FMO DATABASE

FMODB ID: RYY58

Calculation Name: 3IWZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IWZ

Chain ID: A

ChEMBL ID:

UniProt ID: P22260

Base Structure: X-ray

Registration Date: 2023-09-27

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2315357.626502
FMO2-HF: Nuclear repulsion	2234061.951867
FMO2-HF: Total energy	-81295.674635
FMO2-MP2: Total energy	-81534.689437

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:22:LEU)

Summations of interaction energy for fragment #1(A:22:LEU)

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.
-8.844	-1.641	11.907	-4.868	-14.241	-0.018

Interaction energy analysis for fragmet #1(A:22:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.007

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	24	ALA	0	0.076	0.011	3.450	-1.950	0.646	0.007	-1.373	-1.230	0.004
4	A	25	GLY	0	0.009	0.017	6.104	0.383	0.383	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.043	-0.065	2.347	0.211	-0.067	2.698	-0.412	-2.008	-0.001
6	A	27	ILE	0	-0.016	0.000	2.110	-1.004	-0.361	2.986	-0.724	-2.905	-0.007
7	A	28	GLU	-1	-0.877	-0.955	4.205	-0.737	-0.549	0.002	-0.045	-0.144	0.000
8	A	29	ARG	1	0.775	0.863	6.483	0.283	0.283	0.000	0.000	0.000	0.000
9	A	30	PHE	0	-0.004	-0.011	4.970	0.116	0.116	0.000	0.000	0.000	0.000
10	A	31	LEU	0	-0.017	-0.011	6.644	0.098	0.098	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.025	0.019	8.814	0.051	0.051	0.000	0.000	0.000	0.000
12	A	33	HIS	0	0.001	0.003	10.998	0.051	0.051	0.000	0.000	0.000	0.000
13	A	34	SER	0	-0.090	-0.039	9.923	0.019	0.019	0.000	0.000	0.000	0.000
14	A	35	HIS	0	-0.011	-0.006	12.064	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	36	ARG	1	0.929	0.970	11.062	0.468	0.468	0.000	0.000	0.000	0.000
16	A	37	ARG	1	0.931	0.989	15.150	0.124	0.124	0.000	0.000	0.000	0.000
17	A	38	ARG	1	0.933	0.951	16.983	0.182	0.182	0.000	0.000	0.000	0.000
18	A	39	TYR	0	0.017	-0.001	17.096	0.019	0.019	0.000	0.000	0.000	0.000
19	A	40	PRO	0	0.030	0.024	20.675	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	41	THR	0	0.010	0.009	22.433	0.003	0.003	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.895	0.936	23.601	0.066	0.066	0.000	0.000	0.000	0.000
22	A	43	THR	0	0.008	0.007	22.487	0.008	0.008	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.744	-0.851	21.971	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	45	VAL	0	-0.078	-0.046	17.271	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	46	PHE	0	0.010	0.002	16.296	0.005	0.005	0.000	0.000	0.000	0.000
26	A	47	ARG	1	0.768	0.840	21.920	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	48	PRO	0	0.018	0.008	24.198	0.003	0.003	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.032	0.022	25.212	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	50	ASP	-1	-0.860	-0.913	23.324	0.013	0.013	0.000	0.000	0.000	0.000
30	A	51	PRO	0	0.039	0.004	23.176	0.009	0.009	0.000	0.000	0.000	0.000
31	A	52	ALA	0	-0.049	-0.014	19.401	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	53	GLY	0	0.064	0.027	18.743	0.012	0.012	0.000	0.000	0.000	0.000
33	A	54	THR	0	-0.073	-0.038	15.166	0.005	0.005	0.000	0.000	0.000	0.000
34	A	55	LEU	0	0.004	0.032	7.806	0.018	0.018	0.000	0.000	0.000	0.000
35	A	56	TYR	0	-0.034	-0.044	11.385	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	57	TYR	0	0.017	0.010	3.346	-0.460	-0.141	0.012	-0.054	-0.278	0.000
37	A	58	VAL	0	-0.002	-0.006	8.582	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	59	ILE	0	0.017	0.023	8.708	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	60	SER	0	-0.013	-0.002	10.267	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	61	GLY	0	0.008	0.005	13.288	0.045	0.045	0.000	0.000	0.000	0.000
41	A	62	SER	0	0.001	-0.008	14.163	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.034	0.002	14.111	0.017	0.017	0.000	0.000	0.000	0.000
43	A	64	SER	0	-0.003	-0.003	16.755	0.004	0.004	0.000	0.000	0.000	0.000
44	A	65	ILE	0	0.021	0.024	15.453	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	66	ILE	0	-0.078	-0.057	18.895	0.001	0.001	0.000	0.000	0.000	0.000
46	A	67	ALA	0	0.050	0.040	22.568	0.003	0.003	0.000	0.000	0.000	0.000
47	A	68	GLU	-1	-0.793	-0.893	24.692	0.014	0.014	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.883	-0.946	27.873	0.060	0.060	0.000	0.000	0.000	0.000
49	A	70	ASP	-1	-0.892	-0.940	31.311	0.040	0.040	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.913	-0.943	34.406	0.024	0.024	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.932	-0.960	32.447	0.010	0.010	0.000	0.000	0.000	0.000
52	A	73	ARG	1	0.769	0.885	32.483	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.757	-0.859	27.402	0.000	0.000	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.031	-0.014	25.715	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	76	VAL	0	-0.057	-0.035	21.931	0.005	0.005	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.018	-0.012	19.750	0.003	0.003	0.000	0.000	0.000	0.000
57	A	78	GLY	0	-0.022	-0.006	17.966	0.015	0.015	0.000	0.000	0.000	0.000
58	A	79	TYR	0	-0.067	-0.057	17.246	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	80	PHE	0	0.058	0.022	11.997	0.021	0.021	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.058	0.029	12.022	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	82	SER	0	-0.018	-0.049	9.137	0.058	0.058	0.000	0.000	0.000	0.000
62	A	83	GLY	0	-0.017	0.005	5.062	-0.113	-0.113	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.902	-0.947	4.986	0.186	0.298	-0.001	-0.001	-0.110	0.000
64	A	85	PHE	0	-0.004	0.002	2.411	-0.818	-0.208	0.722	-0.200	-1.132	0.000
65	A	86	VAL	0	-0.003	-0.006	7.873	0.062	0.062	0.000	0.000	0.000	0.000
66	A	87	GLY	0	0.059	0.026	11.614	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	88	GLU	-1	-0.795	-0.915	10.345	0.224	0.224	0.000	0.000	0.000	0.000
68	A	89	MET	0	0.016	0.024	12.265	0.028	0.028	0.000	0.000	0.000	0.000
69	A	90	GLY	0	0.084	0.050	15.314	0.017	0.017	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.100	-0.036	10.411	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	92	PHE	0	-0.099	-0.075	9.903	0.058	0.058	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.045	-0.024	15.905	0.000	0.000	0.000	0.000	0.000	0.000
73	A	94	GLU	-1	-0.941	-0.965	19.327	0.130	0.130	0.000	0.000	0.000	0.000
74	A	95	SER	0	0.010	-0.004	21.424	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	96	ASP	-1	-0.879	-0.926	22.114	0.084	0.084	0.000	0.000	0.000	0.000
76	A	97	THR	0	-0.055	-0.024	23.985	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	98	ARG	1	0.746	0.890	16.000	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.810	-0.920	20.904	0.093	0.093	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.077	-0.041	18.664	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	101	ILE	0	-0.001	0.007	21.620	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.024	0.013	15.570	0.001	0.001	0.000	0.000	0.000	0.000
82	A	103	ARG	1	0.737	0.829	19.299	0.006	0.006	0.000	0.000	0.000	0.000
83	A	104	THR	0	-0.002	-0.005	18.321	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	105	ARG	1	0.777	0.866	19.453	0.058	0.058	0.000	0.000	0.000	0.000
85	A	106	THR	0	-0.017	-0.020	18.687	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	107	GLN	0	-0.004	0.010	20.481	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	108	CYS	0	-0.040	-0.024	15.934	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	109	GLU	-1	-0.859	-0.926	14.344	-0.327	-0.327	0.000	0.000	0.000	0.000
89	A	110	LEU	0	-0.029	-0.007	12.416	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	111	ALA	0	0.045	0.028	9.716	0.013	0.013	0.000	0.000	0.000	0.000
91	A	112	GLU	-1	-0.852	-0.918	11.166	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.014	-0.003	9.770	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	114	SER	0	0.052	0.028	12.973	0.024	0.024	0.000	0.000	0.000	0.000
94	A	115	TYR	0	0.042	-0.006	13.446	0.009	0.009	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.900	-0.939	14.854	0.108	0.108	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.911	0.955	14.215	0.017	0.017	0.000	0.000	0.000	0.000
97	A	118	LEU	0	0.003	0.003	8.272	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	119	GLN	0	0.072	0.022	11.794	0.065	0.065	0.000	0.000	0.000	0.000
99	A	120	GLN	0	0.003	0.013	13.706	0.010	0.010	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.056	-0.039	11.480	0.001	0.001	0.000	0.000	0.000	0.000
101	A	122	PHE	0	-0.011	-0.010	7.178	0.039	0.039	0.000	0.000	0.000	0.000
102	A	123	GLN	0	-0.007	0.003	11.622	0.020	0.020	0.000	0.000	0.000	0.000
103	A	124	THR	0	-0.044	-0.030	14.130	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.010	0.000	13.204	0.007	0.007	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.027	-0.011	7.579	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	127	SER	0	0.011	0.026	8.900	0.126	0.126	0.000	0.000	0.000	0.000
107	A	128	PRO	0	-0.002	-0.022	9.563	0.095	0.095	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.771	-0.847	4.726	0.476	0.506	-0.001	-0.003	-0.026	0.000
109	A	130	ALA	0	0.029	0.044	5.046	0.350	0.438	-0.001	0.000	-0.086	0.000
110	A	131	PRO	0	0.025	0.001	6.694	0.190	0.190	0.000	0.000	0.000	0.000
111	A	132	ARG	1	0.849	0.911	2.170	-1.708	-1.388	1.774	-0.543	-1.551	0.002
112	A	133	ILE	0	0.031	0.008	2.629	-1.799	0.163	2.171	-1.293	-2.840	-0.014
113	A	134	LEU	0	0.010	0.006	3.388	0.145	-0.162	0.028	0.465	-0.186	0.000
114	A	135	TYR	0	-0.002	0.005	5.224	-0.396	-0.396	0.000	0.000	0.000	0.000
115	A	136	ALA	0	-0.010	-0.011	2.422	-1.076	-0.325	1.510	-0.643	-1.618	-0.002
116	A	137	ILE	0	0.030	0.012	4.396	-0.757	-0.588	0.000	-0.042	-0.127	0.000
117	A	138	GLY	0	0.055	0.035	6.584	-0.221	-0.221	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.028	-0.006	6.537	-0.320	-0.320	0.000	0.000	0.000	0.000
119	A	140	GLN	0	-0.021	-0.007	5.446	-0.231	-0.231	0.000	0.000	0.000	0.000
120	A	141	LEU	0	0.038	0.031	9.373	-0.145	-0.145	0.000	0.000	0.000	0.000
121	A	142	SER	0	-0.012	-0.014	11.827	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	143	LYS	1	0.909	0.958	9.457	-0.468	-0.468	0.000	0.000	0.000	0.000
123	A	144	ARG	1	0.828	0.901	9.871	-0.298	-0.298	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.043	0.049	15.259	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	146	LEU	0	-0.021	0.010	17.014	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.829	-0.922	17.259	0.122	0.122	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.028	-0.029	18.663	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	149	THR	0	-0.013	-0.016	21.030	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	150	ARG	1	0.860	0.915	19.045	-0.173	-0.173	0.000	0.000	0.000	0.000
130	A	151	LYS	1	0.829	0.918	22.962	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.047	0.018	25.148	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.015	-0.012	27.098	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	154	ARG	1	0.799	0.881	23.888	-0.072	-0.072	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.039	-0.022	27.858	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	156	ALA	0	-0.011	0.018	31.202	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	157	PHE	0	-0.026	-0.015	32.237	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	158	LEU	0	-0.035	0.002	31.324	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.757	-0.860	34.875	0.022	0.022	0.000	0.000	0.000	0.000
139	A	160	VAL	0	0.018	-0.013	34.618	0.000	0.000	0.000	0.000	0.000	0.000
140	A	161	THR	0	-0.051	-0.053	34.591	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	162	ASP	-1	-0.755	-0.865	33.507	0.032	0.032	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.834	0.930	30.544	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	164	ILE	0	-0.005	0.002	29.977	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	165	VAL	0	0.019	0.019	30.798	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	166	ARG	1	0.849	0.889	27.796	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	167	THR	0	-0.005	-0.006	25.664	0.002	0.002	0.000	0.000	0.000	0.000
147	A	168	LEU	0	-0.056	-0.035	26.022	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	169	HIS	0	0.005	-0.016	26.576	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	170	ASP	-1	-0.829	-0.881	22.005	0.036	0.036	0.000	0.000	0.000	0.000
150	A	171	LEU	0	0.009	-0.007	21.741	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.085	-0.038	22.643	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.899	0.938	17.838	0.067	0.067	0.000	0.000	0.000	0.000
153	A	174	GLU	-1	-0.872	-0.930	16.658	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.011	-0.008	14.762	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	176	GLU	-1	-0.987	-0.987	18.062	-0.143	-0.143	0.000	0.000	0.000	0.000
156	A	177	ALA	0	-0.077	-0.035	20.321	0.012	0.012	0.000	0.000	0.000	0.000
157	A	178	MET	0	-0.013	0.008	23.249	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	179	SER	0	0.024	0.008	25.606	0.015	0.015	0.000	0.000	0.000	0.000
159	A	180	HIS	0	0.013	-0.004	27.669	0.000	0.000	0.000	0.000	0.000	0.000
160	A	181	PRO	0	0.027	0.004	31.437	0.002	0.002	0.000	0.000	0.000	0.000
161	A	182	GLN	0	-0.016	-0.010	34.355	0.001	0.001	0.000	0.000	0.000	0.000
162	A	183	GLY	0	0.044	0.029	31.223	0.007	0.007	0.000	0.000	0.000	0.000
163	A	184	THR	0	-0.030	-0.006	25.452	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	185	GLN	0	0.011	0.011	28.096	0.012	0.012	0.000	0.000	0.000	0.000
165	A	186	LEU	0	0.013	0.025	26.542	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.858	0.913	25.291	0.102	0.102	0.000	0.000	0.000	0.000
167	A	188	VAL	0	0.079	0.048	25.989	0.000	0.000	0.000	0.000	0.000	0.000
168	A	189	SER	0	-0.075	-0.035	28.267	0.002	0.002	0.000	0.000	0.000	0.000
169	A	190	ARG	1	0.968	0.957	30.915	0.036	0.036	0.000	0.000	0.000	0.000
170	A	191	GLN	0	0.005	0.007	31.612	0.001	0.001	0.000	0.000	0.000	0.000
171	A	192	GLU	-1	-0.745	-0.825	24.925	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	193	LEU	0	0.047	0.033	28.178	0.005	0.005	0.000	0.000	0.000	0.000
173	A	194	ALA	0	-0.011	-0.025	29.901	0.006	0.006	0.000	0.000	0.000	0.000
174	A	195	ARG	1	0.823	0.896	26.950	0.018	0.018	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.033	0.005	23.361	0.008	0.008	0.000	0.000	0.000	0.000
176	A	197	VAL	0	-0.027	-0.007	26.855	0.010	0.010	0.000	0.000	0.000	0.000
177	A	198	GLY	0	0.104	0.070	29.646	0.004	0.004	0.000	0.000	0.000	0.000
178	A	199	CYS	0	-0.055	-0.016	31.359	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.071	0.045	34.147	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	201	ARG	1	1.042	0.993	35.492	0.014	0.014	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.877	-0.936	36.446	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	MET	0	0.062	0.057	37.857	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.061	0.023	34.278	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	205	GLY	0	-0.077	-0.042	36.252	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	206	ARG	1	0.836	0.889	38.558	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	207	VAL	0	0.054	0.024	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	208	LEU	0	-0.005	0.003	33.722	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	209	LYS	1	0.913	0.953	37.789	0.012	0.012	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.846	0.917	41.118	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	211	LEU	0	0.071	0.026	35.144	0.000	0.000	0.000	0.000	0.000	0.000
191	A	212	GLN	0	0.014	0.008	39.170	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	213	ALA	0	-0.077	-0.023	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.829	-0.892	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	215	GLY	0	-0.027	-0.012	41.128	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	LEU	0	-0.011	-0.012	35.758	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.012	0.001	33.721	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	218	HIS	0	0.021	0.046	36.157	0.005	0.005	0.000	0.000	0.000	0.000
198	A	219	ALA	0	0.001	0.000	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.986	0.982	35.511	0.053	0.053	0.000	0.000	0.000	0.000
200	A	221	GLY	0	0.002	0.007	34.956	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	222	LYS	1	0.893	0.932	27.839	0.073	0.073	0.000	0.000	0.000	0.000
202	A	223	THR	0	0.003	-0.011	30.328	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	224	VAL	0	0.018	0.019	30.952	0.005	0.005	0.000	0.000	0.000	0.000
204	A	225	VAL	0	-0.018	-0.009	31.042	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	226	LEU	0	0.007	0.007	28.494	0.005	0.005	0.000	0.000	0.000	0.000
206	A	227	TYR	0	-0.007	-0.032	31.465	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	228	GLY	0	0.010	0.019	30.936	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LEU)