FMO DATABASE

FMODB ID: K2283

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2141043.845129
FMO2-HF: Nuclear repulsion	2063930.079284
FMO2-HF: Total energy	-77113.765845
FMO2-MP2: Total energy	-77338.310631

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.
-0.947	1.261	0.001	-0.776	-1.433	0.002

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 : -0.019 / q_NPA : -0.019

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	-0.022	-0.010	3.872	1.686	3.014	-0.010	-0.593	-0.725	0.001
4	A	41	THR	0	0.001	0.010	6.174	-0.313	-0.313	0.000	0.000	0.000	0.000
5	A	42	GLU	-1	-0.933	-0.977	9.909	-0.098	-0.098	0.000	0.000	0.000	0.000
6	A	43	PHE	0	-0.007	0.001	12.737	0.046	0.046	0.000	0.000	0.000	0.000
7	A	44	SER	0	-0.057	-0.048	15.573	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	45	TYR	0	0.015	0.028	16.404	0.028	0.028	0.000	0.000	0.000	0.000
9	A	46	ARG	1	0.916	0.935	21.418	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	47	LYS	1	0.842	0.882	24.932	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	48	ASP	-1	-0.861	-0.893	26.862	0.061	0.061	0.000	0.000	0.000	0.000
12	A	49	GLU	-1	-0.841	-0.880	23.398	0.132	0.132	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.916	-0.967	22.610	0.173	0.173	0.000	0.000	0.000	0.000
14	A	51	ILE	0	-0.068	-0.042	16.869	0.007	0.007	0.000	0.000	0.000	0.000
15	A	52	TYR	0	-0.033	-0.010	16.153	0.052	0.052	0.000	0.000	0.000	0.000
16	A	53	GLY	0	0.091	0.053	19.945	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	54	GLU	-1	-0.850	-0.942	22.237	0.143	0.143	0.000	0.000	0.000	0.000
18	A	55	ASP	-1	-0.892	-0.932	23.035	0.189	0.189	0.000	0.000	0.000	0.000
19	A	56	GLU	-1	-0.823	-0.889	18.528	0.345	0.345	0.000	0.000	0.000	0.000
20	A	57	PRO	0	-0.010	-0.021	18.819	0.016	0.016	0.000	0.000	0.000	0.000
21	A	58	ALA	0	0.010	0.013	15.107	0.022	0.022	0.000	0.000	0.000	0.000
22	A	59	GLU	-1	-0.887	-0.947	12.717	0.833	0.833	0.000	0.000	0.000	0.000
23	A	60	TYR	0	-0.021	-0.017	10.258	0.314	0.314	0.000	0.000	0.000	0.000
24	A	61	VAL	0	-0.013	-0.004	8.566	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	62	TYR	0	0.020	0.007	9.276	0.207	0.207	0.000	0.000	0.000	0.000
26	A	63	GLN	0	-0.007	-0.010	9.916	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	64	VAL	0	0.014	0.017	11.923	0.003	0.003	0.000	0.000	0.000	0.000
28	A	65	VAL	0	-0.031	-0.004	13.491	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	66	THR	0	0.009	0.011	16.042	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	67	GLY	0	0.064	0.041	19.696	0.020	0.020	0.000	0.000	0.000	0.000
31	A	68	ALA	0	-0.045	-0.040	21.221	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	69	VAL	0	0.014	0.025	18.294	0.008	0.008	0.000	0.000	0.000	0.000
33	A	70	ARG	1	0.725	0.827	21.436	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	71	SER	0	0.059	0.013	19.889	0.020	0.020	0.000	0.000	0.000	0.000
35	A	72	TYR	0	-0.105	-0.093	22.655	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.863	0.925	25.471	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	74	LEU	0	-0.004	-0.009	28.221	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	75	LEU	0	-0.008	0.004	31.614	0.001	0.001	0.000	0.000	0.000	0.000
39	A	76	SER	0	0.030	0.002	35.099	0.000	0.000	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.854	-0.898	37.340	0.058	0.058	0.000	0.000	0.000	0.000
41	A	78	GLY	0	0.014	0.012	36.071	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	79	ARG	1	0.778	0.867	35.785	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	80	ARG	1	0.822	0.890	29.210	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	81	GLN	0	-0.064	-0.027	29.800	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	82	ILE	0	-0.045	-0.028	25.908	0.009	0.009	0.000	0.000	0.000	0.000
46	A	83	GLY	0	0.009	0.006	25.422	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	84	ALA	0	0.025	0.005	21.839	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	85	PHE	0	0.008	0.008	23.306	0.009	0.009	0.000	0.000	0.000	0.000
49	A	86	HIS	0	0.018	0.027	17.856	0.006	0.006	0.000	0.000	0.000	0.000
50	A	87	LEU	0	-0.006	-0.017	19.240	0.007	0.007	0.000	0.000	0.000	0.000
51	A	88	PRO	0	-0.009	-0.009	17.708	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.038	0.029	14.702	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.807	-0.875	13.778	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.037	-0.033	10.097	0.011	0.011	0.000	0.000	0.000	0.000
55	A	92	PHE	0	0.000	-0.007	12.679	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	93	GLY	0	0.085	0.029	13.022	0.068	0.068	0.000	0.000	0.000	0.000
57	A	94	LEU	0	-0.051	-0.020	10.501	0.084	0.084	0.000	0.000	0.000	0.000
58	A	95	GLU	-1	-0.760	-0.877	13.289	0.206	0.206	0.000	0.000	0.000	0.000
59	A	96	SER	0	-0.025	-0.010	14.053	0.045	0.045	0.000	0.000	0.000	0.000
60	A	97	GLY	0	-0.005	0.010	16.370	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	98	PRO	0	-0.004	-0.012	16.932	0.044	0.044	0.000	0.000	0.000	0.000
62	A	99	SER	0	-0.024	-0.020	18.698	0.029	0.029	0.000	0.000	0.000	0.000
63	A	100	HIS	1	0.825	0.922	15.063	-0.409	-0.409	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.912	0.948	19.564	-0.230	-0.230	0.000	0.000	0.000	0.000
65	A	102	LEU	0	-0.055	-0.018	21.551	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	103	ALA	0	0.062	0.045	21.492	0.024	0.024	0.000	0.000	0.000	0.000
67	A	104	ALA	0	-0.004	-0.014	19.631	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	105	GLU	-1	-0.757	-0.829	21.722	0.107	0.107	0.000	0.000	0.000	0.000
69	A	106	ALA	0	0.032	0.021	21.635	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	107	ILE	0	-0.077	-0.038	22.979	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	108	ILE	0	-0.069	-0.043	24.741	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	109	ASP	-1	-0.824	-0.896	24.275	0.054	0.054	0.000	0.000	0.000	0.000
73	A	110	THR	0	-0.057	-0.050	18.715	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	111	SER	0	-0.007	-0.005	17.381	0.012	0.012	0.000	0.000	0.000	0.000
75	A	112	VAL	0	0.013	-0.011	13.443	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	113	ARG	1	0.898	0.956	8.104	0.538	0.538	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.008	0.008	9.022	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	115	VAL	0	0.001	-0.004	3.644	0.118	0.267	0.003	-0.038	-0.114	0.000
79	A	116	LYS	1	0.911	0.962	6.603	-1.666	-1.666	0.000	0.000	0.000	0.000
80	A	117	ARG	1	0.810	0.876	6.763	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	118	SER	0	0.031	0.008	8.622	0.020	0.020	0.000	0.000	0.000	0.000
82	A	119	SER	0	-0.008	-0.008	3.589	-0.847	-0.518	0.010	-0.097	-0.242	0.001
83	A	120	LEU	0	-0.001	0.004	4.007	-0.755	-0.511	-0.001	-0.020	-0.223	0.000
84	A	121	GLU	-1	-0.824	-0.882	5.623	0.054	0.054	0.000	0.000	0.000	0.000
85	A	122	LYS	1	0.930	0.961	5.854	-0.875	-0.875	0.000	0.000	0.000	0.000
86	A	123	ALA	0	-0.012	-0.006	3.892	-0.391	-0.233	-0.001	-0.028	-0.129	0.000
87	A	124	ALA	0	0.024	0.007	6.049	-0.150	-0.150	0.000	0.000	0.000	0.000
88	A	125	GLY	0	-0.011	0.001	9.171	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	126	ILE	0	-0.094	-0.045	6.449	0.008	0.008	0.000	0.000	0.000	0.000
90	A	127	ASP	-1	-0.799	-0.906	9.003	-0.371	-0.371	0.000	0.000	0.000	0.000
91	A	128	VAL	0	0.044	0.024	10.723	0.024	0.024	0.000	0.000	0.000	0.000
92	A	129	GLN	0	-0.014	-0.011	11.770	0.037	0.037	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.018	-0.008	6.159	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	131	ALA	0	0.032	0.021	9.164	0.072	0.072	0.000	0.000	0.000	0.000
95	A	132	ARG	1	0.881	0.947	11.618	0.066	0.066	0.000	0.000	0.000	0.000
96	A	133	LYS	1	0.930	0.966	10.137	0.250	0.250	0.000	0.000	0.000	0.000
97	A	134	LEU	0	0.044	0.007	7.847	0.018	0.018	0.000	0.000	0.000	0.000
98	A	135	TRP	0	0.033	0.015	11.710	0.012	0.012	0.000	0.000	0.000	0.000
99	A	136	ALA	0	-0.053	-0.039	15.088	0.003	0.003	0.000	0.000	0.000	0.000
100	A	137	MET	0	-0.050	-0.010	9.789	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	138	THR	0	0.065	0.029	15.069	0.007	0.007	0.000	0.000	0.000	0.000
102	A	139	ALA	0	-0.033	-0.012	17.231	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	140	GLY	0	-0.068	-0.031	18.529	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.878	-0.940	16.518	0.153	0.153	0.000	0.000	0.000	0.000
105	A	142	LEU	0	-0.022	-0.002	20.161	0.000	0.000	0.000	0.000	0.000	0.000
106	A	143	ARG	1	0.990	1.000	21.529	0.010	0.010	0.000	0.000	0.000	0.000
107	A	144	HIS	0	-0.039	-0.009	22.852	0.002	0.002	0.000	0.000	0.000	0.000
108	A	145	ALA	0	0.048	0.012	24.356	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	146	GLU	-1	-0.935	-0.979	26.183	0.032	0.032	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.924	-0.966	27.839	0.003	0.003	0.000	0.000	0.000	0.000
111	A	148	HIS	0	-0.048	-0.035	28.030	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	149	MET	0	-0.006	-0.001	28.943	0.002	0.002	0.000	0.000	0.000	0.000
113	A	150	LEU	0	-0.010	0.010	32.108	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.053	-0.027	31.928	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	152	LEU	0	-0.017	-0.016	31.210	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	153	GLY	0	-0.003	0.015	35.169	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	ARG	1	0.842	0.896	37.646	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.880	0.974	34.741	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	156	THR	0	-0.019	-0.040	39.404	0.003	0.003	0.000	0.000	0.000	0.000
120	A	157	ALA	0	0.021	-0.009	40.158	0.000	0.000	0.000	0.000	0.000	0.000
121	A	158	MET	0	-0.011	0.007	39.859	0.000	0.000	0.000	0.000	0.000	0.000
122	A	159	GLU	-1	-0.741	-0.832	39.014	0.007	0.007	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.761	0.898	35.840	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	161	VAL	0	0.019	0.003	34.989	0.000	0.000	0.000	0.000	0.000	0.000
125	A	162	ALA	0	0.012	-0.001	35.733	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	163	THR	0	0.006	-0.009	31.662	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	PHE	0	0.024	0.002	29.508	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.030	-0.015	30.960	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.033	0.006	32.012	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.880	-0.908	25.599	0.002	0.002	0.000	0.000	0.000	0.000
131	A	168	MET	0	0.006	0.001	25.606	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.778	-0.874	27.709	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	170	ARG	1	0.922	0.963	24.616	0.024	0.024	0.000	0.000	0.000	0.000
134	A	171	ARG	1	0.727	0.833	20.455	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	172	LEU	0	-0.024	-0.003	23.608	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	173	ALA	0	-0.032	-0.004	26.023	0.002	0.002	0.000	0.000	0.000	0.000
137	A	174	VAL	0	0.011	0.008	27.259	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	175	ALA	0	-0.023	-0.020	29.781	0.005	0.005	0.000	0.000	0.000	0.000
139	A	176	GLY	0	0.021	0.022	32.273	0.003	0.003	0.000	0.000	0.000	0.000
140	A	177	MET	0	-0.027	-0.022	33.204	0.005	0.005	0.000	0.000	0.000	0.000
141	A	178	MET	0	-0.008	0.022	30.607	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	179	ALA	0	0.042	0.024	29.156	0.004	0.004	0.000	0.000	0.000	0.000
143	A	180	LEU	0	-0.017	-0.013	28.843	0.002	0.002	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.060	0.024	25.502	0.002	0.002	0.000	0.000	0.000	0.000
145	A	182	MET	0	-0.016	0.007	27.116	0.003	0.003	0.000	0.000	0.000	0.000
146	A	183	SER	0	-0.065	-0.065	29.890	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.878	0.911	33.282	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	185	ARG	1	0.922	0.963	33.881	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	186	ASP	-1	-0.735	-0.822	29.591	0.053	0.053	0.000	0.000	0.000	0.000
150	A	187	ILE	0	0.010	0.002	31.203	0.001	0.001	0.000	0.000	0.000	0.000
151	A	188	GLY	0	-0.021	-0.009	32.835	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	189	ASP	-1	-0.718	-0.864	31.948	0.053	0.053	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.067	-0.026	26.722	0.005	0.005	0.000	0.000	0.000	0.000
154	A	191	LEU	0	0.018	0.001	30.834	0.000	0.000	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.074	0.052	33.833	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	193	LEU	0	-0.091	-0.044	36.017	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	194	THR	0	0.020	0.002	37.867	0.002	0.002	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.059	0.023	38.092	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	196	GLU	-1	-0.826	-0.912	39.313	0.023	0.023	0.000	0.000	0.000	0.000
160	A	197	THR	0	-0.060	-0.036	41.516	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	198	VAL	0	0.050	0.026	36.492	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	199	SER	0	0.013	-0.003	39.697	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	200	ARG	1	0.926	0.984	41.506	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.061	0.037	41.073	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	202	LEU	0	0.031	0.007	37.222	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	203	SER	0	-0.024	-0.023	41.395	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	204	GLN	0	-0.030	-0.004	44.942	0.000	0.000	0.000	0.000	0.000	0.000
168	A	205	LEU	0	0.017	-0.004	39.927	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	206	HIS	0	-0.004	0.002	42.804	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.027	-0.022	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	208	GLN	0	-0.010	0.011	45.868	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	GLY	0	0.062	0.032	46.189	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.072	-0.026	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	211	LEU	0	-0.013	0.003	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	212	GLY	0	-0.021	-0.021	40.315	0.001	0.001	0.000	0.000	0.000	0.000
176	A	213	PHE	0	0.000	0.009	38.546	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.028	-0.016	38.371	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	215	GLY	0	0.087	0.048	38.979	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	216	ALA	0	-0.020	-0.020	38.605	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	217	ARG	1	0.919	0.962	31.548	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	218	GLN	0	0.055	0.051	32.485	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	219	ILE	0	-0.006	-0.017	34.724	0.002	0.002	0.000	0.000	0.000	0.000
183	A	220	VAL	0	0.038	0.034	35.154	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	221	LEU	0	0.019	0.004	34.570	0.003	0.003	0.000	0.000	0.000	0.000
185	A	222	ARG	1	0.920	0.956	37.908	0.015	0.015	0.000	0.000	0.000	0.000
186	A	223	ASN	0	-0.014	-0.013	41.122	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	224	ARG	1	0.844	0.878	33.808	0.035	0.035	0.000	0.000	0.000	0.000
188	A	225	GLN	0	0.035	0.028	38.395	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	226	ARG	1	0.842	0.899	40.602	0.014	0.014	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.003	0.005	36.724	0.002	0.002	0.000	0.000	0.000	0.000
191	A	228	HIS	0	0.016	-0.012	34.494	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	ASN	0	-0.039	-0.011	39.049	0.001	0.001	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.060	-0.023	41.474	0.001	0.001	0.000	0.000	0.000	0.000
194	A	231	ASP	-1	-0.831	-0.914	36.836	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	232	ALA	0	-0.012	0.002	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	233	ALA	0	0.020	0.010	38.214	0.000	0.000	0.000	0.000	0.000	0.000
197	A	234	ALA	0	0.005	0.006	36.346	0.002	0.002	0.000	0.000	0.000	0.000
198	A	235	ALA	0	-0.008	0.001	38.496	-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:38:LEU)