FMO DATABASE

FMODB ID: QNN1Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2320923.440817
FMO2-HF: Nuclear repulsion	2239627.258605
FMO2-HF: Total energy	-81296.182213
FMO2-MP2: Total energy	-81535.168961

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.
-7.809	-0.222	10.019	-4.689	-12.917	-0.017

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 : 0.022 / q_NPA : 0.015

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	0.067	0.008	3.362	-1.515	0.873	0.028	-1.243	-1.174	0.002
4	A	25	GLY	0	0.001	0.010	5.706	0.430	0.430	0.000	0.000	0.000	0.000
5	A	26	THR	0	-0.019	-0.054	2.298	0.307	-0.052	2.878	-0.457	-2.062	-0.001
6	A	27	ILE	0	-0.022	0.004	2.269	-1.166	-0.059	1.771	-0.512	-2.366	-0.004
7	A	28	GLU	-1	-0.813	-0.914	4.420	-0.604	-0.447	0.000	-0.030	-0.127	0.000
8	A	29	ARG	1	0.746	0.859	6.110	0.523	0.523	0.000	0.000	0.000	0.000
9	A	30	PHE	0	0.022	0.000	5.364	0.137	0.137	0.000	0.000	0.000	0.000
10	A	31	LEU	0	-0.020	-0.009	6.751	0.110	0.110	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.029	0.005	8.993	0.065	0.065	0.000	0.000	0.000	0.000
12	A	33	HIS	0	-0.004	0.009	10.812	0.065	0.065	0.000	0.000	0.000	0.000
13	A	34	SER	0	-0.076	-0.037	10.486	0.025	0.025	0.000	0.000	0.000	0.000
14	A	35	HIS	0	0.019	0.006	12.584	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	36	ARG	1	0.895	0.941	10.995	0.486	0.486	0.000	0.000	0.000	0.000
16	A	37	ARG	1	0.893	0.960	14.941	0.127	0.127	0.000	0.000	0.000	0.000
17	A	38	ARG	1	0.907	0.950	16.627	0.186	0.186	0.000	0.000	0.000	0.000
18	A	39	TYR	0	0.015	-0.010	16.841	0.026	0.026	0.000	0.000	0.000	0.000
19	A	40	PRO	0	0.019	0.011	20.516	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	41	THR	0	-0.003	0.017	22.033	0.004	0.004	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.897	0.928	23.534	0.060	0.060	0.000	0.000	0.000	0.000
22	A	43	THR	0	0.015	0.020	22.359	0.007	0.007	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.725	-0.849	22.041	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	45	VAL	0	-0.066	-0.038	17.041	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	46	PHE	0	0.002	0.011	16.134	0.004	0.004	0.000	0.000	0.000	0.000
26	A	47	ARG	1	0.743	0.826	21.657	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	48	PRO	0	0.013	0.006	23.911	0.005	0.005	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.030	0.021	25.247	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	50	ASP	-1	-0.843	-0.911	23.238	0.013	0.013	0.000	0.000	0.000	0.000
30	A	51	PRO	0	0.030	-0.005	23.076	0.010	0.010	0.000	0.000	0.000	0.000
31	A	52	ALA	0	-0.034	-0.007	19.626	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	53	GLY	0	0.058	0.028	19.195	0.010	0.010	0.000	0.000	0.000	0.000
33	A	54	THR	0	-0.050	-0.027	15.380	0.005	0.005	0.000	0.000	0.000	0.000
34	A	55	LEU	0	-0.002	0.033	7.976	0.017	0.017	0.000	0.000	0.000	0.000
35	A	56	TYR	0	-0.027	-0.032	11.350	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	57	TYR	0	0.017	0.005	3.624	-0.416	-0.128	0.006	-0.046	-0.249	0.000
37	A	58	VAL	0	-0.013	0.005	8.536	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	59	ILE	0	0.017	0.021	8.518	-0.127	-0.127	0.000	0.000	0.000	0.000
39	A	60	SER	0	-0.014	-0.004	10.366	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	61	GLY	0	0.020	0.007	13.344	0.043	0.043	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.008	-0.006	14.213	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.045	0.004	14.185	0.013	0.013	0.000	0.000	0.000	0.000
43	A	64	SER	0	0.003	0.004	16.787	0.002	0.002	0.000	0.000	0.000	0.000
44	A	65	ILE	0	0.043	0.042	15.231	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	66	ILE	0	-0.080	-0.051	18.496	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	67	ALA	0	0.042	0.038	22.260	0.004	0.004	0.000	0.000	0.000	0.000
47	A	68	GLU	-1	-0.804	-0.902	24.583	0.016	0.016	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.903	-0.947	27.927	0.064	0.064	0.000	0.000	0.000	0.000
49	A	70	ASP	-1	-0.899	-0.945	31.449	0.042	0.042	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.889	-0.934	34.627	0.027	0.027	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.927	-0.955	32.599	0.013	0.013	0.000	0.000	0.000	0.000
52	A	73	ARG	1	0.754	0.871	32.277	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	74	GLU	-1	-0.717	-0.828	27.293	0.005	0.005	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.059	-0.029	25.581	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	76	VAL	0	-0.025	-0.015	21.387	0.006	0.006	0.000	0.000	0.000	0.000
56	A	77	LEU	0	0.012	-0.009	19.421	0.002	0.002	0.000	0.000	0.000	0.000
57	A	78	GLY	0	-0.013	-0.008	17.847	0.014	0.014	0.000	0.000	0.000	0.000
58	A	79	TYR	0	-0.065	-0.057	17.178	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	80	PHE	0	0.055	0.022	12.074	0.021	0.021	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.059	0.017	11.411	0.000	0.000	0.000	0.000	0.000	0.000
61	A	82	SER	0	-0.059	-0.055	9.285	0.046	0.046	0.000	0.000	0.000	0.000
62	A	83	GLY	0	0.012	0.019	5.028	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.899	-0.936	5.036	0.193	0.302	-0.001	-0.001	-0.106	0.000
64	A	85	PHE	0	0.020	0.006	2.489	-0.792	-0.194	0.569	-0.190	-0.977	0.000
65	A	86	VAL	0	-0.030	-0.011	7.665	0.068	0.068	0.000	0.000	0.000	0.000
66	A	87	GLY	0	0.070	0.028	11.500	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	88	GLU	-1	-0.823	-0.921	10.642	0.223	0.223	0.000	0.000	0.000	0.000
68	A	89	MET	0	-0.004	0.007	12.584	0.027	0.027	0.000	0.000	0.000	0.000
69	A	90	GLY	0	0.096	0.043	15.756	0.019	0.019	0.000	0.000	0.000	0.000
70	A	91	LEU	0	-0.097	-0.031	10.416	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	92	PHE	0	-0.083	-0.058	9.867	0.055	0.055	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.037	-0.014	16.071	0.004	0.004	0.000	0.000	0.000	0.000
73	A	94	GLU	-1	-0.942	-0.968	19.619	0.131	0.131	0.000	0.000	0.000	0.000
74	A	95	SER	0	0.009	0.001	21.988	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	96	ASP	-1	-0.879	-0.927	22.447	0.084	0.084	0.000	0.000	0.000	0.000
76	A	97	THR	0	-0.086	-0.046	24.010	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	98	ARG	1	0.738	0.865	16.247	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.786	-0.887	21.105	0.092	0.092	0.000	0.000	0.000	0.000
79	A	100	VAL	0	-0.070	-0.043	18.587	0.001	0.001	0.000	0.000	0.000	0.000
80	A	101	ILE	0	-0.001	0.008	21.468	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.020	0.003	15.401	0.005	0.005	0.000	0.000	0.000	0.000
82	A	103	ARG	1	0.755	0.839	19.237	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	104	THR	0	-0.019	-0.031	18.355	0.000	0.000	0.000	0.000	0.000	0.000
84	A	105	ARG	1	0.744	0.852	19.560	0.052	0.052	0.000	0.000	0.000	0.000
85	A	106	THR	0	-0.012	-0.012	18.627	0.003	0.003	0.000	0.000	0.000	0.000
86	A	107	GLN	0	0.035	0.019	20.632	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	108	CYS	0	-0.041	-0.003	16.033	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	109	GLU	-1	-0.910	-0.965	14.325	-0.321	-0.321	0.000	0.000	0.000	0.000
89	A	110	LEU	0	-0.003	0.011	12.251	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	111	ALA	0	0.058	0.033	9.434	0.005	0.005	0.000	0.000	0.000	0.000
91	A	112	GLU	-1	-0.825	-0.899	11.414	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	113	ILE	0	-0.007	-0.008	10.272	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	114	SER	0	0.064	0.030	13.481	0.022	0.022	0.000	0.000	0.000	0.000
94	A	115	TYR	0	0.021	-0.012	13.702	0.008	0.008	0.000	0.000	0.000	0.000
95	A	116	GLU	-1	-0.905	-0.944	14.739	0.103	0.103	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.900	0.948	14.150	0.036	0.036	0.000	0.000	0.000	0.000
97	A	118	LEU	0	0.000	-0.001	8.085	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	119	GLN	0	0.074	0.031	11.740	0.058	0.058	0.000	0.000	0.000	0.000
99	A	120	GLN	0	0.018	0.013	13.942	0.010	0.010	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.050	-0.010	11.325	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	122	PHE	0	0.007	-0.010	7.209	0.042	0.042	0.000	0.000	0.000	0.000
102	A	123	GLN	0	0.000	0.005	11.752	0.013	0.013	0.000	0.000	0.000	0.000
103	A	124	THR	0	-0.031	-0.032	14.178	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.031	-0.016	13.495	0.015	0.015	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.030	-0.005	7.681	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	127	SER	0	0.013	0.018	8.976	0.139	0.139	0.000	0.000	0.000	0.000
107	A	128	PRO	0	-0.002	-0.020	9.895	0.105	0.105	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.774	-0.857	5.263	0.246	0.246	0.000	0.000	0.000	0.000
109	A	130	ALA	0	0.011	0.027	5.292	0.510	0.510	0.000	0.000	0.000	0.000
110	A	131	PRO	0	0.005	0.000	6.853	0.197	0.197	0.000	0.000	0.000	0.000
111	A	132	ARG	1	0.818	0.903	2.312	-1.628	-0.894	1.106	-0.424	-1.416	0.001
112	A	133	ILE	0	0.023	0.007	2.685	-1.671	0.318	1.414	-1.114	-2.288	-0.013
113	A	134	LEU	0	0.018	0.012	3.627	-0.090	-0.169	0.009	0.209	-0.139	0.000
114	A	135	TYR	0	-0.001	0.007	4.884	-0.464	-0.464	0.000	0.000	0.000	0.000
115	A	136	ALA	0	-0.011	-0.009	2.335	-0.962	-0.507	2.239	-0.821	-1.873	-0.002
116	A	137	ILE	0	0.034	0.016	4.356	-0.733	-0.533	0.000	-0.060	-0.140	0.000
117	A	138	GLY	0	0.054	0.036	6.644	-0.186	-0.186	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.015	-0.001	6.610	-0.306	-0.306	0.000	0.000	0.000	0.000
119	A	140	GLN	0	-0.046	-0.026	5.250	-0.222	-0.222	0.000	0.000	0.000	0.000
120	A	141	LEU	0	0.030	0.014	8.980	-0.139	-0.139	0.000	0.000	0.000	0.000
121	A	142	SER	0	-0.022	-0.020	11.627	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	143	LYS	1	0.907	0.955	9.687	-0.436	-0.436	0.000	0.000	0.000	0.000
123	A	144	ARG	1	0.821	0.880	9.654	-0.291	-0.291	0.000	0.000	0.000	0.000
124	A	145	LEU	0	0.040	0.046	15.026	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	146	LEU	0	-0.001	0.015	16.776	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.831	-0.918	17.293	0.135	0.135	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.012	-0.010	18.543	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	149	THR	0	-0.015	-0.017	20.887	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	150	ARG	1	0.834	0.906	18.742	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	151	LYS	1	0.829	0.920	22.632	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.044	0.017	24.909	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	153	SER	0	-0.004	-0.014	26.582	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	154	ARG	1	0.769	0.854	24.088	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.051	-0.040	27.559	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	156	ALA	0	-0.006	0.018	30.929	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	157	PHE	0	-0.020	-0.006	31.654	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	158	LEU	0	-0.025	0.002	31.082	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.738	-0.850	34.732	0.026	0.026	0.000	0.000	0.000	0.000
139	A	160	VAL	0	0.004	-0.004	34.425	0.001	0.001	0.000	0.000	0.000	0.000
140	A	161	THR	0	-0.048	-0.057	34.382	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	162	ASP	-1	-0.754	-0.851	33.587	0.039	0.039	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.810	0.908	30.503	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	164	ILE	0	-0.011	0.010	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	165	VAL	0	0.028	0.014	30.369	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	166	ARG	1	0.829	0.884	28.088	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	167	THR	0	0.000	-0.013	25.261	0.002	0.002	0.000	0.000	0.000	0.000
147	A	168	LEU	0	-0.055	-0.034	25.755	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	169	HIS	0	0.004	-0.009	26.644	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	170	ASP	-1	-0.790	-0.855	21.953	0.045	0.045	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.005	-0.017	21.875	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.111	-0.058	23.096	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.899	0.935	18.237	0.059	0.059	0.000	0.000	0.000	0.000
153	A	174	GLU	-1	-0.854	-0.921	16.342	-0.091	-0.091	0.000	0.000	0.000	0.000
154	A	175	PRO	0	-0.020	-0.020	14.716	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	176	GLU	-1	-0.962	-0.973	18.041	-0.130	-0.130	0.000	0.000	0.000	0.000
156	A	177	ALA	0	-0.026	-0.001	20.329	0.010	0.010	0.000	0.000	0.000	0.000
157	A	178	MET	0	-0.042	-0.026	23.243	0.000	0.000	0.000	0.000	0.000	0.000
158	A	179	SER	0	0.012	0.015	25.557	0.013	0.013	0.000	0.000	0.000	0.000
159	A	180	HIS	0	0.005	-0.012	27.856	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	181	PRO	0	0.019	-0.001	31.668	0.003	0.003	0.000	0.000	0.000	0.000
161	A	182	GLN	0	0.000	0.009	34.520	0.001	0.001	0.000	0.000	0.000	0.000
162	A	183	GLY	0	0.052	0.034	31.236	0.007	0.007	0.000	0.000	0.000	0.000
163	A	184	THR	0	-0.036	-0.005	25.914	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	185	GLN	0	0.004	0.024	27.473	0.011	0.011	0.000	0.000	0.000	0.000
165	A	186	LEU	0	0.050	0.046	26.168	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	187	ARG	1	0.884	0.925	24.818	0.098	0.098	0.000	0.000	0.000	0.000
167	A	188	VAL	0	0.082	0.034	26.413	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	189	SER	0	-0.051	-0.032	27.817	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	190	ARG	1	0.896	0.923	30.457	0.030	0.030	0.000	0.000	0.000	0.000
170	A	191	GLN	0	0.049	0.025	31.232	0.003	0.003	0.000	0.000	0.000	0.000
171	A	192	GLU	-1	-0.748	-0.829	24.683	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	193	LEU	0	0.029	0.011	27.513	0.005	0.005	0.000	0.000	0.000	0.000
173	A	194	ALA	0	-0.009	-0.023	29.468	0.006	0.006	0.000	0.000	0.000	0.000
174	A	195	ARG	1	0.821	0.890	26.574	0.011	0.011	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.026	0.012	22.889	0.008	0.008	0.000	0.000	0.000	0.000
176	A	197	VAL	0	-0.004	0.004	26.365	0.010	0.010	0.000	0.000	0.000	0.000
177	A	198	GLY	0	0.119	0.075	29.330	0.004	0.004	0.000	0.000	0.000	0.000
178	A	199	CYS	0	-0.085	-0.036	31.262	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	SER	0	0.053	0.020	34.187	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	201	ARG	1	1.021	0.992	35.286	0.010	0.010	0.000	0.000	0.000	0.000
181	A	202	GLU	-1	-0.825	-0.889	36.257	0.004	0.004	0.000	0.000	0.000	0.000
182	A	203	MET	0	0.045	0.040	37.447	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.061	0.031	33.808	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	205	GLY	0	-0.048	-0.031	35.671	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	206	ARG	1	0.837	0.893	37.981	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	207	VAL	0	0.057	0.029	36.033	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	208	LEU	0	-0.009	0.003	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	209	LYS	1	0.929	0.957	37.148	0.008	0.008	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.843	0.912	40.757	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	211	LEU	0	0.038	0.010	35.151	0.000	0.000	0.000	0.000	0.000	0.000
191	A	212	GLN	0	-0.009	-0.002	39.148	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	213	ALA	0	-0.060	-0.028	40.304	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.833	-0.888	40.757	0.003	0.003	0.000	0.000	0.000	0.000
194	A	215	GLY	0	0.001	0.010	41.359	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	LEU	0	0.004	-0.006	35.955	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.030	-0.008	33.724	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	218	HIS	0	0.020	0.039	35.773	0.004	0.004	0.000	0.000	0.000	0.000
198	A	219	ALA	0	-0.002	0.002	35.122	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.969	0.973	35.040	0.047	0.047	0.000	0.000	0.000	0.000
200	A	221	GLY	0	0.030	0.026	34.770	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	222	LYS	1	0.784	0.883	27.329	0.068	0.068	0.000	0.000	0.000	0.000
202	A	223	THR	0	0.053	0.031	29.854	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	224	VAL	0	-0.011	-0.012	30.478	0.005	0.005	0.000	0.000	0.000	0.000
204	A	225	VAL	0	-0.014	0.005	30.624	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	226	LEU	0	0.028	0.016	28.935	0.005	0.005	0.000	0.000	0.000	0.000
206	A	227	TYR	0	-0.033	-0.044	31.840	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	228	GLY	0	0.009	0.008	31.459	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)