FMO DATABASE

FMODB ID: K3N43

Calculation Name: 4I8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I8O

Chain ID: A

ChEMBL ID:

UniProt ID: P52129

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5130949.679756
FMO2-HF: Nuclear repulsion	4995420.209366
FMO2-HF: Total energy	-135529.47039
FMO2-MP2: Total energy	-135925.303308

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:5:ARG)

Summations of interaction energy for fragment #1(A:5: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.
-215.454	-197.77	19.369	-15.566	-21.485	-0.162

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / 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	7	TYR	0	0.024	-0.028	2.583	-3.006	2.666	2.181	-2.648	-5.204	-0.014
4	A	8	LYS	1	0.926	0.952	4.804	25.488	25.567	-0.001	-0.004	-0.074	0.000
5	A	9	ASN	0	-0.078	-0.052	8.173	-0.930	-0.930	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.047	0.041	5.734	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	11	ASN	0	0.017	-0.002	9.681	2.296	2.296	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.010	0.011	9.208	0.041	0.041	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.078	0.034	12.736	1.451	1.451	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.860	0.910	16.111	16.788	16.788	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.016	-0.004	17.261	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.045	0.017	16.201	1.258	1.258	0.000	0.000	0.000	0.000
13	A	17	ILE	0	-0.005	0.019	13.238	-0.511	-0.511	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.845	-0.913	15.087	-15.321	-15.321	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.011	-0.008	17.444	0.084	0.084	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.828	-0.912	12.352	-23.257	-23.257	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.039	-0.025	13.152	-1.252	-1.252	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.828	0.898	14.169	14.488	14.488	0.000	0.000	0.000	0.000
19	A	23	GLN	0	0.056	0.032	15.460	-0.230	-0.230	0.000	0.000	0.000	0.000
20	A	24	PHE	0	-0.003	0.013	9.433	0.026	0.026	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.021	-0.041	13.249	0.363	0.363	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.964	-0.971	15.568	-14.074	-14.074	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.001	0.000	14.066	1.431	1.431	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.862	0.946	10.856	25.135	25.135	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.055	-0.015	15.860	0.685	0.685	0.000	0.000	0.000	0.000
26	A	30	TYR	0	-0.124	-0.088	12.904	1.075	1.075	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.010	-0.024	18.574	0.649	0.649	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.006	-0.002	18.663	-0.552	-0.552	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.044	-0.021	20.711	0.428	0.428	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.033	-0.038	21.107	0.589	0.589	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.060	0.022	18.269	-0.884	-0.884	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.002	0.017	20.757	0.719	0.719	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.022	0.018	20.980	-0.726	-0.726	0.000	0.000	0.000	0.000
34	A	38	MET	0	-0.021	0.001	17.302	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	39	PRO	0	-0.004	-0.010	21.861	0.527	0.527	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.017	-0.003	24.326	-0.217	-0.217	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.050	0.011	25.990	0.120	0.120	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.885	0.962	17.665	14.699	14.699	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.056	0.025	20.412	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.031	0.002	17.955	-0.765	-0.765	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.037	-0.002	16.513	0.804	0.804	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.863	0.910	16.594	14.449	14.449	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.012	0.009	14.867	0.912	0.912	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.026	-0.016	16.256	-0.728	-0.728	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.027	0.014	12.019	0.954	0.954	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.005	-0.012	17.646	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	51	ARG	1	1.002	1.014	18.234	15.837	15.837	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.048	0.019	20.727	0.025	0.025	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.008	0.005	23.247	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.050	-0.012	18.086	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.036	0.017	20.340	0.722	0.722	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.009	0.004	19.095	-0.721	-0.721	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.010	0.014	14.070	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.055	-0.034	15.981	1.005	1.005	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.012	0.014	10.764	-0.866	-0.866	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.824	-0.891	13.351	-16.152	-16.152	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.008	0.001	11.893	-1.707	-1.707	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.012	-0.013	13.202	1.663	1.663	0.000	0.000	0.000	0.000
59	A	63	TYR	0	0.006	0.002	14.373	-0.528	-0.528	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.064	-0.047	12.996	1.304	1.304	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.002	-0.011	17.306	0.139	0.139	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.831	-0.898	16.514	-16.644	-16.644	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.009	-0.002	18.572	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.029	0.024	12.968	-1.033	-1.033	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.013	-0.015	11.716	1.816	1.816	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.020	0.004	9.580	-2.203	-2.203	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.000	0.013	6.800	2.049	2.049	0.000	0.000	0.000	0.000
68	A	72	GLN	0	0.019	0.008	8.193	-3.078	-3.078	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.074	0.029	5.759	0.946	0.946	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.043	-0.018	8.751	1.574	1.574	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.052	-0.037	12.068	2.020	2.020	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.031	0.020	15.465	-0.566	-0.566	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.001	-0.013	18.090	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	78	ASN	0	-0.020	-0.013	15.687	-0.485	-0.485	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.931	0.970	11.931	17.995	17.995	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.023	0.021	10.872	-1.780	-1.780	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.044	0.038	10.400	-1.673	-1.673	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.009	-0.011	10.916	-1.132	-1.132	0.000	0.000	0.000	0.000
79	A	83	GLN	0	-0.050	-0.031	4.081	5.247	5.364	-0.001	-0.010	-0.106	0.000
80	A	84	GLU	-1	-0.819	-0.872	5.942	-31.332	-31.332	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.005	0.010	7.069	-2.252	-2.252	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.032	-0.029	5.961	-0.459	-0.459	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.795	-0.868	1.794	-104.530	-105.538	11.968	-5.664	-5.297	-0.063
84	A	88	HIS	0	0.015	0.014	3.593	-4.162	-3.845	0.001	-0.086	-0.231	-0.001
85	A	89	LEU	0	-0.008	-0.016	6.357	1.508	1.508	0.000	0.000	0.000	0.000
86	A	90	PHE	0	-0.055	-0.009	2.938	-6.359	-1.904	4.036	-2.120	-6.371	-0.021
87	A	91	GLU	-1	-0.896	-0.965	2.379	-87.911	-79.891	1.186	-5.034	-4.172	-0.063
88	A	92	THR	0	-0.077	-0.038	5.359	5.299	5.331	-0.001	0.000	-0.030	0.000
89	A	93	ILE	0	-0.048	-0.014	7.550	4.040	4.040	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.041	0.020	8.247	-2.733	-2.733	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.065	0.014	7.174	0.087	0.087	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.051	0.024	8.818	0.563	0.563	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.894	-0.945	10.801	-19.717	-19.717	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.079	-0.043	6.044	0.432	0.432	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.888	-0.908	10.147	-18.566	-18.566	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.058	-0.041	13.277	0.720	0.720	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.001	0.006	16.267	0.213	0.213	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.025	-0.006	19.821	0.516	0.516	0.000	0.000	0.000	0.000
99	A	103	MET	0	0.013	0.037	22.636	0.269	0.269	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.003	-0.001	25.371	0.230	0.230	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.015	0.005	28.863	0.020	0.020	0.000	0.000	0.000	0.000
102	A	106	GLN	0	-0.016	-0.031	31.592	0.212	0.212	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.007	0.015	35.206	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.025	0.016	33.903	0.056	0.056	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.049	0.012	38.272	0.093	0.093	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.720	-0.841	39.445	-7.799	-7.799	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.022	-0.018	40.261	-0.145	-0.145	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.022	-0.009	39.146	0.024	0.024	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.022	-0.007	34.475	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.015	0.007	36.313	-0.207	-0.207	0.000	0.000	0.000	0.000
111	A	115	PRO	0	0.041	0.018	37.696	-0.123	-0.123	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.003	0.008	32.511	-0.121	-0.121	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.034	-0.011	31.948	-0.314	-0.314	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.934	-0.977	33.971	-8.065	-8.065	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.035	-0.012	34.291	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.040	-0.048	30.082	-0.283	-0.283	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.041	-0.013	30.967	-0.310	-0.310	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.795	-0.879	32.908	-8.448	-8.448	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.982	-1.002	28.686	-10.788	-10.788	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.014	-0.016	29.583	0.026	0.026	0.000	0.000	0.000	0.000
121	A	125	HIS	0	-0.036	-0.002	23.767	0.342	0.342	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.051	-0.028	25.359	-0.514	-0.514	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.845	-0.907	28.826	-9.333	-9.333	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.032	-0.028	29.960	-0.374	-0.374	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.942	0.983	29.643	10.189	10.189	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.828	-0.918	33.372	-8.055	-8.055	0.000	0.000	0.000	0.000
127	A	131	HIS	0	-0.074	-0.032	31.628	0.007	0.007	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.038	-0.037	34.151	0.117	0.117	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.839	0.874	36.597	7.569	7.569	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.011	0.007	39.149	0.140	0.140	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.008	-0.006	41.805	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	136	HIS	0	-0.015	-0.004	39.732	0.039	0.039	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.012	-0.011	34.600	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.006	0.020	36.835	0.122	0.122	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.047	-0.019	31.040	-0.220	-0.220	0.000	0.000	0.000	0.000
136	A	140	TRP	0	0.064	0.025	32.122	0.144	0.144	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.821	0.921	26.673	10.844	10.844	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.027	0.015	26.920	0.289	0.289	0.000	0.000	0.000	0.000
139	A	143	ILE	0	-0.003	-0.022	25.681	-0.370	-0.370	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.040	0.030	23.031	0.079	0.079	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.026	-0.028	23.414	-0.451	-0.451	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.011	-0.002	22.789	-0.261	-0.261	0.000	0.000	0.000	0.000
143	A	147	TYR	0	-0.053	-0.051	18.474	-0.665	-0.665	0.000	0.000	0.000	0.000
144	A	148	GLN	0	0.005	-0.009	16.380	1.111	1.111	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.835	-0.929	18.809	-15.805	-15.805	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.906	-0.965	20.614	-11.234	-11.234	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.057	-0.007	22.037	-0.406	-0.406	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.009	-0.019	24.205	0.618	0.618	0.000	0.000	0.000	0.000
149	A	153	VAL	0	0.015	0.013	26.683	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.013	-0.006	29.407	0.299	0.299	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.004	0.019	32.001	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	156	HIS	0	-0.013	-0.015	31.377	0.399	0.399	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.033	0.007	36.626	0.062	0.062	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.016	-0.008	40.162	0.052	0.052	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.050	-0.028	37.357	0.003	0.003	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.026	0.029	38.749	0.009	0.009	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.874	0.946	33.385	8.251	8.251	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.057	0.028	31.369	0.025	0.025	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.038	-0.022	26.440	0.132	0.132	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.023	0.015	24.515	0.035	0.035	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.027	-0.032	22.983	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.044	0.025	20.341	0.300	0.300	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.951	0.991	13.166	19.170	19.170	0.000	0.000	0.000	0.000
164	A	168	PRO	0	-0.026	0.012	15.781	0.841	0.841	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.001	-0.012	14.901	-0.617	-0.617	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.071	0.024	18.530	0.710	0.710	0.000	0.000	0.000	0.000
167	A	171	CYS	0	-0.001	0.011	21.349	0.817	0.817	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.023	-0.022	21.241	0.621	0.621	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.897	0.945	16.489	17.073	17.073	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.061	0.050	23.256	0.465	0.465	0.000	0.000	0.000	0.000
171	A	175	PHE	0	0.017	0.010	26.488	0.495	0.495	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.020	-0.043	24.883	0.374	0.374	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.045	-0.018	26.988	0.355	0.355	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.038	-0.032	28.445	0.511	0.511	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.025	0.005	30.171	0.344	0.344	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.008	-0.005	29.585	0.277	0.277	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.074	-0.040	31.594	0.130	0.130	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.015	-0.005	34.933	0.260	0.260	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.055	0.006	30.647	0.147	0.147	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.897	-0.943	34.808	-8.612	-8.612	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.016	-0.013	32.136	-0.204	-0.204	0.000	0.000	0.000	0.000
182	A	186	GLN	0	0.055	0.009	31.705	-0.267	-0.267	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.012	0.019	30.214	-0.349	-0.349	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.008	-0.006	29.284	-0.395	-0.395	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.783	-0.916	26.946	-11.023	-11.023	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.833	0.930	25.742	9.997	9.997	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.006	-0.008	24.588	-0.553	-0.553	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.069	-0.024	23.550	-0.540	-0.540	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.019	-0.012	21.250	-0.602	-0.602	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.776	0.880	15.557	16.297	16.297	0.000	0.000	0.000	0.000
191	A	195	GLN	0	-0.002	-0.010	18.402	0.076	0.076	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.863	-0.945	21.978	-10.668	-10.668	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.940	-0.948	24.537	-10.251	-10.251	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.033	-0.014	26.146	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.966	0.977	26.960	10.549	10.549	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.047	0.022	29.378	0.340	0.340	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.023	-0.022	30.981	0.090	0.090	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.069	-0.029	32.355	0.308	0.308	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.007	0.007	31.895	0.138	0.138	0.000	0.000	0.000	0.000
200	A	204	GLN	0	-0.011	-0.014	34.947	0.245	0.245	0.000	0.000	0.000	0.000
201	A	205	GLN	0	0.051	0.006	37.003	0.072	0.072	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.781	-0.863	39.044	-7.062	-7.062	0.000	0.000	0.000	0.000
203	A	207	VAL	0	0.018	0.019	37.773	0.045	0.045	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.014	0.009	35.700	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.824	0.888	37.083	6.975	6.975	0.000	0.000	0.000	0.000
206	A	210	THR	0	0.013	0.006	40.089	0.108	0.108	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.004	0.017	32.191	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.019	0.003	36.618	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.017	0.014	38.371	0.017	0.017	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.070	-0.053	39.634	0.158	0.158	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.070	-0.036	35.671	0.022	0.022	0.000	0.000	0.000	0.000
212	A	216	MET	0	-0.048	-0.017	37.130	0.058	0.058	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.011	0.005	41.086	0.128	0.128	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.883	-0.944	44.318	-6.462	-6.462	0.000	0.000	0.000	0.000
215	A	219	ALA	0	-0.048	-0.019	42.972	0.093	0.093	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.133	-0.142	42.360	0.041	0.041	0.000	0.000	0.000	0.000
217	A	221	PRO	0	-0.016	-0.007	44.646	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	222	HIS	0	-0.012	-0.009	46.721	0.118	0.118	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.035	-0.005	40.352	-0.096	-0.096	0.000	0.000	0.000	0.000
220	A	224	HIS	0	0.035	0.022	43.057	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.077	0.034	42.846	-0.168	-0.168	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.021	-0.020	40.602	-0.202	-0.202	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.007	0.001	38.594	-0.229	-0.229	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.773	-0.811	38.085	-7.484	-7.484	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.956	0.971	37.369	8.012	8.012	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.040	-0.012	32.526	-0.224	-0.224	0.000	0.000	0.000	0.000
227	A	231	LEU	0	0.046	0.009	33.822	-0.307	-0.307	0.000	0.000	0.000	0.000
228	A	232	VAL	0	0.031	0.020	33.984	-0.234	-0.234	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.022	-0.017	33.521	-0.105	-0.105	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.029	0.002	30.257	-0.277	-0.277	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.050	-0.014	29.571	-0.382	-0.382	0.000	0.000	0.000	0.000
232	A	236	CYS	0	-0.042	-0.028	30.631	-0.089	-0.089	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.002	0.001	25.947	-0.179	-0.179	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.814	0.893	25.838	10.336	10.336	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.054	-0.029	26.272	-0.237	-0.237	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.021	-0.004	27.743	0.013	0.013	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.043	-0.003	22.562	-0.174	-0.174	0.000	0.000	0.000	0.000
238	A	242	PRO	0	-0.010	0.003	20.548	0.065	0.065	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.919	-0.974	16.787	-17.215	-17.215	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.064	-0.031	15.972	-0.380	-0.380	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.000	0.006	11.209	-0.061	-0.061	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.809	-0.900	13.044	-18.211	-18.211	0.000	0.000	0.000	0.000
243	A	247	TYR	0	0.059	0.023	15.277	0.843	0.843	0.000	0.000	0.000	0.000
244	A	248	CYS	0	-0.049	-0.037	17.194	1.184	1.184	0.000	0.000	0.000	0.000
245	A	249	MET	0	0.023	0.013	19.751	0.403	0.403	0.000	0.000	0.000	0.000
246	A	250	LEU	0	0.011	0.008	21.965	0.686	0.686	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.040	-0.018	23.965	0.567	0.567	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.009	-0.024	23.803	0.267	0.267	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.006	0.014	27.450	0.356	0.356	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.753	-0.849	29.276	-9.899	-9.899	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.001	0.012	26.359	0.346	0.346	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.976	0.991	30.712	9.121	9.121	0.000	0.000	0.000	0.000
253	A	257	THR	0	-0.005	-0.026	32.755	0.403	0.403	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.023	-0.006	32.262	0.291	0.291	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.903	-0.951	34.185	-8.859	-8.859	0.000	0.000	0.000	0.000
256	A	260	GLY	0	-0.012	-0.018	35.983	0.231	0.231	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.012	-0.011	38.710	0.242	0.242	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.007	0.006	37.525	0.223	0.223	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.930	0.969	37.992	8.360	8.360	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.041	-0.013	41.783	0.247	0.247	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.905	0.959	43.667	7.090	7.090	0.000	0.000	0.000	0.000
262	A	266	MET	0	-0.025	-0.005	42.148	0.051	0.051	0.000	0.000	0.000	0.000
263	A	267	SER	0	0.015	0.011	45.591	0.183	0.183	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.005	0.006	47.578	0.155	0.155	0.000	0.000	0.000	0.000
265	A	269	LEU	0	-0.092	-0.050	47.100	0.122	0.122	0.000	0.000	0.000	0.000
266	A	270	GLY	0	0.005	0.015	50.459	0.038	0.038	0.000	0.000	0.000	0.000
267	A	271	MET	0	-0.057	-0.022	46.060	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	272	PRO	0	0.004	0.014	45.968	-0.157	-0.157	0.000	0.000	0.000	0.000
269	A	273	VAL	0	0.010	0.017	39.949	-0.045	-0.045	0.000	0.000	0.000	0.000
270	A	274	GLN	0	-0.029	-0.007	43.135	-0.131	-0.131	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.050	-0.017	36.592	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.054	0.013	39.403	0.238	0.238	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.019	-0.011	38.661	-0.183	-0.183	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.035	0.019	38.230	-0.188	-0.188	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.030	-0.021	36.051	0.199	0.199	0.000	0.000	0.000	0.000
276	A	280	GLY	0	0.049	0.032	38.217	0.119	0.119	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.014	-0.022	38.883	0.134	0.134	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.072	-0.052	41.637	0.250	0.250	0.000	0.000	0.000	0.000
279	A	283	PHE	0	-0.027	-0.019	38.625	0.071	0.071	0.000	0.000	0.000	0.000
280	A	284	ASP	-1	-0.794	-0.884	39.957	-7.409	-7.409	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.892	0.929	31.104	9.700	9.700	0.000	0.000	0.000	0.000
282	A	286	PRO	0	-0.013	0.012	37.067	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	287	ALA	0	0.041	0.022	33.858	-0.218	-0.218	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.039	-0.019	29.891	-0.090	-0.090	0.000	0.000	0.000	0.000
285	A	289	HIS	0	0.018	0.019	31.429	-0.397	-0.397	0.000	0.000	0.000	0.000
286	A	290	TYR	0	0.005	-0.013	30.938	0.194	0.194	0.000	0.000	0.000	0.000
287	A	291	ILE	0	-0.016	-0.022	36.482	0.053	0.053	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.010	-0.001	40.244	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.853	0.946	42.042	7.595	7.595	0.000	0.000	0.000	0.000
290	A	294	PRO	0	0.007	0.011	45.406	0.119	0.119	0.000	0.000	0.000	0.000
291	A	295	GLN	0	0.015	-0.009	47.885	0.056	0.056	0.000	0.000	0.000	0.000
292	A	296	PHE	0	0.050	0.014	46.572	0.097	0.097	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.012	0.001	46.835	0.060	0.060	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.009	0.003	48.654	0.066	0.066	0.000	0.000	0.000	0.000
295	A	299	THR	0	-0.080	-0.039	51.052	0.111	0.111	0.000	0.000	0.000	0.000
296	A	300	LEU	0	-0.038	-0.012	47.301	0.009	0.009	0.000	0.000	0.000	0.000
297	A	301	ARG	1	0.900	0.933	50.350	6.272	6.272	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.063	0.008	48.308	-0.126	-0.126	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.845	-0.904	46.404	-6.662	-6.662	0.000	0.000	0.000	0.000
300	A	304	GLN	0	0.019	0.006	45.172	-0.103	-0.103	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.041	0.031	44.102	-0.192	-0.192	0.000	0.000	0.000	0.000
302	A	306	ASN	0	0.003	-0.002	42.064	-0.243	-0.243	0.000	0.000	0.000	0.000
303	A	307	ILE	0	0.010	0.019	40.510	-0.252	-0.252	0.000	0.000	0.000	0.000
304	A	308	ILE	0	0.018	0.007	39.753	-0.234	-0.234	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.007	-0.005	39.056	-0.212	-0.212	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.041	-0.011	35.569	-0.324	-0.324	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.001	0.001	34.893	-0.322	-0.322	0.000	0.000	0.000	0.000
308	A	312	TYR	0	0.007	0.000	34.521	-0.341	-0.341	0.000	0.000	0.000	0.000
309	A	313	THR	0	0.004	-0.006	31.847	-0.270	-0.270	0.000	0.000	0.000	0.000
310	A	314	PHE	0	-0.017	-0.010	28.769	-0.386	-0.386	0.000	0.000	0.000	0.000
311	A	315	PHE	0	-0.014	-0.007	29.481	-0.402	-0.402	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.005	-0.002	29.457	-0.578	-0.578	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.031	0.013	25.783	-0.330	-0.330	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.856	-0.927	24.377	-13.002	-13.002	0.000	0.000	0.000	0.000
315	A	319	ARG	1	0.922	0.976	24.368	9.881	9.881	0.000	0.000	0.000	0.000
316	A	320	HIS	0	-0.003	0.016	23.674	0.029	0.029	0.000	0.000	0.000	0.000
317	A	321	SER	0	-0.012	-0.017	20.017	-0.508	-0.508	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.044	-0.027	20.243	-0.784	-0.784	0.000	0.000	0.000	0.000
319	A	323	PHE	0	-0.022	-0.019	20.659	-0.604	-0.604	0.000	0.000	0.000	0.000
320	A	324	HIS	0	0.068	0.078	20.927	-0.439	-0.439	0.000	0.000	0.000	0.000
321	A	325	MET	0	-0.097	-0.029	15.279	-0.279	-0.279	0.000	0.000	0.000	0.000
322	A	326	GLU	-1	-0.958	-0.954	15.625	-16.506	-16.506	0.000	0.000	0.000	0.000
323	A	336	SER	0	0.008	-0.012	18.912	-0.293	-0.293	0.000	0.000	0.000	0.000
324	A	337	ASP	-1	-0.810	-0.896	14.956	-18.155	-18.155	0.000	0.000	0.000	0.000
325	A	338	MET	0	0.015	0.007	18.370	0.382	0.382	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.020	-0.009	21.504	0.594	0.594	0.000	0.000	0.000	0.000
327	A	340	ARG	1	0.988	0.989	18.736	15.756	15.756	0.000	0.000	0.000	0.000
328	A	341	LEU	0	-0.034	-0.002	21.629	0.480	0.480	0.000	0.000	0.000	0.000
329	A	342	MET	0	0.040	0.015	23.197	0.455	0.455	0.000	0.000	0.000	0.000
330	A	343	GLY	0	0.001	0.011	25.691	0.484	0.484	0.000	0.000	0.000	0.000
331	A	344	LYS	1	0.821	0.889	21.922	13.526	13.526	0.000	0.000	0.000	0.000
332	A	345	ALA	0	0.033	0.013	26.993	0.346	0.346	0.000	0.000	0.000	0.000
333	A	346	THR	0	0.040	0.028	29.067	0.471	0.471	0.000	0.000	0.000	0.000
334	A	347	ARG	1	0.909	0.951	27.221	10.966	10.966	0.000	0.000	0.000	0.000
335	A	348	ALA	0	0.003	0.007	30.559	0.300	0.300	0.000	0.000	0.000	0.000
336	A	349	TRP	0	-0.018	-0.027	31.679	0.320	0.320	0.000	0.000	0.000	0.000
337	A	350	GLY	0	0.005	0.008	35.042	0.286	0.286	0.000	0.000	0.000	0.000
338	A	351	ILE	0	0.007	0.005	33.409	0.225	0.225	0.000	0.000	0.000	0.000
339	A	352	ILE	0	-0.007	-0.008	34.731	0.228	0.228	0.000	0.000	0.000	0.000
340	A	353	LYS	1	0.989	0.988	38.361	7.812	7.812	0.000	0.000	0.000	0.000
341	A	354	ASP	-1	-0.878	-0.942	40.352	-7.473	-7.473	0.000	0.000	0.000	0.000
342	A	355	LEU	0	-0.116	-0.057	38.385	0.192	0.192	0.000	0.000	0.000	0.000
343	A	356	TYR	0	-0.015	-0.017	41.266	0.193	0.193	0.000	0.000	0.000	0.000
344	A	357	ILE	0	-0.053	-0.001	44.416	0.218	0.218	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)