0.135	0.000	0.000	0.000	0.000
270	A	274	TYR	0	-0.050	-0.041	29.070	-0.073	-0.073	0.000	0.000	0.000	0.000
271	A	275	ILE	0	-0.076	-0.028	31.202	0.224	0.224	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.726	-0.840	29.448	-9.814	-9.814	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.033	-0.020	33.254	0.332	0.332	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.861	-0.911	33.238	-8.747	-8.747	0.000	0.000	0.000	0.000
275	A	279	GLN	0	-0.090	-0.080	35.943	0.355	0.355	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.039	-0.003	39.147	0.141	0.141	0.000	0.000	0.000	0.000
277	A	281	PHE	0	-0.026	-0.022	39.864	0.208	0.208	0.000	0.000	0.000	0.000
278	A	283	THR	0	0.039	-0.007	35.466	0.269	0.269	0.000	0.000	0.000	0.000
279	A	284	SER	0	0.007	-0.011	35.654	-0.154	-0.154	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.006	0.015	31.857	0.026	0.026	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.039	-0.046	31.396	-0.284	-0.284	0.000	0.000	0.000	0.000
282	A	287	GLY	0	0.019	0.018	32.977	0.223	0.223	0.000	0.000	0.000	0.000
283	A	288	SER	0	0.012	-0.002	34.253	-0.137	-0.137	0.000	0.000	0.000	0.000
284	A	289	SER	0	-0.052	-0.041	32.277	-0.225	-0.225	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.024	0.013	32.926	0.214	0.214	0.000	0.000	0.000	0.000
286	A	291	VAL	0	-0.029	-0.010	29.014	0.141	0.141	0.000	0.000	0.000	0.000
287	A	292	PRO	0	0.019	-0.003	32.381	0.103	0.103	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.028	0.030	32.630	-0.225	-0.225	0.000	0.000	0.000	0.000
289	A	294	ASN	0	-0.054	-0.026	31.920	0.090	0.090	0.000	0.000	0.000	0.000
290	A	295	THR	0	0.009	-0.019	31.848	0.028	0.028	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.044	-0.011	34.600	0.224	0.224	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.878	-0.941	34.116	-8.260	-8.260	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.018	-0.011	29.425	-0.070	-0.070	0.000	0.000	0.000	0.000
294	A	299	TRP	0	0.050	0.004	29.085	0.301	0.301	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.036	-0.023	25.747	-0.246	-0.246	0.000	0.000	0.000	0.000
296	A	301	PHE	0	-0.049	-0.031	23.479	0.368	0.368	0.000	0.000	0.000	0.000
297	A	302	GLY	0	0.102	0.027	22.996	-0.457	-0.457	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.783	-0.941	21.466	-12.359	-12.359	0.000	0.000	0.000	0.000
299	A	304	VAL	0	-0.050	-0.014	23.233	-0.134	-0.134	0.000	0.000	0.000	0.000
300	A	305	PHE	0	-0.054	-0.022	21.608	0.079	0.079	0.000	0.000	0.000	0.000
301	A	306	LEU	0	-0.009	-0.001	18.270	-0.259	-0.259	0.000	0.000	0.000	0.000
302	A	307	ARG	1	0.853	0.941	19.424	10.357	10.357	0.000	0.000	0.000	0.000
303	A	308	ASN	0	-0.055	-0.014	21.487	0.330	0.330	0.000	0.000	0.000	0.000
304	A	309	TYR	0	-0.115	-0.103	19.580	-0.086	-0.086	0.000	0.000	0.000	0.000
305	A	310	TYR	0	0.013	-0.011	9.712	-0.567	-0.567	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.014	-0.012	14.463	0.205	0.205	0.000	0.000	0.000	0.000
307	A	312	ILE	0	0.031	0.002	10.261	-1.023	-1.023	0.000	0.000	0.000	0.000
308	A	313	TYR	0	0.017	0.010	11.225	1.294	1.294	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.802	-0.920	11.317	-22.665	-22.665	0.000	0.000	0.000	0.000
310	A	315	ARG	1	0.855	0.883	11.761	20.546	20.546	0.000	0.000	0.000	0.000
311	A	316	THR	0	-0.072	-0.005	11.110	0.083	0.083	0.000	0.000	0.000	0.000
312	A	317	ASN	0	-0.156	-0.114	13.551	1.819	1.819	0.000	0.000	0.000	0.000
313	A	318	ASN	0	-0.006	0.024	16.003	0.345	0.345	0.000	0.000	0.000	0.000
314	A	319	LYS	1	0.894	0.957	15.096	18.265	18.265	0.000	0.000	0.000	0.000
315	A	320	VAL	0	0.043	0.023	15.780	-1.060	-1.060	0.000	0.000	0.000	0.000
316	A	321	GLY	0	-0.030	-0.013	15.579	0.566	0.566	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.014	-0.003	16.266	-0.288	-0.288	0.000	0.000	0.000	0.000
318	A	323	ALA	0	0.046	0.022	16.481	0.188	0.188	0.000	0.000	0.000	0.000
319	A	324	PRO	0	-0.009	-0.005	18.494	-0.185	-0.185	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.038	0.032	18.283	-0.500	-0.500	0.000	0.000	0.000	0.000
321	A	326	ALA	0	-0.042	-0.019	18.270	0.758	0.758	0.000	0.000	0.000	0.000

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