FMO DATABASE

FMODB ID: 5JR1Z

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	OptAll
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	-4462978.023274
FMO2-HF: Nuclear repulsion	4341694.909945
FMO2-HF: Total energy	-121283.113329
FMO2-MP2: Total energy	-121632.053719

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.
-338.469	-334.346	37.699	-17.91	-23.911	-0.174

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 : 0.827 / q_NPA : 0.909

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	-0.064	-0.042	3.869	-2.402	0.133	-0.021	-1.470	-1.044	0.003
4	A	4	GLU	-1	-0.811	-0.914	6.858	-20.307	-20.307	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.080	-0.050	10.332	1.514	1.514	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.058	-0.017	13.828	0.347	0.347	0.000	0.000	0.000	0.000
7	A	7	LYN	0	-0.004	0.009	15.724	0.512	0.512	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.012	-0.018	19.476	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.922	-0.963	21.884	-9.732	-9.732	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.042	0.013	25.371	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.771	-0.849	24.754	-10.552	-10.552	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.100	-0.061	25.696	0.119	0.119	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.847	-0.934	23.374	-11.663	-11.663	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.001	-0.009	18.205	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.022	-0.001	17.923	-0.477	-0.477	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.046	0.015	14.791	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.103	-0.054	13.647	1.029	1.029	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.050	0.036	12.769	-1.192	-1.192	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.060	-0.032	13.905	1.448	1.448	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.006	0.001	14.870	-1.135	-1.135	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.013	0.017	17.460	0.861	0.861	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.066	-0.029	18.141	-0.975	-0.975	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.024	-0.029	20.360	0.582	0.582	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.009	0.004	16.631	0.258	0.258	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.766	-0.874	18.911	-11.562	-11.562	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.036	-0.036	16.856	-0.691	-0.691	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.007	-0.008	18.082	0.825	0.825	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.858	0.937	18.040	13.598	13.598	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.012	0.006	15.962	0.510	0.510	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.054	0.043	17.606	-0.553	-0.553	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.023	-0.011	12.420	-0.449	-0.449	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.756	-0.830	16.124	-13.120	-13.120	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.031	-0.041	15.008	-0.466	-0.466	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.052	0.022	17.667	0.195	0.195	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.098	-0.085	20.454	0.489	0.489	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.038	-0.018	18.685	-0.593	-0.593	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.030	-0.013	18.955	-0.298	-0.298	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.041	0.038	15.786	-0.247	-0.247	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.072	-0.034	18.973	0.553	0.553	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.034	0.019	20.890	-0.292	-0.292	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.003	-0.021	22.766	0.510	0.510	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.025	-0.015	25.683	-0.180	-0.180	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.028	-0.048	27.848	0.472	0.472	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.076	-0.027	28.608	0.693	0.693	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.004	0.059	30.157	0.247	0.247	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.003	-0.012	33.123	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.015	-0.017	34.253	0.237	0.237	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.020	-0.022	35.018	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.054	0.031	31.353	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.086	-0.054	30.842	-0.161	-0.161	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.083	-0.046	31.678	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	HIS	1	0.880	0.960	26.003	10.443	10.443	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.056	-0.028	22.896	0.635	0.635	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.807	0.906	25.224	8.853	8.853	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.050	0.031	21.704	0.081	0.081	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.895	0.954	25.079	10.438	10.438	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.047	0.052	25.490	-0.097	-0.097	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.654	0.788	26.548	10.589	10.589	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.080	-0.049	26.457	0.638	0.638	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.016	-0.014	21.313	-0.304	-0.304	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.029	-0.035	22.871	0.230	0.230	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.083	-0.060	18.880	-0.122	-0.122	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.027	-0.020	21.059	-0.307	-0.307	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.033	-0.018	22.831	0.508	0.508	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.797	-0.879	24.455	-10.314	-10.314	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.037	-0.034	25.728	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.009	0.000	27.911	0.052	0.052	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.825	0.925	24.997	12.452	12.452	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.015	0.005	29.293	-0.262	-0.262	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.017	0.003	26.999	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.882	-0.914	30.270	-8.876	-8.876	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.018	0.001	25.192	-0.146	-0.146	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.034	-0.021	29.662	0.068	0.068	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.006	-0.031	23.859	-0.207	-0.207	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.044	0.039	28.333	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.075	-0.060	31.032	0.120	0.120	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.127	0.091	29.279	0.046	0.046	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.038	-0.038	30.350	0.110	0.110	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.043	0.029	27.279	0.230	0.230	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.837	0.896	31.064	8.701	8.701	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.080	0.016	28.523	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.064	-0.025	28.519	0.382	0.382	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.002	0.008	23.378	-0.291	-0.291	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.030	0.024	23.703	0.477	0.477	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.065	-0.032	19.772	-0.365	-0.365	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.670	-0.792	18.517	-14.270	-14.270	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.040	-0.021	13.506	-1.073	-1.073	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.012	-0.009	12.514	1.143	1.143	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.057	-0.020	10.273	-2.451	-2.451	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.095	0.024	8.581	2.145	2.145	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.038	0.046	6.721	-2.918	-2.918	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.038	-0.033	6.158	-0.640	-0.640	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.054	-0.018	7.136	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.042	-0.033	5.969	-1.447	-1.447	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.800	-0.902	7.758	-26.923	-26.923	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.006	0.010	10.404	2.464	2.464	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.044	-0.038	13.804	-0.459	-0.459	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.040	0.028	13.873	-0.719	-0.719	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.832	-0.918	15.892	-12.796	-12.796	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.007	0.005	18.497	-0.479	-0.479	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.004	-0.003	20.577	0.564	0.564	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.758	-0.860	23.790	-11.516	-11.516	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.019	-0.031	26.007	0.353	0.353	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.022	0.016	28.591	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.077	-0.074	32.028	0.401	0.401	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.709	-0.815	28.542	-10.512	-10.512	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.032	-0.006	32.165	0.141	0.141	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.078	0.026	33.223	-0.220	-0.220	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.048	-0.034	34.544	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.074	0.028	28.436	0.095	0.095	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.017	0.017	27.380	-0.227	-0.227	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.050	-0.034	29.807	-0.189	-0.189	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.039	-0.012	31.409	0.149	0.149	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.035	0.046	26.415	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.003	0.003	23.841	0.095	0.095	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.068	-0.032	21.707	-0.388	-0.388	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.810	-0.905	22.390	-11.446	-11.446	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.037	-0.001	21.506	0.189	0.189	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.028	0.001	19.770	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.009	0.003	12.711	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.011	0.012	16.145	-0.270	-0.270	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.031	-0.026	11.793	-1.167	-1.167	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.033	0.010	15.222	-0.394	-0.394	0.000	0.000	0.000	0.000
124	A	125	TYR	0	0.009	-0.017	17.493	-0.664	-0.664	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.026	0.011	17.797	0.833	0.833	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.094	-0.042	20.622	0.756	0.756	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.030	0.000	22.349	0.681	0.681	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.035	0.047	21.334	0.119	0.119	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.020	0.008	23.348	0.421	0.421	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.033	-0.037	25.455	-0.287	-0.287	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.013	-0.007	24.475	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.055	-0.014	21.586	-0.281	-0.281	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.025	0.002	15.968	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.034	0.026	15.880	-0.338	-0.338	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.040	0.014	10.826	-0.816	-0.816	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.021	0.017	6.872	-1.714	-1.714	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.754	-0.855	10.470	-21.228	-21.228	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.004	0.031	11.956	-0.700	-0.700	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.026	0.003	6.621	-2.116	-2.116	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.027	0.027	6.638	-5.334	-5.334	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.079	-0.058	8.175	-0.507	-0.507	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.093	-0.063	8.114	-0.353	-0.353	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.078	-0.033	5.038	-1.231	-1.231	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.008	0.019	2.970	-18.628	-15.467	0.079	-1.736	-1.504	-0.014
145	A	146	VAL	0	-0.007	0.011	1.727	-45.111	-48.786	19.887	-8.766	-7.446	-0.089
146	A	147	GLU	-1	-0.911	-0.947	2.097	-59.560	-56.410	6.995	-2.163	-7.981	-0.017
147	A	148	LYS	1	0.830	0.900	3.651	44.552	44.546	0.146	0.607	-0.746	0.000
148	A	149	ASP	-1	-0.847	-0.915	5.779	-34.973	-34.973	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.050	-0.034	6.467	3.551	3.551	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.030	0.018	6.053	-3.052	-3.052	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.048	-0.037	7.818	1.598	1.598	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.033	0.017	9.960	-0.959	-0.959	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.025	-0.015	12.618	0.555	0.555	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.005	0.015	15.061	-0.353	-0.353	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.002	-0.017	18.293	0.236	0.236	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.073	0.016	20.676	0.075	0.075	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.042	-0.023	24.428	0.015	0.015	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.026	-0.012	25.448	0.234	0.234	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.043	-0.003	23.571	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.010	0.009	20.009	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.013	0.000	17.216	0.261	0.261	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.012	-0.014	16.474	-0.113	-0.113	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.846	-0.908	9.911	-21.385	-21.385	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.031	0.027	8.890	0.460	0.460	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.028	0.022	5.989	-0.921	-0.921	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.052	0.017	4.315	1.437	1.965	-0.001	-0.251	-0.276	-0.001
167	A	168	GLY	0	0.062	0.019	1.925	-16.849	-18.251	10.105	-4.968	-3.735	-0.052
168	A	169	GLY	0	-0.067	-0.048	2.983	-0.148	-0.375	0.508	0.849	-1.131	-0.004
169	A	170	VAL	0	0.013	0.018	4.039	1.900	1.959	0.001	-0.012	-0.048	0.000
170	A	171	ASP	-1	-0.731	-0.844	7.132	-20.678	-20.678	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.080	-0.053	9.406	0.472	0.472	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.060	-0.046	12.328	1.340	1.340	0.000	0.000	0.000	0.000
173	A	174	HIS	1	0.801	0.903	12.990	17.969	17.969	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.015	0.006	12.333	0.049	0.049	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.020	-0.005	17.151	0.310	0.310	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.008	-0.005	19.958	0.110	0.110	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.034	-0.033	19.070	-0.525	-0.525	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.014	0.022	13.350	0.232	0.232	0.000	0.000	0.000	0.000
179	A	180	HIS	0	-0.011	0.002	17.706	0.125	0.125	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.039	0.003	12.499	-0.624	-0.624	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.001	0.009	19.735	0.695	0.695	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.000	0.002	20.055	-0.630	-0.630	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.008	0.001	18.488	0.436	0.436	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.068	-0.048	21.438	0.055	0.055	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.011	-0.019	24.034	0.402	0.402	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.873	-0.917	20.479	-14.913	-14.913	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.841	0.901	22.419	11.579	11.579	0.000	0.000	0.000	0.000
188	A	189	TYR	0	0.081	0.039	21.517	-0.357	-0.357	0.000	0.000	0.000	0.000
189	A	190	TRP	0	-0.003	-0.012	13.941	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.060	-0.021	19.988	0.469	0.469	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.030	0.019	21.006	-0.415	-0.415	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.028	0.013	23.997	0.378	0.378	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.033	-0.016	26.731	-0.196	-0.196	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.840	-0.924	29.339	-9.710	-9.710	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.022	-0.001	31.823	0.348	0.348	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.020	0.005	32.113	-0.252	-0.252	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.053	-0.027	34.082	0.314	0.314	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.069	0.045	35.133	-0.202	-0.202	0.000	0.000	0.000	0.000
199	A	200	ASN	0	0.010	0.008	37.239	0.037	0.037	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.021	-0.012	37.236	0.113	0.113	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.080	-0.035	38.206	0.209	0.209	0.000	0.000	0.000	0.000
202	A	203	THR	0	0.012	-0.001	38.366	-0.083	-0.083	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.002	-0.001	37.482	0.158	0.158	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.032	-0.018	36.971	0.140	0.140	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.080	-0.004	31.908	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.927	-0.939	34.451	-7.729	-7.729	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.002	-0.018	34.585	0.046	0.046	0.000	0.000	0.000	0.000
208	A	211	GLN	0	0.079	0.047	27.973	-0.539	-0.539	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.028	0.019	25.457	0.318	0.318	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.024	-0.008	23.403	-0.324	-0.324	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.003	0.002	18.444	0.310	0.310	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.844	-0.898	19.279	-12.995	-12.995	0.000	0.000	0.000	0.000
213	A	216	THR	0	0.032	-0.012	16.185	0.396	0.396	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.006	0.018	19.544	0.070	0.070	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.060	-0.040	22.341	0.692	0.692	0.000	0.000	0.000	0.000
216	A	219	SER	0	0.038	0.035	24.262	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.807	0.888	25.830	9.953	9.953	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.020	0.009	27.245	-0.267	-0.267	0.000	0.000	0.000	0.000
219	A	222	VAL	0	-0.006	-0.006	28.660	0.337	0.337	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.015	0.009	30.562	-0.215	-0.215	0.000	0.000	0.000	0.000
221	A	224	PRO	0	0.010	0.004	33.156	0.160	0.160	0.000	0.000	0.000	0.000
222	A	225	VAL	0	0.012	-0.012	35.875	0.179	0.179	0.000	0.000	0.000	0.000
223	A	226	SER	0	-0.073	-0.029	38.710	0.190	0.190	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.044	0.012	37.452	0.120	0.120	0.000	0.000	0.000	0.000
225	A	228	LEU	0	0.024	0.022	36.005	0.083	0.083	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.046	0.020	38.530	0.072	0.072	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.086	-0.031	41.195	0.354	0.354	0.000	0.000	0.000	0.000
228	A	231	ILE	0	0.077	0.046	35.915	0.079	0.079	0.000	0.000	0.000	0.000
229	A	232	MET	0	0.023	0.005	37.657	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.798	0.879	40.968	6.692	6.692	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.911	-0.954	40.522	-6.963	-6.963	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.056	-0.029	37.484	0.049	0.049	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.022	-0.002	40.938	0.030	0.030	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.011	0.007	40.578	0.076	0.076	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.083	-0.066	42.714	0.202	0.202	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.887	-0.935	42.827	-6.979	-6.979	0.000	0.000	0.000	0.000
237	A	240	ASN	0	-0.076	-0.052	41.718	0.244	0.244	0.000	0.000	0.000	0.000
238	A	242	GLN	0	-0.038	-0.037	41.420	0.047	0.047	0.000	0.000	0.000	0.000
239	A	243	GLY	0	-0.069	-0.017	41.910	-0.068	-0.068	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.789	-0.875	37.988	-7.674	-7.674	0.000	0.000	0.000	0.000
241	A	245	MET	0	-0.010	0.000	38.729	0.236	0.236	0.000	0.000	0.000	0.000
242	A	246	MET	0	-0.005	0.018	39.217	-0.160	-0.160	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.071	0.034	40.937	0.109	0.109	0.000	0.000	0.000	0.000
244	A	248	ASN	0	-0.066	-0.033	42.286	0.039	0.039	0.000	0.000	0.000	0.000
245	A	249	CYS	0	0.041	0.025	37.809	-0.208	-0.208	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.025	-0.018	42.162	0.171	0.171	0.000	0.000	0.000	0.000
247	A	251	SER	0	-0.039	-0.031	43.283	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.057	0.019	37.094	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.033	-0.017	38.421	-0.093	-0.093	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.072	-0.039	39.780	0.048	0.048	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.003	0.028	38.209	0.104	0.104	0.000	0.000	0.000	0.000
252	A	256	PRO	0	-0.022	-0.015	38.198	-0.111	-0.111	0.000	0.000	0.000	0.000
253	A	257	ASP	-1	-0.814	-0.899	32.401	-8.996	-8.996	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.020	-0.003	32.190	0.222	0.222	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.053	-0.035	30.713	-0.232	-0.232	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.065	0.018	27.838	0.248	0.248	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.075	-0.038	28.670	-0.127	-0.127	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.037	0.015	23.485	0.029	0.029	0.000	0.000	0.000	0.000
259	A	263	ASN	0	0.006	-0.008	23.509	0.082	0.082	0.000	0.000	0.000	0.000
260	A	264	GLY	0	-0.034	-0.005	26.946	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.064	-0.035	25.128	0.337	0.337	0.000	0.000	0.000	0.000
262	A	266	LYS	1	0.925	0.968	27.772	8.612	8.612	0.000	0.000	0.000	0.000
263	A	267	GLN	0	0.011	0.005	22.219	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	268	PRO	0	-0.032	-0.014	27.349	0.147	0.147	0.000	0.000	0.000	0.000
265	A	269	LEU	0	0.039	0.039	26.586	-0.450	-0.450	0.000	0.000	0.000	0.000
266	A	270	PRO	0	0.045	0.037	28.831	0.314	0.314	0.000	0.000	0.000	0.000
267	A	271	PRO	0	0.056	0.009	31.517	-0.174	-0.174	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.088	-0.055	30.872	0.020	0.020	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.004	0.020	27.286	-0.170	-0.170	0.000	0.000	0.000	0.000
270	A	274	TYR	0	-0.036	-0.031	28.626	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	275	ILE	0	-0.077	-0.029	31.238	0.202	0.202	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.746	-0.851	29.347	-9.783	-9.783	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.006	-0.013	33.000	0.279	0.279	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.889	-0.934	33.375	-8.476	-8.476	0.000	0.000	0.000	0.000
275	A	279	GLN	0	-0.077	-0.056	36.024	0.332	0.332	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.050	-0.031	39.139	0.126	0.126	0.000	0.000	0.000	0.000
277	A	281	PHE	0	-0.004	0.003	39.742	0.194	0.194	0.000	0.000	0.000	0.000
278	A	283	THR	0	0.029	0.002	35.366	0.241	0.241	0.000	0.000	0.000	0.000
279	A	284	SER	0	0.020	0.004	35.259	-0.210	-0.210	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.010	0.016	31.523	0.029	0.029	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.066	-0.045	31.007	-0.268	-0.268	0.000	0.000	0.000	0.000
282	A	287	GLY	0	0.042	0.017	33.217	0.167	0.167	0.000	0.000	0.000	0.000
283	A	288	SER	0	-0.026	-0.009	34.181	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	289	SER	0	-0.026	-0.045	32.363	-0.214	-0.214	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.009	0.007	32.758	0.256	0.256	0.000	0.000	0.000	0.000
286	A	291	VAL	0	-0.019	0.000	28.659	0.086	0.086	0.000	0.000	0.000	0.000
287	A	292	PRO	0	-0.013	-0.017	32.008	0.072	0.072	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.037	0.035	32.250	-0.243	-0.243	0.000	0.000	0.000	0.000
289	A	294	ASN	0	-0.081	-0.046	31.836	0.048	0.048	0.000	0.000	0.000	0.000
290	A	295	THR	0	-0.018	-0.023	31.456	0.038	0.038	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.027	-0.015	34.733	0.124	0.124	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.818	-0.907	33.813	-8.275	-8.275	0.000	0.000	0.000	0.000
293	A	298	LEU	0	-0.032	-0.010	28.696	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	299	TRP	0	0.031	0.006	28.850	0.295	0.295	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.015	-0.010	25.319	-0.261	-0.261	0.000	0.000	0.000	0.000
296	A	301	PHE	0	-0.026	-0.022	23.208	0.338	0.338	0.000	0.000	0.000	0.000
297	A	302	GLY	0	0.106	0.050	22.468	-0.516	-0.516	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.809	-0.935	21.375	-12.178	-12.178	0.000	0.000	0.000	0.000
299	A	304	VAL	0	-0.046	-0.017	22.870	-0.151	-0.151	0.000	0.000	0.000	0.000
300	A	305	PHE	0	-0.032	-0.013	21.759	0.092	0.092	0.000	0.000	0.000	0.000
301	A	306	LEU	0	-0.026	-0.020	18.299	-0.262	-0.262	0.000	0.000	0.000	0.000
302	A	307	ARG	1	0.822	0.924	19.204	10.249	10.249	0.000	0.000	0.000	0.000
303	A	308	ASN	0	-0.039	-0.014	21.693	0.388	0.388	0.000	0.000	0.000	0.000
304	A	309	TYR	0	-0.116	-0.084	19.935	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	310	TYR	0	0.020	-0.014	10.147	-0.526	-0.526	0.000	0.000	0.000	0.000
306	A	311	THR	0	0.006	0.006	14.647	0.147	0.147	0.000	0.000	0.000	0.000
307	A	312	ILE	0	0.009	-0.006	10.511	-1.083	-1.083	0.000	0.000	0.000	0.000
308	A	313	TYR	0	0.023	0.016	11.222	1.302	1.302	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.791	-0.882	10.689	-23.473	-23.473	0.000	0.000	0.000	0.000
310	A	315	ARG	1	0.837	0.875	11.662	20.866	20.866	0.000	0.000	0.000	0.000
311	A	316	THR	0	-0.040	-0.019	11.101	-0.217	-0.217	0.000	0.000	0.000	0.000
312	A	317	ASN	0	-0.150	-0.100	13.575	1.738	1.738	0.000	0.000	0.000	0.000
313	A	318	ASN	0	-0.004	0.022	16.232	0.127	0.127	0.000	0.000	0.000	0.000
314	A	319	LYS	1	0.861	0.963	14.691	18.992	18.992	0.000	0.000	0.000	0.000
315	A	320	VAL	0	0.062	0.033	15.540	-0.993	-0.993	0.000	0.000	0.000	0.000
316	A	321	GLY	0	-0.025	-0.017	15.665	0.519	0.519	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.002	-0.004	16.174	-0.274	-0.274	0.000	0.000	0.000	0.000
318	A	323	ALA	0	0.014	0.008	16.832	0.297	0.297	0.000	0.000	0.000	0.000
319	A	324	PRO	0	-0.027	-0.013	18.739	-0.118	-0.118	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.059	0.034	18.756	-0.456	-0.456	0.000	0.000	0.000	0.000
321	A	326	ALA	0	-0.043	-0.010	18.678	0.612	0.612	0.000	0.000	0.000	0.000

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