FMO DATABASE

FMODB ID: ZVY1N

Calculation Name: 1SUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SUL

Chain ID: A

ChEMBL ID:

UniProt ID: P38424

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2107545.135747
FMO2-HF: Nuclear repulsion	2034388.205884
FMO2-HF: Total energy	-73156.929864
FMO2-MP2: Total energy	-73373.289053

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:MET)

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

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.
-19.823	-15.756	27.395	-10.112	-21.349	-0.067

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.011

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	VAL	0	0.012	0.022	2.149	-0.294	1.688	1.629	-1.078	-2.533	0.002
4	A	4	THR	0	-0.055	-0.026	4.396	0.215	0.406	0.000	-0.028	-0.162	0.000
5	A	5	LYS	1	0.755	0.855	6.054	0.583	0.583	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.022	-0.027	6.188	-0.695	-0.695	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.842	-0.886	8.587	-0.477	-0.477	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.016	-0.013	11.670	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.034	-0.007	12.878	0.060	0.060	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.009	-0.002	15.628	0.074	0.074	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.035	-0.017	17.920	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.025	-0.010	20.483	0.046	0.046	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.005	-0.026	22.278	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.809	0.897	24.574	0.224	0.224	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.089	0.026	23.056	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.832	-0.893	23.308	-0.211	-0.211	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.005	-0.004	22.933	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.020	0.014	18.679	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.006	0.003	15.023	0.039	0.039	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.880	-0.928	17.380	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.029	-0.026	15.530	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.005	0.006	15.408	0.046	0.046	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.044	-0.010	9.456	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.011	0.015	8.439	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.717	-0.845	9.437	-0.858	-0.858	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.038	-0.006	7.511	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.065	0.042	10.401	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.074	-0.035	9.997	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.070	0.032	13.997	0.095	0.095	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.051	0.004	17.459	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.798	0.898	19.955	0.432	0.432	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.025	-0.023	21.975	0.031	0.031	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.115	0.056	19.949	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.031	0.029	18.939	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.029	-0.021	18.753	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.820	0.916	15.305	0.647	0.647	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.089	0.030	14.287	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.057	-0.012	14.101	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.045	0.022	9.686	-0.099	-0.099	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.067	0.038	9.325	-0.272	-0.272	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.005	-0.014	9.041	-0.338	-0.338	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.024	-0.024	10.256	-0.105	-0.105	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.030	0.027	5.932	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.009	0.013	5.265	-1.162	-1.162	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.028	0.012	6.582	0.183	0.183	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.931	0.967	9.371	1.299	1.299	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.893	0.928	12.181	0.654	0.654	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.011	-0.008	15.148	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.009	0.022	11.212	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.017	0.008	12.616	0.102	0.102	0.000	0.000	0.000	0.000
51	A	60	GLN	0	-0.109	-0.079	25.140	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	61	THR	0	0.009	-0.015	21.501	0.033	0.033	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.005	0.007	18.330	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	63	ASN	0	-0.018	0.015	16.774	0.085	0.085	0.000	0.000	0.000	0.000
55	A	64	PHE	0	0.019	0.016	13.850	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	65	TYR	0	0.013	-0.003	10.386	0.088	0.088	0.000	0.000	0.000	0.000
57	A	66	ILE	0	0.054	0.063	8.604	-0.261	-0.261	0.000	0.000	0.000	0.000
58	A	67	ILE	0	-0.031	-0.042	2.937	-0.664	-0.280	0.108	-0.089	-0.405	0.000
59	A	68	ASN	0	-0.044	-0.055	2.352	-1.921	-0.928	1.378	-0.663	-1.707	-0.007
60	A	69	ASP	-1	-0.822	-0.884	4.807	0.232	0.281	-0.001	-0.007	-0.042	0.000
61	A	70	GLU	-1	-0.774	-0.886	2.504	-1.338	2.351	1.869	-2.645	-2.913	-0.035
62	A	71	LEU	0	-0.027	-0.011	3.170	-0.605	-0.208	0.068	-0.085	-0.380	-0.001
63	A	72	HIS	0	0.046	0.027	7.093	-0.324	-0.324	0.000	0.000	0.000	0.000
64	A	73	PHE	0	-0.030	-0.023	5.837	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	74	VAL	0	0.010	0.007	9.506	0.158	0.158	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.843	-0.914	13.304	-0.797	-0.797	0.000	0.000	0.000	0.000
67	A	76	VAL	0	0.070	0.040	15.318	0.088	0.088	0.000	0.000	0.000	0.000
68	A	77	PRO	0	-0.020	-0.012	18.540	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.018	-0.015	21.667	0.004	0.004	0.000	0.000	0.000	0.000
70	A	79	TYR	0	0.003	-0.013	20.839	0.018	0.018	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.011	-0.004	24.996	0.025	0.025	0.000	0.000	0.000	0.000
72	A	81	PHE	0	0.056	0.007	27.307	0.017	0.017	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.032	-0.006	30.555	0.018	0.018	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.912	0.952	32.590	0.246	0.246	0.000	0.000	0.000	0.000
75	A	84	VAL	0	0.050	0.048	29.970	0.002	0.002	0.000	0.000	0.000	0.000
76	A	85	SER	0	0.035	0.016	33.150	0.007	0.007	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.907	0.932	34.273	0.160	0.160	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.051	0.021	34.984	0.000	0.000	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.833	-0.913	30.780	-0.279	-0.279	0.000	0.000	0.000	0.000
80	A	89	ARG	1	0.850	0.931	30.222	0.216	0.216	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.783	-0.868	30.232	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.050	-0.012	30.162	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	92	TRP	0	-0.011	-0.015	22.873	0.005	0.005	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.029	0.017	25.883	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.901	0.928	27.011	0.201	0.201	0.000	0.000	0.000	0.000
86	A	95	MET	0	-0.015	0.034	22.834	0.001	0.001	0.000	0.000	0.000	0.000
87	A	96	ILE	0	0.006	-0.002	19.524	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.836	-0.905	22.638	-0.260	-0.260	0.000	0.000	0.000	0.000
89	A	98	THR	0	-0.035	-0.005	24.829	0.017	0.017	0.000	0.000	0.000	0.000
90	A	99	TYR	0	-0.074	-0.042	14.830	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.031	-0.024	18.927	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.042	-0.038	21.218	0.019	0.019	0.000	0.000	0.000	0.000
93	A	102	THR	0	-0.078	-0.056	22.608	0.022	0.022	0.000	0.000	0.000	0.000
94	A	103	ARG	1	0.747	0.855	15.312	0.446	0.446	0.000	0.000	0.000	0.000
95	A	104	GLU	-1	-0.855	-0.924	18.075	-0.167	-0.167	0.000	0.000	0.000	0.000
96	A	105	GLU	-1	-0.818	-0.909	13.834	-0.292	-0.292	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.047	-0.019	13.382	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.817	0.900	11.441	0.292	0.292	0.000	0.000	0.000	0.000
99	A	108	ALA	0	-0.017	-0.011	11.699	0.037	0.037	0.000	0.000	0.000	0.000
100	A	109	VAL	0	0.000	0.010	12.952	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.025	-0.006	10.254	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	111	GLN	0	0.003	-0.015	13.614	0.049	0.049	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.045	-0.018	13.801	0.001	0.001	0.000	0.000	0.000	0.000
104	A	113	VAL	0	0.035	0.012	17.175	0.078	0.078	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.803	-0.859	19.347	-0.535	-0.535	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.025	0.014	19.352	0.041	0.041	0.000	0.000	0.000	0.000
107	A	116	ARG	1	0.807	0.861	22.217	0.446	0.446	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.022	0.002	25.424	0.027	0.027	0.000	0.000	0.000	0.000
109	A	118	ALA	0	0.058	0.029	26.173	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	119	PRO	0	-0.053	-0.021	23.939	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.034	-0.034	26.324	0.029	0.029	0.000	0.000	0.000	0.000
112	A	121	ASN	0	0.072	0.019	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.842	-0.920	27.618	-0.304	-0.304	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.742	-0.821	23.797	-0.458	-0.458	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.035	0.020	24.490	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.032	0.026	26.570	0.012	0.012	0.000	0.000	0.000	0.000
117	A	126	MET	0	-0.043	-0.013	20.341	0.011	0.011	0.000	0.000	0.000	0.000
118	A	127	TYR	0	-0.033	-0.041	19.999	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.906	-0.965	23.375	-0.242	-0.242	0.000	0.000	0.000	0.000
120	A	129	PHE	0	-0.036	-0.013	22.360	0.010	0.010	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.022	-0.014	18.668	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.816	0.888	20.145	0.366	0.366	0.000	0.000	0.000	0.000
123	A	132	TYR	0	-0.039	-0.004	24.054	0.028	0.028	0.000	0.000	0.000	0.000
124	A	133	TYR	0	-0.084	-0.066	23.173	0.022	0.022	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.002	0.006	23.174	0.002	0.002	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.031	-0.007	17.324	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	136	PRO	0	0.033	0.018	15.345	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.021	-0.017	15.860	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.021	-0.009	9.706	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.033	0.014	13.785	-0.072	-0.072	0.000	0.000	0.000	0.000
131	A	140	ILE	0	-0.012	-0.010	11.203	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.019	0.008	15.135	0.062	0.062	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.019	-0.029	15.486	0.018	0.018	0.000	0.000	0.000	0.000
134	A	143	LYS	1	0.848	0.911	17.737	0.681	0.681	0.000	0.000	0.000	0.000
135	A	144	ALA	0	0.080	0.037	17.450	0.065	0.065	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.826	-0.875	18.613	-0.520	-0.520	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.817	0.888	20.333	0.456	0.456	0.000	0.000	0.000	0.000
138	A	147	ILE	0	0.004	0.022	22.457	0.032	0.032	0.000	0.000	0.000	0.000
139	A	148	PRO	0	0.032	0.014	23.510	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	149	LYS	1	1.053	1.019	19.577	0.287	0.287	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.038	0.027	23.680	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.868	0.917	25.806	0.202	0.202	0.000	0.000	0.000	0.000
143	A	152	TRP	0	0.022	0.018	17.769	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	153	ASP	-1	-0.775	-0.864	23.174	-0.261	-0.261	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.967	0.990	24.254	0.192	0.192	0.000	0.000	0.000	0.000
146	A	155	HIS	0	-0.015	-0.019	23.883	0.011	0.011	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.028	0.009	21.256	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	157	LYS	1	0.839	0.911	22.711	0.223	0.223	0.000	0.000	0.000	0.000
149	A	158	VAL	0	0.017	0.019	25.944	0.003	0.003	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.011	0.011	20.823	0.001	0.001	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.859	0.905	19.334	0.360	0.360	0.000	0.000	0.000	0.000
152	A	161	GLN	0	-0.015	-0.014	24.053	0.010	0.010	0.000	0.000	0.000	0.000
153	A	162	THR	0	-0.065	-0.046	26.950	0.015	0.015	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.027	-0.018	21.740	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	ASN	0	-0.018	0.003	25.561	0.009	0.009	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.059	-0.024	19.883	0.002	0.002	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.787	-0.901	21.492	-0.235	-0.235	0.000	0.000	0.000	0.000
158	A	167	PRO	0	-0.033	-0.028	21.494	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.826	-0.879	18.504	-0.199	-0.199	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.729	-0.798	17.009	-0.456	-0.456	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.811	-0.893	12.234	-0.669	-0.669	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.046	-0.020	15.587	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	172	ILE	0	-0.039	-0.006	10.541	0.032	0.032	0.000	0.000	0.000	0.000
164	A	173	LEU	0	-0.009	-0.009	14.378	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	174	PHE	0	0.042	0.019	9.565	0.035	0.035	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.049	-0.045	13.498	0.146	0.146	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.041	0.007	13.581	-0.099	-0.099	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.865	-0.925	14.599	-0.675	-0.675	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.019	-0.028	15.587	0.017	0.017	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.856	0.932	10.102	0.917	0.917	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.863	0.932	10.185	0.569	0.569	0.000	0.000	0.000	0.000
172	A	181	GLY	0	0.019	-0.007	10.715	0.049	0.049	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.803	0.893	5.031	3.387	3.387	0.000	0.000	0.000	0.000
174	A	183	ASP	-1	-0.857	-0.929	4.304	-3.611	-3.566	-0.001	-0.017	-0.026	0.000
175	A	184	GLU	-1	-0.828	-0.912	5.367	-1.199	-1.111	-0.001	-0.001	-0.085	0.000
176	A	185	ALA	0	0.010	0.002	7.856	0.161	0.161	0.000	0.000	0.000	0.000
177	A	186	TRP	0	0.017	-0.018	2.456	-6.637	-4.156	8.451	-2.501	-8.431	-0.029
178	A	187	GLY	0	0.023	0.015	4.098	0.380	0.649	-0.001	-0.031	-0.237	0.000
179	A	188	ALA	0	-0.026	-0.024	5.883	0.449	0.449	0.000	0.000	0.000	0.000
180	A	189	ILE	0	0.011	0.001	4.839	0.183	0.183	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.808	0.881	2.285	-8.637	-15.138	13.896	-2.967	-4.428	0.003
182	A	191	LYS	1	0.780	0.884	6.441	0.897	0.897	0.000	0.000	0.000	0.000
183	A	192	MET	0	-0.019	0.000	9.761	0.152	0.152	0.000	0.000	0.000	0.000
184	A	193	ILE	0	-0.006	-0.006	5.605	0.046	0.046	0.000	0.000	0.000	0.000
185	A	194	ASN	0	-0.085	-0.044	9.530	0.179	0.179	0.000	0.000	0.000	0.000
186	A	195	ARG	1	0.829	0.916	11.729	0.248	0.248	0.000	0.000	0.000	0.000

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