FMO DATABASE

FMODB ID: N93QQ

Calculation Name: 1SE8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SE8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RY51

Base Structure: X-ray

Registration Date: 2023-06-21

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2590656.10863
FMO2-HF: Nuclear repulsion	2502249.81031
FMO2-HF: Total energy	-88406.298321
FMO2-MP2: Total energy	-88662.650159

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-89.518	-88.597	17.655	-8.231	-10.347	-0.07

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.922 / q_NPA : 0.951

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	5	MET	0	-0.051	-0.025	3.476	1.652	4.133	-0.004	-1.224	-1.253	0.008
4	A	6	ASN	0	0.002	-0.013	6.551	0.293	0.293	0.000	0.000	0.000	0.000
5	A	7	HIS	0	0.045	0.033	8.408	0.146	0.146	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.003	-0.008	12.776	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.030	-0.025	14.668	0.112	0.112	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.048	-0.019	19.245	0.139	0.139	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.012	0.001	22.845	0.205	0.205	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.038	0.006	26.173	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.011	0.009	28.891	0.111	0.111	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.015	-0.003	28.901	-0.358	-0.358	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.008	-0.008	31.785	0.310	0.310	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.938	0.956	32.897	9.526	9.526	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.813	-0.901	33.944	-8.360	-8.360	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.058	-0.024	30.397	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.840	-0.895	31.376	-8.459	-8.459	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.015	-0.001	29.723	-0.380	-0.380	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.800	0.879	30.756	9.020	9.020	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.011	-0.023	30.256	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.001	0.007	26.435	0.157	0.157	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.041	0.015	29.889	0.248	0.248	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.055	-0.036	28.216	0.114	0.114	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.035	0.026	30.331	0.046	0.046	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.068	-0.020	23.005	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.028	0.018	27.497	0.017	0.017	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.006	-0.021	25.304	-0.553	-0.553	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.048	0.025	26.067	0.367	0.367	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.852	-0.923	25.899	-11.502	-11.502	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.042	0.032	26.991	0.478	0.478	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.053	-0.031	27.229	-0.359	-0.359	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.024	0.031	25.443	0.372	0.372	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.007	-0.007	27.859	-0.331	-0.331	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.050	0.021	29.652	0.262	0.262	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.783	-0.866	29.925	-9.270	-9.270	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.763	-0.857	26.443	-12.060	-12.060	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.925	0.959	29.400	9.438	9.438	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.016	0.014	24.884	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.966	0.974	31.314	9.549	9.549	0.000	0.000	0.000	0.000
40	A	49	ASN	0	-0.032	-0.027	31.302	-0.369	-0.369	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.006	0.005	26.858	0.232	0.232	0.000	0.000	0.000	0.000
42	A	51	PRO	0	-0.005	-0.013	29.298	-0.270	-0.270	0.000	0.000	0.000	0.000
43	A	52	TRP	0	-0.088	-0.045	26.045	-0.366	-0.366	0.000	0.000	0.000	0.000
44	A	53	TYR	0	-0.020	-0.041	27.718	0.217	0.217	0.000	0.000	0.000	0.000
45	A	54	HIS	0	-0.035	-0.030	22.958	-0.183	-0.183	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.835	0.910	25.631	11.015	11.015	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.010	0.005	21.609	-0.649	-0.649	0.000	0.000	0.000	0.000
48	A	57	SER	0	-0.019	-0.014	21.983	0.475	0.475	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.016	0.007	21.207	-0.642	-0.642	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.005	-0.006	19.669	0.436	0.436	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.011	0.002	22.488	-0.167	-0.167	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.874	0.904	24.522	9.585	9.585	0.000	0.000	0.000	0.000
53	A	62	PRO	0	0.030	0.013	21.177	0.286	0.286	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.001	0.007	24.253	0.124	0.124	0.000	0.000	0.000	0.000
55	A	64	GLU	-1	-0.757	-0.862	26.187	-9.063	-9.063	0.000	0.000	0.000	0.000
56	A	65	TRP	0	-0.001	0.001	23.323	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.004	0.010	26.055	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.013	-0.013	28.163	0.203	0.203	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.903	-0.951	31.277	-8.516	-8.516	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.846	0.921	25.498	10.442	10.442	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.072	-0.029	32.610	0.158	0.158	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.027	-0.003	29.565	0.143	0.143	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.870	0.921	33.670	8.079	8.079	0.000	0.000	0.000	0.000
64	A	73	GLY	0	-0.015	-0.022	34.898	-0.215	-0.215	0.000	0.000	0.000	0.000
65	A	74	GLY	0	-0.034	-0.023	35.284	0.249	0.249	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.806	-0.875	33.511	-8.426	-8.426	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.026	0.012	31.530	-0.266	-0.266	0.000	0.000	0.000	0.000
68	A	77	VAL	0	-0.023	-0.025	27.008	0.097	0.097	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.017	0.007	22.719	-0.182	-0.182	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.041	-0.032	20.522	0.135	0.135	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.855	-0.905	15.542	-16.588	-16.588	0.000	0.000	0.000	0.000
72	A	81	GLY	0	-0.023	-0.030	16.476	0.495	0.495	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.045	-0.013	11.658	-0.542	-0.542	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.010	-0.001	13.618	1.451	1.451	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.799	-0.893	13.930	-19.977	-19.977	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.007	-0.012	14.498	1.032	1.032	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.911	0.948	16.385	13.491	13.491	0.000	0.000	0.000	0.000
78	A	87	GLN	0	0.044	0.019	17.982	-0.551	-0.551	0.000	0.000	0.000	0.000
79	A	88	TRP	0	-0.024	-0.006	20.704	0.045	0.045	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.780	-0.885	24.330	-12.756	-12.756	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.016	0.001	27.088	0.275	0.275	0.000	0.000	0.000	0.000
82	A	91	PRO	0	0.039	0.004	29.931	-0.084	-0.084	0.000	0.000	0.000	0.000
83	A	92	GLU	-1	-0.831	-0.913	30.799	-9.790	-9.790	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.012	0.029	28.817	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	94	GLY	0	-0.015	-0.007	26.633	-0.528	-0.528	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.785	0.872	22.000	13.254	13.254	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.864	0.941	23.909	11.210	11.210	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.010	0.001	19.045	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.025	-0.009	20.280	0.534	0.534	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.037	0.024	16.105	-0.592	-0.592	0.000	0.000	0.000	0.000
91	A	100	ASN	0	-0.014	-0.002	18.837	0.902	0.902	0.000	0.000	0.000	0.000
92	A	101	VAL	0	0.071	0.039	18.462	-0.915	-0.915	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.856	0.941	14.205	18.821	18.821	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.070	0.030	17.189	-0.663	-0.663	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.024	-0.025	15.831	0.242	0.242	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.924	0.960	18.344	13.613	13.613	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.045	-0.013	21.923	-0.427	-0.427	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.862	-0.920	24.137	-10.632	-10.632	0.000	0.000	0.000	0.000
99	A	108	GLN	0	-0.007	-0.009	26.775	0.002	0.002	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.036	-0.018	28.288	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	110	GLY	0	0.025	0.010	31.436	0.187	0.187	0.000	0.000	0.000	0.000
102	A	111	THR	0	-0.067	-0.023	33.714	0.222	0.222	0.000	0.000	0.000	0.000
103	A	112	GLN	0	0.031	0.008	35.492	-0.251	-0.251	0.000	0.000	0.000	0.000
104	A	113	PRO	0	-0.018	-0.004	34.387	0.023	0.023	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.874	-0.934	36.449	-7.505	-7.505	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.051	-0.033	35.941	-0.294	-0.294	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.023	-0.009	36.515	0.233	0.233	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.005	-0.005	38.336	-0.157	-0.157	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.844	-0.910	37.045	-8.602	-8.602	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.015	-0.021	40.064	0.127	0.127	0.000	0.000	0.000	0.000
111	A	120	GLY	0	-0.046	-0.009	40.174	0.157	0.157	0.000	0.000	0.000	0.000
112	A	121	GLY	0	-0.042	-0.017	41.087	0.027	0.027	0.000	0.000	0.000	0.000
113	A	122	GLY	0	-0.046	0.001	37.248	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	123	VAL	0	0.011	0.005	35.800	0.145	0.145	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.812	0.897	32.899	8.877	8.877	0.000	0.000	0.000	0.000
116	A	125	MET	0	0.008	0.015	30.962	0.239	0.239	0.000	0.000	0.000	0.000
117	A	126	SER	0	-0.021	-0.012	32.662	-0.263	-0.263	0.000	0.000	0.000	0.000
118	A	127	GLY	0	-0.014	-0.017	32.164	0.033	0.033	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.038	0.005	28.466	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	129	MET	0	0.006	-0.006	20.927	0.150	0.150	0.000	0.000	0.000	0.000
121	A	130	ASN	0	0.001	-0.009	21.747	-0.760	-0.760	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.913	-0.951	17.304	-16.763	-16.763	0.000	0.000	0.000	0.000
123	A	132	VAL	0	-0.028	-0.012	13.935	-0.270	-0.270	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.014	0.008	11.889	-0.262	-0.262	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.011	0.000	9.327	-0.616	-0.616	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.014	-0.007	2.899	-2.346	-1.342	0.313	-0.282	-1.035	0.000
127	A	136	GLY	0	0.035	0.017	3.561	-1.708	-1.465	0.010	-0.089	-0.165	0.000
128	A	137	ASN	0	-0.035	-0.024	1.872	-49.240	-52.105	14.339	-5.755	-5.718	-0.074
129	A	138	VAL	0	0.062	0.051	4.304	5.474	5.576	-0.001	-0.039	-0.063	0.000
130	A	139	THR	0	-0.033	-0.026	7.937	0.631	0.631	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.879	0.924	10.340	21.284	21.284	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.805	-0.903	13.008	-20.863	-20.863	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.021	-0.003	13.358	0.658	0.658	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.859	-0.906	15.694	-12.980	-12.980	0.000	0.000	0.000	0.000
135	A	144	ILE	0	-0.005	0.003	19.318	-0.205	-0.205	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.790	0.879	21.266	13.474	13.474	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.014	-0.035	24.432	-0.266	-0.266	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.021	-0.002	27.210	0.325	0.325	0.000	0.000	0.000	0.000
139	A	148	PRO	0	0.021	-0.007	29.623	0.053	0.053	0.000	0.000	0.000	0.000
140	A	149	ALA	0	-0.032	-0.014	32.689	0.164	0.164	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.023	0.023	30.321	0.082	0.082	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.874	-0.919	26.823	-11.046	-11.046	0.000	0.000	0.000	0.000
143	A	152	ALA	0	0.010	0.008	22.848	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.016	-0.016	21.557	-0.162	-0.162	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.005	0.008	15.283	0.104	0.104	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.005	0.013	17.393	-0.394	-0.394	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.010	0.004	10.394	-0.265	-0.265	0.000	0.000	0.000	0.000
148	A	157	SER	0	0.003	-0.025	12.219	0.472	0.472	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.022	-0.009	6.917	-1.503	-1.503	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.019	-0.012	6.480	3.304	3.304	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.006	-0.004	5.298	-8.440	-8.440	0.000	0.000	0.000	0.000
152	A	161	ASN	0	-0.070	-0.053	5.092	5.971	5.971	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.841	-0.907	5.438	-25.303	-25.303	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.010	-0.015	5.436	3.972	3.972	0.000	0.000	0.000	0.000
155	A	164	TYR	0	-0.025	-0.010	7.765	1.455	1.455	0.000	0.000	0.000	0.000
156	A	165	GLN	0	0.029	0.012	11.349	0.475	0.475	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.763	-0.867	14.483	-14.056	-14.056	0.000	0.000	0.000	0.000
158	A	167	ARG	1	0.938	0.943	17.553	11.625	11.625	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.055	-0.032	20.149	0.272	0.272	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.010	0.020	17.858	0.304	0.304	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.056	-0.020	16.435	-0.392	-0.392	0.000	0.000	0.000	0.000
162	A	171	ARG	1	0.859	0.898	7.445	25.685	25.685	0.000	0.000	0.000	0.000
163	A	172	GLN	0	-0.040	-0.019	12.075	-0.371	-0.371	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.813	-0.874	7.064	-34.171	-34.171	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.827	0.923	9.682	22.221	22.221	0.000	0.000	0.000	0.000
166	A	175	VAL	0	-0.031	-0.008	8.506	-2.859	-2.859	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.021	-0.040	9.877	3.901	3.901	0.000	0.000	0.000	0.000
168	A	177	TYR	0	-0.029	-0.017	10.038	-3.126	-3.126	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.010	0.003	11.053	2.123	2.123	0.000	0.000	0.000	0.000
170	A	179	ASP	-1	-0.850	-0.890	12.096	-20.485	-20.485	0.000	0.000	0.000	0.000
171	A	180	ALA	0	-0.018	-0.017	13.196	0.398	0.398	0.000	0.000	0.000	0.000
172	A	181	THR	0	-0.029	-0.033	15.028	0.035	0.035	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.006	-0.005	13.703	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	183	TRP	0	0.039	0.010	18.034	0.730	0.730	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.884	0.918	21.277	11.551	11.551	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.837	-0.920	21.928	-13.043	-13.043	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.023	-0.007	16.942	-0.611	-0.611	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.024	-0.013	17.093	-1.028	-1.028	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.760	-0.869	18.416	-13.595	-13.595	0.000	0.000	0.000	0.000
180	A	189	ASN	0	-0.041	-0.022	16.727	0.094	0.094	0.000	0.000	0.000	0.000
181	A	190	MET	0	-0.028	-0.005	10.825	-0.762	-0.762	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.836	0.914	14.347	13.426	13.426	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.869	-0.937	16.020	-15.555	-15.555	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.064	-0.015	9.152	-1.046	-1.046	0.000	0.000	0.000	0.000
185	A	194	ARG	1	0.813	0.898	11.051	20.091	20.091	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.935	0.971	9.828	19.913	19.913	0.000	0.000	0.000	0.000
187	A	196	GLY	0	-0.027	-0.020	7.283	1.031	1.031	0.000	0.000	0.000	0.000
188	A	197	ASP	-1	-0.770	-0.851	5.811	-35.398	-35.398	0.000	0.000	0.000	0.000
189	A	198	PRO	0	-0.072	-0.027	2.336	-4.814	-5.396	2.986	-0.738	-1.666	-0.003
190	A	199	VAL	0	0.021	0.007	3.652	8.691	8.852	0.005	0.012	-0.178	0.000
191	A	200	MET	0	-0.004	-0.008	5.446	-5.246	-5.246	0.000	0.000	0.000	0.000
192	A	201	ILE	0	-0.011	-0.012	7.568	2.915	2.915	0.000	0.000	0.000	0.000
193	A	202	MET	0	0.027	0.014	11.035	-0.630	-0.630	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.027	0.010	14.145	0.545	0.545	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.827	0.925	17.368	12.929	12.929	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.007	0.007	17.730	-0.439	-0.439	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.012	0.019	20.181	1.012	1.012	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.000	-0.005	21.985	-0.775	-0.775	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.786	-0.862	21.524	-13.981	-13.981	0.000	0.000	0.000	0.000
200	A	209	GLY	0	-0.034	-0.025	25.106	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	210	TRP	0	0.025	-0.016	23.779	0.273	0.273	0.000	0.000	0.000	0.000
202	A	211	THR	0	0.019	0.002	28.578	0.136	0.136	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.803	-0.863	28.629	-11.079	-11.079	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.797	0.868	30.432	9.846	9.846	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.877	-0.927	32.803	-9.131	-9.131	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.040	0.030	34.871	0.276	0.276	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.037	-0.015	30.611	-0.267	-0.267	0.000	0.000	0.000	0.000
208	A	217	LYS	1	0.875	0.937	30.402	9.957	9.957	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.833	0.898	24.465	11.904	11.904	0.000	0.000	0.000	0.000
210	A	219	ASN	0	-0.014	-0.029	26.061	0.178	0.178	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.033	0.033	21.373	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	221	THR	0	-0.015	0.005	19.781	0.310	0.310	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.809	0.898	17.284	15.361	15.361	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.018	0.005	14.056	0.551	0.551	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.858	-0.914	16.803	-13.743	-13.743	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.017	-0.012	15.246	0.020	0.020	0.000	0.000	0.000	0.000
217	A	226	THR	0	-0.018	-0.027	16.903	0.621	0.621	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.832	0.889	14.187	19.664	19.664	0.000	0.000	0.000	0.000
219	A	228	VAL	0	-0.012	-0.008	10.891	-1.106	-1.106	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.791	-0.862	9.302	-20.321	-20.321	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.025	0.013	8.049	-3.917	-3.917	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.038	-0.021	3.280	-0.882	-0.505	0.007	-0.116	-0.269	-0.001
223	A	232	ALA	0	0.002	-0.001	6.285	1.282	1.282	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.883	0.928	6.098	22.021	22.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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