FMO DATABASE

FMODB ID: 85JMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2587778.370682
FMO2-HF: Nuclear repulsion	2499373.32232
FMO2-HF: Total energy	-88405.048362
FMO2-MP2: Total energy	-88661.416426

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.
-86.342	-78.624	10.709	-7.575	-10.849	-0.065

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 : 0.916 / q_NPA : 0.958

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	-0.044	-0.023	3.662	1.888	4.552	-0.018	-1.363	-1.283	0.008
4	A	6	ASN	0	0.002	-0.015	6.555	0.188	0.188	0.000	0.000	0.000	0.000
5	A	7	HIS	0	0.036	0.031	8.682	0.712	0.712	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.006	-0.003	12.778	-0.172	-0.172	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.004	0.007	14.460	0.099	0.099	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.051	-0.021	19.247	0.138	0.138	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.016	0.006	22.849	0.206	0.206	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.040	0.005	26.181	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.015	0.009	28.925	0.117	0.117	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.009	0.000	28.988	-0.370	-0.370	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.014	-0.010	31.836	0.318	0.318	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.934	0.953	33.053	9.629	9.629	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.817	-0.906	34.003	-8.400	-8.400	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.059	-0.024	30.462	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.929	-0.961	31.448	-8.568	-8.568	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.004	0.003	29.782	-0.382	-0.382	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.894	0.949	30.833	9.111	9.111	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.011	0.006	30.341	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.011	0.001	26.389	0.153	0.153	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.039	0.013	29.843	0.247	0.247	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.042	-0.031	28.192	0.201	0.201	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.027	0.024	30.252	0.047	0.047	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.079	-0.026	22.918	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.039	0.024	27.629	0.038	0.038	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.004	-0.021	25.381	-0.570	-0.570	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.049	0.028	26.133	0.375	0.375	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.959	-0.985	25.971	-11.535	-11.535	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.057	0.032	27.060	0.487	0.487	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.072	-0.039	27.296	-0.413	-0.413	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.028	0.037	25.627	0.380	0.380	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.001	-0.011	27.914	-0.336	-0.336	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.049	0.019	29.194	0.267	0.267	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.852	-0.925	29.276	-9.395	-9.395	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.803	-0.885	25.680	-12.166	-12.166	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.921	0.959	28.727	9.599	9.599	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.019	0.011	24.054	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.973	0.972	30.671	9.691	9.691	0.000	0.000	0.000	0.000
40	A	49	ASN	0	0.001	0.006	30.647	-0.477	-0.477	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.017	0.000	26.530	0.221	0.221	0.000	0.000	0.000	0.000
42	A	51	PRO	0	0.008	-0.004	28.653	-0.253	-0.253	0.000	0.000	0.000	0.000
43	A	52	TRP	0	-0.093	-0.055	25.473	-0.375	-0.375	0.000	0.000	0.000	0.000
44	A	53	TYR	0	0.012	0.002	27.121	0.275	0.275	0.000	0.000	0.000	0.000
45	A	54	HIS	0	-0.028	-0.026	22.515	-0.176	-0.176	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.936	0.971	25.480	11.100	11.100	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.016	0.009	21.649	-0.648	-0.648	0.000	0.000	0.000	0.000
48	A	57	SER	0	-0.008	-0.007	22.061	0.473	0.473	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.019	0.006	21.277	-0.659	-0.659	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.008	-0.012	19.682	0.389	0.389	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.006	0.001	22.554	-0.170	-0.170	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.937	0.958	24.591	9.694	9.694	0.000	0.000	0.000	0.000
53	A	62	PRO	0	0.026	0.012	21.249	0.292	0.292	0.000	0.000	0.000	0.000
54	A	63	ALA	0	0.003	0.006	24.304	0.115	0.115	0.000	0.000	0.000	0.000
55	A	64	GLU	-1	-0.847	-0.943	26.248	-9.062	-9.062	0.000	0.000	0.000	0.000
56	A	65	TRP	0	0.010	0.001	23.206	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.026	0.026	26.145	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.008	-0.013	28.209	0.200	0.200	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.937	-0.961	31.330	-8.533	-8.533	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.842	0.913	25.843	10.513	10.513	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.061	-0.019	32.647	0.049	0.049	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.032	-0.007	29.663	0.112	0.112	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.946	0.968	33.713	7.910	7.910	0.000	0.000	0.000	0.000
64	A	73	GLY	0	-0.010	-0.017	34.943	-0.219	-0.219	0.000	0.000	0.000	0.000
65	A	74	GLY	0	-0.049	-0.032	35.325	0.257	0.257	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.842	-0.900	33.345	-8.571	-8.571	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.009	-0.001	31.529	-0.274	-0.274	0.000	0.000	0.000	0.000
68	A	77	VAL	0	-0.028	-0.023	26.779	0.095	0.095	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.017	0.006	22.691	-0.181	-0.181	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.034	-0.029	20.401	0.147	0.147	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.904	-0.948	15.859	-16.434	-16.434	0.000	0.000	0.000	0.000
72	A	81	GLY	0	-0.024	-0.029	16.525	0.508	0.508	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.057	-0.014	11.754	-1.068	-1.068	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.003	-0.015	13.273	1.499	1.499	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.824	-0.929	14.018	-20.270	-20.270	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.019	-0.028	14.263	1.126	1.126	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.921	0.958	16.081	13.506	13.506	0.000	0.000	0.000	0.000
78	A	87	GLN	0	0.035	0.020	17.782	-0.647	-0.647	0.000	0.000	0.000	0.000
79	A	88	TRP	0	-0.015	0.000	20.500	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.890	-0.949	24.148	-12.451	-12.451	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.022	-0.003	26.934	0.283	0.283	0.000	0.000	0.000	0.000
82	A	91	PRO	0	0.044	0.002	29.825	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	92	GLU	-1	-0.825	-0.901	30.896	-9.807	-9.807	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.009	0.026	28.895	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	94	GLY	0	-0.018	-0.012	26.710	-0.523	-0.523	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.895	0.947	21.463	13.779	13.779	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.926	0.962	23.668	11.212	11.212	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.005	-0.001	18.584	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.018	-0.009	19.984	0.582	0.582	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.040	0.028	15.716	-0.568	-0.568	0.000	0.000	0.000	0.000
91	A	100	ASN	0	-0.027	-0.011	18.482	0.535	0.535	0.000	0.000	0.000	0.000
92	A	101	VAL	0	0.066	0.039	18.516	-0.933	-0.933	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.900	0.981	15.601	17.785	17.785	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.060	0.021	17.252	-0.699	-0.699	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.027	-0.028	15.876	0.276	0.276	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.920	0.953	18.696	13.639	13.639	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.027	0.003	21.958	-0.405	-0.405	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.897	-0.934	24.043	-10.843	-10.843	0.000	0.000	0.000	0.000
99	A	108	GLN	0	-0.013	-0.010	26.795	0.009	0.009	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.040	-0.020	28.378	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	110	GLY	0	0.024	0.009	31.448	0.194	0.194	0.000	0.000	0.000	0.000
102	A	111	THR	0	-0.044	-0.015	33.716	0.316	0.316	0.000	0.000	0.000	0.000
103	A	112	GLN	0	0.020	0.004	35.507	-0.238	-0.238	0.000	0.000	0.000	0.000
104	A	113	PRO	0	-0.017	-0.004	34.432	0.022	0.022	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.879	-0.936	36.470	-7.583	-7.583	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.045	-0.032	36.063	-0.296	-0.296	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.026	-0.007	35.836	0.239	0.239	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.002	-0.006	37.780	-0.204	-0.204	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.871	-0.938	36.592	-8.630	-8.630	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.015	-0.024	39.476	0.130	0.130	0.000	0.000	0.000	0.000
111	A	120	GLY	0	-0.063	-0.018	39.639	0.162	0.162	0.000	0.000	0.000	0.000
112	A	121	GLY	0	-0.043	-0.018	40.647	0.032	0.032	0.000	0.000	0.000	0.000
113	A	122	GLY	0	-0.043	0.001	37.000	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	123	VAL	0	0.012	0.006	35.766	0.141	0.141	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.834	0.918	32.408	8.935	8.935	0.000	0.000	0.000	0.000
116	A	125	MET	0	0.003	0.009	31.061	0.252	0.252	0.000	0.000	0.000	0.000
117	A	126	SER	0	-0.013	-0.004	32.373	-0.273	-0.273	0.000	0.000	0.000	0.000
118	A	127	GLY	0	-0.022	-0.021	31.929	0.034	0.034	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.044	0.006	28.307	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	129	MET	0	0.006	-0.007	20.916	0.143	0.143	0.000	0.000	0.000	0.000
121	A	130	ASN	0	-0.003	-0.009	20.963	-0.799	-0.799	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.900	-0.946	17.192	-17.210	-17.210	0.000	0.000	0.000	0.000
123	A	132	VAL	0	-0.028	-0.013	13.238	-0.261	-0.261	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.000	0.002	11.630	-0.282	-0.282	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.010	0.003	8.745	-0.615	-0.615	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.008	-0.004	2.517	-2.556	-2.128	1.961	-0.449	-1.940	-0.001
127	A	136	GLY	0	0.033	0.013	3.129	-1.922	-1.402	0.076	-0.219	-0.376	0.000
128	A	137	ASN	0	-0.044	-0.027	1.940	-42.367	-39.430	6.621	-4.749	-4.809	-0.067
129	A	138	VAL	0	0.057	0.048	4.273	5.403	5.504	-0.001	-0.033	-0.067	0.000
130	A	139	THR	0	0.010	-0.005	7.878	0.117	0.117	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.853	0.916	10.291	21.120	21.120	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.822	-0.915	12.981	-20.500	-20.500	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.024	-0.002	13.165	0.699	0.699	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.896	-0.934	15.550	-13.236	-13.236	0.000	0.000	0.000	0.000
135	A	144	ILE	0	-0.002	0.003	19.129	-0.221	-0.221	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.823	0.906	21.021	13.617	13.617	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.012	-0.025	24.099	-0.318	-0.318	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.020	-0.007	26.869	0.338	0.338	0.000	0.000	0.000	0.000
139	A	148	PRO	0	0.024	-0.003	29.228	0.053	0.053	0.000	0.000	0.000	0.000
140	A	149	ALA	0	-0.028	-0.016	32.320	0.165	0.165	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.018	0.023	29.960	0.080	0.080	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.944	-0.959	26.561	-11.020	-11.020	0.000	0.000	0.000	0.000
143	A	152	ALA	0	0.012	0.008	22.469	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.019	-0.012	21.192	-0.185	-0.185	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.000	0.004	14.937	0.121	0.121	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.025	-0.003	16.994	-0.409	-0.409	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.014	0.005	10.143	-0.202	-0.202	0.000	0.000	0.000	0.000
148	A	157	SER	0	-0.013	-0.029	11.949	0.623	0.623	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.010	-0.008	6.536	-1.529	-1.529	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.014	-0.010	6.448	3.273	3.273	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.005	-0.003	5.009	-9.074	-9.003	-0.001	-0.005	-0.064	0.000
152	A	161	ASN	0	-0.084	-0.055	5.094	6.440	6.440	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.834	-0.902	5.351	-25.780	-25.780	0.000	0.000	0.000	0.000
154	A	163	ASN	0	0.029	0.005	4.800	2.085	2.085	0.000	0.000	0.000	0.000
155	A	164	TYR	0	-0.026	-0.016	7.717	1.432	1.432	0.000	0.000	0.000	0.000
156	A	165	GLN	0	0.012	0.006	11.298	0.627	0.627	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.766	-0.881	14.449	-14.047	-14.047	0.000	0.000	0.000	0.000
158	A	167	ARG	1	0.932	0.938	17.518	11.529	11.529	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.058	-0.031	20.111	0.338	0.338	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.004	0.021	17.841	0.305	0.305	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.043	-0.010	16.437	-0.366	-0.366	0.000	0.000	0.000	0.000
162	A	171	ARG	1	0.866	0.928	7.381	24.973	24.973	0.000	0.000	0.000	0.000
163	A	172	GLN	0	-0.016	-0.001	12.065	-0.396	-0.396	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.849	-0.918	7.735	-31.765	-31.765	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.883	0.950	9.623	21.589	21.589	0.000	0.000	0.000	0.000
166	A	175	VAL	0	-0.023	-0.005	8.461	-2.748	-2.748	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.027	-0.031	9.624	3.736	3.736	0.000	0.000	0.000	0.000
168	A	177	TYR	0	-0.025	-0.020	9.736	-3.141	-3.141	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.011	0.008	10.609	2.147	2.147	0.000	0.000	0.000	0.000
170	A	179	ASP	-1	-0.873	-0.908	11.712	-20.693	-20.693	0.000	0.000	0.000	0.000
171	A	180	ALA	0	-0.015	-0.013	12.654	0.396	0.396	0.000	0.000	0.000	0.000
172	A	181	THR	0	-0.026	-0.022	14.529	0.130	0.130	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.004	-0.002	13.263	-0.165	-0.165	0.000	0.000	0.000	0.000
174	A	183	TRP	0	0.050	0.014	17.531	0.834	0.834	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.944	0.957	20.773	11.837	11.837	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.830	-0.913	21.344	-13.121	-13.121	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.034	-0.011	16.191	-0.615	-0.615	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.026	-0.014	16.669	-1.039	-1.039	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.787	-0.904	18.083	-13.556	-13.556	0.000	0.000	0.000	0.000
180	A	189	ASN	0	-0.059	-0.038	16.419	0.229	0.229	0.000	0.000	0.000	0.000
181	A	190	MET	0	-0.034	-0.011	10.583	-0.751	-0.751	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.905	0.967	14.112	13.600	13.600	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.927	-0.971	15.943	-15.578	-15.578	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.070	-0.014	9.053	-1.061	-1.061	0.000	0.000	0.000	0.000
185	A	194	ARG	1	0.879	0.937	11.128	20.155	20.155	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.929	0.970	9.954	19.885	19.885	0.000	0.000	0.000	0.000
187	A	196	GLY	0	-0.030	-0.022	7.531	1.132	1.132	0.000	0.000	0.000	0.000
188	A	197	ASP	-1	-0.787	-0.888	6.211	-34.289	-34.289	0.000	0.000	0.000	0.000
189	A	198	PRO	0	-0.073	-0.025	2.390	-4.805	-4.732	1.974	-0.560	-1.486	-0.002
190	A	199	VAL	0	0.018	0.007	3.500	8.703	8.880	0.004	0.049	-0.230	0.000
191	A	200	MET	0	-0.011	-0.013	4.812	-6.314	-6.254	-0.001	-0.003	-0.056	0.000
192	A	201	ILE	0	-0.005	-0.011	7.078	3.241	3.241	0.000	0.000	0.000	0.000
193	A	202	MET	0	0.029	0.014	10.378	-0.636	-0.636	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.024	0.007	13.609	0.576	0.576	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.912	0.986	16.699	13.227	13.227	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.008	0.004	17.139	-0.432	-0.432	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.005	0.018	19.566	1.049	1.049	0.000	0.000	0.000	0.000
198	A	207	ASN	0	-0.010	-0.010	21.442	-0.806	-0.806	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.824	-0.920	21.348	-13.967	-13.967	0.000	0.000	0.000	0.000
200	A	209	GLY	0	-0.051	-0.030	24.620	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	210	TRP	0	0.007	-0.025	24.026	0.231	0.231	0.000	0.000	0.000	0.000
202	A	211	THR	0	0.005	0.000	28.205	0.134	0.134	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.813	-0.869	28.548	-10.974	-10.974	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.820	0.877	30.376	9.850	9.850	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.913	-0.947	32.924	-9.049	-9.049	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.024	0.022	35.072	0.238	0.238	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.055	-0.027	30.666	-0.290	-0.290	0.000	0.000	0.000	0.000
208	A	217	LYS	1	0.880	0.937	29.965	10.033	10.033	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.849	0.907	24.668	11.756	11.756	0.000	0.000	0.000	0.000
210	A	219	ASN	0	-0.014	-0.033	25.600	-0.139	-0.139	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.041	0.034	20.903	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	221	THR	0	0.005	0.022	19.040	0.330	0.330	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.871	0.953	16.369	15.944	15.944	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.014	0.004	13.424	0.576	0.576	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.898	-0.941	16.233	-13.952	-13.952	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.010	-0.008	14.614	0.013	0.013	0.000	0.000	0.000	0.000
217	A	226	THR	0	-0.025	-0.027	16.283	0.647	0.647	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.839	0.903	13.728	19.976	19.976	0.000	0.000	0.000	0.000
219	A	228	VAL	0	-0.008	-0.007	10.366	-1.168	-1.168	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.802	-0.878	8.867	-20.845	-20.845	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.021	0.013	7.685	-4.214	-4.214	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.031	-0.018	2.684	-1.685	-0.998	0.094	-0.243	-0.538	-0.003
223	A	232	ALA	0	0.001	-0.003	6.137	1.555	1.555	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.917	0.966	6.312	21.428	21.428	0.000	0.000	0.000	0.000

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