FMO DATABASE

FMODB ID: RYYM8

Calculation Name: 4I2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I2O

Chain ID: A

ChEMBL ID:

UniProt ID: O69245

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	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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133006.808171
FMO2-HF: Nuclear repulsion	2055894.408488
FMO2-HF: Total energy	-77112.399683
FMO2-MP2: Total energy	-77337.187261

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:38:LEU)

Summations of interaction energy for fragment #1(A:38: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.
-1.748	0.554	0.014	-0.676	-1.642	0.001

Interaction energy analysis for fragmet #1(A:38:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.018

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	40	ALA	0	-0.012	-0.004	3.841	1.012	2.338	-0.008	-0.467	-0.851	0.001
4	A	41	THR	0	-0.057	-0.025	5.951	-0.270	-0.270	0.000	0.000	0.000	0.000
5	A	42	GLU	-1	-0.900	-0.957	9.686	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	43	PHE	0	-0.024	-0.009	12.631	0.045	0.045	0.000	0.000	0.000	0.000
7	A	44	SER	0	-0.014	-0.020	15.520	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	45	TYR	0	0.016	0.022	16.173	0.031	0.031	0.000	0.000	0.000	0.000
9	A	46	ARG	1	0.974	0.989	21.186	-0.104	-0.104	0.000	0.000	0.000	0.000
10	A	47	LYS	1	0.894	0.934	24.742	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	48	ASP	-1	-0.924	-0.962	26.390	0.066	0.066	0.000	0.000	0.000	0.000
12	A	49	GLU	-1	-0.903	-0.932	22.759	0.148	0.148	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.925	-0.970	22.731	0.185	0.185	0.000	0.000	0.000	0.000
14	A	51	ILE	0	-0.099	-0.050	16.760	0.006	0.006	0.000	0.000	0.000	0.000
15	A	52	TYR	0	-0.023	-0.013	16.111	0.052	0.052	0.000	0.000	0.000	0.000
16	A	53	GLY	0	0.083	0.044	20.259	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	54	GLU	-1	-0.943	-1.010	22.363	0.168	0.168	0.000	0.000	0.000	0.000
18	A	55	ASP	-1	-0.970	-0.972	23.758	0.178	0.178	0.000	0.000	0.000	0.000
19	A	56	GLU	-1	-0.898	-0.936	19.538	0.333	0.333	0.000	0.000	0.000	0.000
20	A	57	PRO	0	-0.003	-0.020	18.677	0.020	0.020	0.000	0.000	0.000	0.000
21	A	58	ALA	0	-0.008	-0.008	15.432	0.016	0.016	0.000	0.000	0.000	0.000
22	A	59	GLU	-1	-0.938	-0.965	12.777	0.725	0.725	0.000	0.000	0.000	0.000
23	A	60	TYR	0	-0.028	-0.021	9.942	0.353	0.353	0.000	0.000	0.000	0.000
24	A	61	VAL	0	-0.034	-0.012	8.367	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	62	TYR	0	0.058	0.021	9.214	0.201	0.201	0.000	0.000	0.000	0.000
26	A	63	GLN	0	-0.038	-0.022	9.771	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	64	VAL	0	0.011	0.018	11.601	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	65	VAL	0	-0.037	-0.007	12.939	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	66	THR	0	-0.026	-0.046	15.380	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	67	GLY	0	0.059	0.024	19.102	0.021	0.021	0.000	0.000	0.000	0.000
31	A	68	ALA	0	-0.041	-0.034	20.986	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	69	VAL	0	0.013	0.030	18.138	0.006	0.006	0.000	0.000	0.000	0.000
33	A	70	ARG	1	0.760	0.872	21.283	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	71	SER	0	0.046	-0.002	20.178	0.023	0.023	0.000	0.000	0.000	0.000
35	A	72	TYR	0	-0.044	-0.042	22.942	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.935	0.989	25.983	-0.131	-0.131	0.000	0.000	0.000	0.000
37	A	74	LEU	0	0.016	0.004	28.494	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	75	LEU	0	-0.010	-0.002	31.748	0.002	0.002	0.000	0.000	0.000	0.000
39	A	76	SER	0	0.055	0.007	35.092	0.000	0.000	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.914	-0.929	37.159	0.062	0.062	0.000	0.000	0.000	0.000
41	A	78	GLY	0	0.020	0.004	36.082	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	79	ARG	1	0.809	0.900	35.820	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	80	ARG	1	0.851	0.908	29.655	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	81	GLN	0	-0.051	-0.005	29.712	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	82	ILE	0	-0.043	-0.037	26.133	0.010	0.010	0.000	0.000	0.000	0.000
46	A	83	GLY	0	-0.007	-0.013	25.466	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	84	ALA	0	0.008	0.003	21.870	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	85	PHE	0	0.014	0.006	23.177	0.007	0.007	0.000	0.000	0.000	0.000
49	A	86	HIS	0	0.003	0.044	17.568	0.008	0.008	0.000	0.000	0.000	0.000
50	A	87	LEU	0	0.006	-0.012	19.192	0.004	0.004	0.000	0.000	0.000	0.000
51	A	88	PRO	0	0.008	-0.006	17.286	0.003	0.003	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.002	0.009	14.088	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.802	-0.881	13.657	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.043	-0.041	10.029	0.009	0.009	0.000	0.000	0.000	0.000
55	A	92	PHE	0	-0.005	-0.002	12.674	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	93	GLY	0	0.069	0.024	12.941	0.082	0.082	0.000	0.000	0.000	0.000
57	A	94	LEU	0	-0.039	-0.018	10.314	0.100	0.100	0.000	0.000	0.000	0.000
58	A	95	GLU	-1	-0.786	-0.896	13.273	0.213	0.213	0.000	0.000	0.000	0.000
59	A	96	SER	0	-0.046	-0.016	14.378	0.082	0.082	0.000	0.000	0.000	0.000
60	A	97	GLY	0	0.015	0.000	16.224	0.011	0.011	0.000	0.000	0.000	0.000
61	A	98	PRO	0	-0.004	-0.004	17.063	0.045	0.045	0.000	0.000	0.000	0.000
62	A	99	SER	0	0.014	0.000	18.814	0.024	0.024	0.000	0.000	0.000	0.000
63	A	100	HIS	1	0.883	0.974	15.236	-0.435	-0.435	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.954	0.989	19.927	-0.257	-0.257	0.000	0.000	0.000	0.000
65	A	102	LEU	0	-0.055	-0.031	21.700	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	103	ALA	0	0.081	0.052	21.695	0.027	0.027	0.000	0.000	0.000	0.000
67	A	104	ALA	0	0.005	0.000	19.535	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	105	GLU	-1	-0.815	-0.913	21.548	0.120	0.120	0.000	0.000	0.000	0.000
69	A	106	ALA	0	-0.006	0.006	21.691	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	107	ILE	0	-0.069	-0.037	22.861	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	108	ILE	0	-0.090	-0.052	24.064	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	109	ASP	-1	-0.816	-0.898	23.737	0.051	0.051	0.000	0.000	0.000	0.000
73	A	110	THR	0	-0.052	-0.049	18.006	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	111	SER	0	0.029	0.057	16.645	0.017	0.017	0.000	0.000	0.000	0.000
75	A	112	VAL	0	0.027	0.010	13.132	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	113	ARG	1	0.915	0.959	7.799	0.534	0.534	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.011	0.011	8.696	0.037	0.037	0.000	0.000	0.000	0.000
78	A	115	VAL	0	0.007	-0.001	3.404	-0.036	0.237	0.014	-0.092	-0.195	0.000
79	A	116	LYS	1	0.991	0.994	6.082	-2.047	-2.047	0.000	0.000	0.000	0.000
80	A	117	ARG	1	0.875	0.935	6.916	0.043	0.043	0.000	0.000	0.000	0.000
81	A	118	SER	0	0.004	-0.012	8.704	0.137	0.137	0.000	0.000	0.000	0.000
82	A	119	SER	0	-0.024	-0.019	3.573	-0.757	-0.450	0.009	-0.077	-0.240	0.000
83	A	120	LEU	0	0.003	0.004	3.914	-0.465	-0.198	0.000	-0.023	-0.244	0.000
84	A	121	GLU	-1	-0.860	-0.923	5.786	0.001	0.001	0.000	0.000	0.000	0.000
85	A	122	LYS	1	0.949	0.981	5.704	-0.816	-0.816	0.000	0.000	0.000	0.000
86	A	123	ALA	0	-0.012	-0.010	4.189	-0.425	-0.296	-0.001	-0.017	-0.112	0.000
87	A	124	ALA	0	0.002	-0.001	6.354	-0.211	-0.211	0.000	0.000	0.000	0.000
88	A	125	GLY	0	0.016	0.019	9.148	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	126	ILE	0	-0.102	-0.042	6.143	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	127	ASP	-1	-0.843	-0.938	8.958	-0.417	-0.417	0.000	0.000	0.000	0.000
91	A	128	VAL	0	0.051	0.021	10.824	0.027	0.027	0.000	0.000	0.000	0.000
92	A	129	GLN	0	0.005	-0.017	11.669	0.043	0.043	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.012	0.012	6.315	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	131	ALA	0	0.038	0.018	9.186	0.088	0.088	0.000	0.000	0.000	0.000
95	A	132	ARG	1	0.901	0.963	11.701	0.051	0.051	0.000	0.000	0.000	0.000
96	A	133	LYS	1	0.963	0.983	9.910	0.219	0.219	0.000	0.000	0.000	0.000
97	A	134	LEU	0	0.043	0.005	8.018	0.020	0.020	0.000	0.000	0.000	0.000
98	A	135	TRP	0	0.010	0.017	11.767	0.004	0.004	0.000	0.000	0.000	0.000
99	A	136	ALA	0	-0.046	-0.036	15.005	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	137	MET	0	-0.062	-0.022	10.013	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	138	THR	0	0.087	0.048	14.930	0.004	0.004	0.000	0.000	0.000	0.000
102	A	139	ALA	0	-0.020	-0.014	17.204	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	140	GLY	0	-0.068	-0.031	18.459	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.915	-0.961	16.343	0.189	0.189	0.000	0.000	0.000	0.000
105	A	142	LEU	0	-0.007	0.002	20.330	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	143	ARG	1	0.965	0.990	20.672	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	144	HIS	0	-0.065	-0.035	22.971	0.001	0.001	0.000	0.000	0.000	0.000
108	A	145	ALA	0	0.054	0.028	24.582	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	146	GLU	-1	-0.930	-0.988	26.356	0.044	0.044	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.922	-0.954	28.316	0.013	0.013	0.000	0.000	0.000	0.000
111	A	148	HIS	0	-0.059	-0.048	28.140	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	149	MET	0	-0.027	-0.014	29.372	0.001	0.001	0.000	0.000	0.000	0.000
113	A	150	LEU	0	-0.007	0.016	32.388	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.042	-0.018	32.327	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	152	LEU	0	-0.020	-0.018	31.437	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	153	GLY	0	-0.027	-0.003	35.514	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	ARG	1	0.863	0.906	37.896	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.944	1.020	34.404	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	156	THR	0	0.013	-0.006	39.639	0.002	0.002	0.000	0.000	0.000	0.000
120	A	157	ALA	0	0.040	0.002	40.258	0.000	0.000	0.000	0.000	0.000	0.000
121	A	158	MET	0	-0.010	-0.003	39.859	0.000	0.000	0.000	0.000	0.000	0.000
122	A	159	GLU	-1	-0.784	-0.870	39.175	0.012	0.012	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.784	0.902	35.934	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	161	VAL	0	0.006	-0.008	35.145	0.000	0.000	0.000	0.000	0.000	0.000
125	A	162	ALA	0	0.014	0.006	35.719	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	163	THR	0	0.018	-0.004	31.753	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	PHE	0	0.021	0.008	29.339	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.041	-0.033	31.026	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.033	0.018	32.077	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.838	-0.872	25.692	0.013	0.013	0.000	0.000	0.000	0.000
131	A	168	MET	0	-0.017	-0.028	25.757	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.775	-0.869	27.900	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	170	ARG	1	0.928	0.977	23.837	0.019	0.019	0.000	0.000	0.000	0.000
134	A	171	ARG	1	0.727	0.842	20.532	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	172	LEU	0	0.007	0.004	23.472	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	173	ALA	0	-0.057	-0.008	25.717	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	VAL	0	0.028	0.012	26.775	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	175	ALA	0	-0.035	-0.020	29.249	0.005	0.005	0.000	0.000	0.000	0.000
139	A	176	GLY	0	-0.006	-0.005	31.973	0.004	0.004	0.000	0.000	0.000	0.000
140	A	177	MET	0	-0.017	-0.009	32.652	0.005	0.005	0.000	0.000	0.000	0.000
141	A	178	MET	0	-0.002	0.021	30.220	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	179	ALA	0	0.030	0.022	29.154	0.004	0.004	0.000	0.000	0.000	0.000
143	A	180	LEU	0	-0.024	-0.024	28.601	0.001	0.001	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.056	0.017	25.281	0.001	0.001	0.000	0.000	0.000	0.000
145	A	182	MET	0	0.001	0.026	27.074	0.002	0.002	0.000	0.000	0.000	0.000
146	A	183	SER	0	-0.054	-0.026	29.811	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.952	0.951	33.122	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	185	ARG	1	0.995	0.994	34.561	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	186	ASP	-1	-0.763	-0.864	29.148	0.062	0.062	0.000	0.000	0.000	0.000
150	A	187	ILE	0	-0.022	-0.018	31.362	0.001	0.001	0.000	0.000	0.000	0.000
151	A	188	GLY	0	-0.025	-0.016	32.718	0.000	0.000	0.000	0.000	0.000	0.000
152	A	189	ASP	-1	-0.756	-0.877	32.065	0.059	0.059	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.099	-0.045	26.492	0.005	0.005	0.000	0.000	0.000	0.000
154	A	191	LEU	0	0.002	0.000	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.079	0.046	33.855	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	193	LEU	0	-0.105	-0.046	35.995	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	194	THR	0	0.075	0.041	37.704	0.002	0.002	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.061	0.011	38.111	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	196	GLU	-1	-0.912	-0.963	39.284	0.026	0.026	0.000	0.000	0.000	0.000
160	A	197	THR	0	-0.011	-0.008	41.564	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	198	VAL	0	0.041	0.028	36.522	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	199	SER	0	-0.060	-0.031	39.723	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	200	ARG	1	0.978	0.982	41.720	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.053	0.040	40.929	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	202	LEU	0	0.025	-0.004	37.219	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	203	SER	0	-0.035	-0.020	41.338	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	204	GLN	0	-0.010	0.007	44.826	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	205	LEU	0	0.007	-0.006	39.825	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	206	HIS	0	-0.049	-0.020	43.408	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.014	0.004	44.581	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	208	GLN	0	-0.017	-0.013	46.505	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	GLY	0	0.036	0.019	46.340	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.067	-0.033	40.752	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	211	LEU	0	0.005	0.012	38.554	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	212	GLY	0	-0.022	-0.012	39.959	0.001	0.001	0.000	0.000	0.000	0.000
176	A	213	PHE	0	0.011	-0.002	38.582	0.000	0.000	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.013	-0.005	38.209	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	215	GLY	0	0.078	0.041	38.641	0.000	0.000	0.000	0.000	0.000	0.000
179	A	216	ALA	0	-0.014	-0.016	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	217	ARG	1	0.958	0.969	31.752	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	218	GLN	0	0.049	0.048	32.265	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	219	ILE	0	0.014	0.006	34.336	0.001	0.001	0.000	0.000	0.000	0.000
183	A	220	VAL	0	0.010	0.020	34.823	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	221	LEU	0	0.012	0.005	34.248	0.003	0.003	0.000	0.000	0.000	0.000
185	A	222	ARG	1	0.947	0.963	37.644	0.016	0.016	0.000	0.000	0.000	0.000
186	A	223	ASN	0	0.002	0.002	40.624	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	224	ARG	1	0.877	0.898	33.367	0.035	0.035	0.000	0.000	0.000	0.000
188	A	225	GLN	0	0.036	0.036	38.243	0.000	0.000	0.000	0.000	0.000	0.000
189	A	226	ARG	1	0.869	0.917	40.594	0.012	0.012	0.000	0.000	0.000	0.000
190	A	227	LEU	0	0.003	0.002	36.335	0.002	0.002	0.000	0.000	0.000	0.000
191	A	228	HIS	0	0.044	0.009	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	ASN	0	-0.044	-0.026	38.646	0.001	0.001	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.059	-0.012	41.136	0.001	0.001	0.000	0.000	0.000	0.000
194	A	231	ASP	-1	-0.939	-0.955	36.291	0.000	0.000	0.000	0.000	0.000	0.000
195	A	232	ALA	0	0.005	0.003	38.322	0.000	0.000	0.000	0.000	0.000	0.000
196	A	233	ALA	0	-0.008	-0.008	38.275	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	234	ALA	0	-0.010	-0.005	36.429	0.002	0.002	0.000	0.000	0.000	0.000
198	A	235	ALA	0	0.001	0.002	38.543	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:38:LEU)