FMO DATABASE

FMODB ID: QNNMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2134773.706689
FMO2-HF: Nuclear repulsion	2057660.455658
FMO2-HF: Total energy	-77113.251031
FMO2-MP2: Total energy	-77337.992541

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.
-1.691	0.764	0.038	-0.762	-1.733	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 : -0.015 / q_NPA : -0.027

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	-0.010	-0.003	3.707	0.884	2.273	-0.005	-0.511	-0.874	0.001
4	A	41	THR	0	-0.004	-0.001	5.991	-0.221	-0.221	0.000	0.000	0.000	0.000
5	A	42	GLU	-1	-0.932	-0.970	9.727	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	43	PHE	0	-0.043	-0.019	12.670	0.043	0.043	0.000	0.000	0.000	0.000
7	A	44	SER	0	-0.009	-0.014	15.561	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	45	TYR	0	0.004	0.010	16.250	0.029	0.029	0.000	0.000	0.000	0.000
9	A	46	ARG	1	0.917	0.947	21.223	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	47	LYS	1	0.848	0.885	24.777	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	48	ASP	-1	-0.876	-0.909	26.437	0.065	0.065	0.000	0.000	0.000	0.000
12	A	49	GLU	-1	-0.854	-0.890	23.329	0.135	0.135	0.000	0.000	0.000	0.000
13	A	50	GLU	-1	-0.909	-0.962	22.851	0.179	0.179	0.000	0.000	0.000	0.000
14	A	51	ILE	0	-0.101	-0.052	16.837	0.007	0.007	0.000	0.000	0.000	0.000
15	A	52	TYR	0	-0.034	-0.019	16.015	0.052	0.052	0.000	0.000	0.000	0.000
16	A	53	GLY	0	0.078	0.045	20.291	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	54	GLU	-1	-0.843	-0.938	22.389	0.159	0.159	0.000	0.000	0.000	0.000
18	A	55	ASP	-1	-0.963	-0.979	23.761	0.181	0.181	0.000	0.000	0.000	0.000
19	A	56	GLU	-1	-0.863	-0.920	19.082	0.342	0.342	0.000	0.000	0.000	0.000
20	A	57	PRO	0	-0.006	-0.023	18.608	0.018	0.018	0.000	0.000	0.000	0.000
21	A	58	ALA	0	-0.011	0.005	15.507	0.018	0.018	0.000	0.000	0.000	0.000
22	A	59	GLU	-1	-0.881	-0.920	12.567	0.767	0.767	0.000	0.000	0.000	0.000
23	A	60	TYR	0	-0.057	-0.049	10.044	0.330	0.330	0.000	0.000	0.000	0.000
24	A	61	VAL	0	-0.030	-0.009	8.454	-0.147	-0.147	0.000	0.000	0.000	0.000
25	A	62	TYR	0	0.052	0.016	9.244	0.209	0.209	0.000	0.000	0.000	0.000
26	A	63	GLN	0	-0.030	-0.006	9.712	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	64	VAL	0	0.011	0.017	11.622	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	65	VAL	0	-0.026	0.001	12.914	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	66	THR	0	0.005	-0.001	15.403	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	67	GLY	0	0.057	0.027	19.126	0.021	0.021	0.000	0.000	0.000	0.000
31	A	68	ALA	0	-0.034	-0.032	21.009	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	69	VAL	0	0.016	0.028	18.151	0.006	0.006	0.000	0.000	0.000	0.000
33	A	70	ARG	1	0.740	0.839	21.307	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	71	SER	0	0.048	0.008	20.160	0.021	0.021	0.000	0.000	0.000	0.000
35	A	72	TYR	0	-0.083	-0.085	22.962	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	73	LYS	1	0.848	0.918	26.003	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	74	LEU	0	0.001	-0.003	28.513	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	75	LEU	0	-0.023	-0.006	31.770	0.002	0.002	0.000	0.000	0.000	0.000
39	A	76	SER	0	0.055	0.008	35.113	0.000	0.000	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.883	-0.902	37.183	0.061	0.061	0.000	0.000	0.000	0.000
41	A	78	GLY	0	0.021	0.005	36.107	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	79	ARG	1	0.781	0.868	35.843	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	80	ARG	1	0.841	0.907	29.505	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	81	GLN	0	-0.055	-0.009	29.763	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	82	ILE	0	-0.040	-0.035	26.140	0.010	0.010	0.000	0.000	0.000	0.000
46	A	83	GLY	0	-0.002	-0.007	25.478	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	84	ALA	0	0.016	0.003	21.901	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	85	PHE	0	0.010	0.008	23.177	0.008	0.008	0.000	0.000	0.000	0.000
49	A	86	HIS	0	0.003	0.028	17.544	0.004	0.004	0.000	0.000	0.000	0.000
50	A	87	LEU	0	0.008	-0.017	19.183	0.004	0.004	0.000	0.000	0.000	0.000
51	A	88	PRO	0	0.014	-0.002	17.307	0.003	0.003	0.000	0.000	0.000	0.000
52	A	89	GLY	0	0.005	0.010	14.097	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.803	-0.874	13.662	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.049	-0.043	9.944	0.013	0.013	0.000	0.000	0.000	0.000
55	A	92	PHE	0	-0.001	-0.004	12.684	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	93	GLY	0	0.084	0.028	12.960	0.081	0.081	0.000	0.000	0.000	0.000
57	A	94	LEU	0	-0.060	-0.023	10.506	0.093	0.093	0.000	0.000	0.000	0.000
58	A	95	GLU	-1	-0.783	-0.885	13.282	0.206	0.206	0.000	0.000	0.000	0.000
59	A	96	SER	0	-0.053	-0.016	14.361	0.058	0.058	0.000	0.000	0.000	0.000
60	A	97	GLY	0	0.027	0.004	16.209	0.010	0.010	0.000	0.000	0.000	0.000
61	A	98	PRO	0	-0.003	-0.008	17.040	0.044	0.044	0.000	0.000	0.000	0.000
62	A	99	SER	0	0.029	0.009	18.785	0.025	0.025	0.000	0.000	0.000	0.000
63	A	100	HIS	1	0.876	0.967	15.280	-0.423	-0.423	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.936	0.974	19.946	-0.251	-0.251	0.000	0.000	0.000	0.000
65	A	102	LEU	0	-0.054	-0.024	21.716	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	103	ALA	0	0.070	0.046	21.717	0.026	0.026	0.000	0.000	0.000	0.000
67	A	104	ALA	0	0.005	-0.005	19.574	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	105	GLU	-1	-0.750	-0.833	21.574	0.117	0.117	0.000	0.000	0.000	0.000
69	A	106	ALA	0	-0.005	0.004	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	107	ILE	0	-0.065	-0.031	22.891	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	108	ILE	0	-0.075	-0.046	24.199	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	109	ASP	-1	-0.805	-0.890	23.768	0.055	0.055	0.000	0.000	0.000	0.000
73	A	110	THR	0	-0.070	-0.054	18.105	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	111	SER	0	0.007	0.011	16.749	0.010	0.010	0.000	0.000	0.000	0.000
75	A	112	VAL	0	0.020	0.004	13.192	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	113	ARG	1	0.912	0.951	8.227	0.543	0.543	0.000	0.000	0.000	0.000
77	A	114	LEU	0	-0.008	-0.004	8.723	0.013	0.013	0.000	0.000	0.000	0.000
78	A	115	VAL	0	0.015	0.008	3.289	-0.122	0.228	0.028	-0.137	-0.242	0.001
79	A	116	LYS	1	0.949	0.972	6.154	-1.751	-1.751	0.000	0.000	0.000	0.000
80	A	117	ARG	1	0.851	0.900	6.916	0.015	0.015	0.000	0.000	0.000	0.000
81	A	118	SER	0	0.016	-0.007	8.672	0.108	0.108	0.000	0.000	0.000	0.000
82	A	119	SER	0	-0.011	-0.015	3.364	-0.764	-0.451	0.016	-0.072	-0.257	0.000
83	A	120	LEU	0	-0.004	0.001	3.957	-0.553	-0.285	0.000	-0.022	-0.246	0.000
84	A	121	GLU	-1	-0.828	-0.888	5.761	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	122	LYS	1	0.941	0.976	5.797	-0.768	-0.768	0.000	0.000	0.000	0.000
86	A	123	ALA	0	-0.005	-0.007	4.206	-0.422	-0.287	-0.001	-0.020	-0.114	0.000
87	A	124	ALA	0	0.000	-0.001	6.291	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	125	GLY	0	0.014	0.019	9.140	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	126	ILE	0	-0.103	-0.044	6.428	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	127	ASP	-1	-0.819	-0.926	8.945	-0.403	-0.403	0.000	0.000	0.000	0.000
91	A	128	VAL	0	0.037	0.013	10.831	0.024	0.024	0.000	0.000	0.000	0.000
92	A	129	GLN	0	-0.008	-0.019	11.609	0.045	0.045	0.000	0.000	0.000	0.000
93	A	130	VAL	0	-0.008	0.012	6.235	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	131	ALA	0	0.035	0.019	9.201	0.090	0.090	0.000	0.000	0.000	0.000
95	A	132	ARG	1	0.898	0.964	11.705	0.056	0.056	0.000	0.000	0.000	0.000
96	A	133	LYS	1	0.941	0.972	10.020	0.206	0.206	0.000	0.000	0.000	0.000
97	A	134	LEU	0	0.047	0.008	7.993	0.025	0.025	0.000	0.000	0.000	0.000
98	A	135	TRP	0	0.026	0.019	11.775	0.005	0.005	0.000	0.000	0.000	0.000
99	A	136	ALA	0	-0.057	-0.041	15.012	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	137	MET	0	-0.043	-0.014	9.695	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	138	THR	0	0.085	0.051	14.918	0.003	0.003	0.000	0.000	0.000	0.000
102	A	139	ALA	0	-0.038	-0.020	17.210	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	140	GLY	0	-0.064	-0.027	18.448	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.906	-0.961	16.716	0.182	0.182	0.000	0.000	0.000	0.000
105	A	142	LEU	0	-0.005	0.006	20.327	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	143	ARG	1	0.967	0.988	21.206	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	144	HIS	0	-0.039	-0.012	23.028	0.002	0.002	0.000	0.000	0.000	0.000
108	A	145	ALA	0	0.049	0.024	24.586	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	146	GLU	-1	-0.932	-0.985	26.356	0.041	0.041	0.000	0.000	0.000	0.000
110	A	147	ASP	-1	-0.927	-0.960	28.166	0.012	0.012	0.000	0.000	0.000	0.000
111	A	148	HIS	0	-0.048	-0.034	28.139	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	149	MET	0	-0.019	-0.015	29.316	0.001	0.001	0.000	0.000	0.000	0.000
113	A	150	LEU	0	-0.010	0.017	32.388	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	151	LEU	0	-0.026	-0.013	32.167	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	152	LEU	0	-0.025	-0.017	31.433	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	153	GLY	0	-0.013	0.005	35.519	0.000	0.000	0.000	0.000	0.000	0.000
117	A	154	ARG	1	0.858	0.901	37.899	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.845	0.959	34.882	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	156	THR	0	-0.015	-0.032	39.641	0.003	0.003	0.000	0.000	0.000	0.000
120	A	157	ALA	0	0.032	-0.005	40.263	0.000	0.000	0.000	0.000	0.000	0.000
121	A	158	MET	0	-0.012	-0.001	39.866	0.000	0.000	0.000	0.000	0.000	0.000
122	A	159	GLU	-1	-0.732	-0.831	39.080	0.012	0.012	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.776	0.906	36.016	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	161	VAL	0	0.006	-0.009	35.150	0.000	0.000	0.000	0.000	0.000	0.000
125	A	162	ALA	0	-0.002	0.002	35.725	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	163	THR	0	0.030	-0.004	31.796	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	164	PHE	0	0.026	0.013	29.270	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	165	LEU	0	-0.038	-0.031	31.032	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.032	0.015	32.081	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.851	-0.884	25.392	0.013	0.013	0.000	0.000	0.000	0.000
131	A	168	MET	0	-0.014	-0.020	25.805	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	169	ASP	-1	-0.775	-0.868	27.906	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	170	ARG	1	0.930	0.973	24.227	0.016	0.016	0.000	0.000	0.000	0.000
134	A	171	ARG	1	0.708	0.823	20.488	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	172	LEU	0	0.006	0.003	23.477	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	173	ALA	0	-0.061	-0.009	25.724	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	174	VAL	0	0.028	0.009	26.659	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	175	ALA	0	-0.033	-0.022	29.255	0.005	0.005	0.000	0.000	0.000	0.000
139	A	176	GLY	0	0.003	0.004	31.976	0.004	0.004	0.000	0.000	0.000	0.000
140	A	177	MET	0	-0.020	-0.011	32.645	0.005	0.005	0.000	0.000	0.000	0.000
141	A	178	MET	0	-0.006	0.023	30.226	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	179	ALA	0	0.038	0.027	29.118	0.004	0.004	0.000	0.000	0.000	0.000
143	A	180	LEU	0	-0.031	-0.029	28.617	0.001	0.001	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.069	0.025	25.324	0.001	0.001	0.000	0.000	0.000	0.000
145	A	182	MET	0	-0.012	0.012	26.987	0.002	0.002	0.000	0.000	0.000	0.000
146	A	183	SER	0	-0.093	-0.069	29.833	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	184	ARG	1	0.933	0.937	33.142	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	185	ARG	1	0.986	1.000	34.171	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	186	ASP	-1	-0.737	-0.832	29.659	0.059	0.059	0.000	0.000	0.000	0.000
150	A	187	ILE	0	-0.009	-0.008	31.380	0.001	0.001	0.000	0.000	0.000	0.000
151	A	188	GLY	0	-0.019	-0.013	32.734	0.000	0.000	0.000	0.000	0.000	0.000
152	A	189	ASP	-1	-0.769	-0.885	31.954	0.058	0.058	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.086	-0.036	26.428	0.005	0.005	0.000	0.000	0.000	0.000
154	A	191	LEU	0	0.008	-0.004	30.806	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	192	GLY	0	0.071	0.047	33.865	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	193	LEU	0	-0.098	-0.045	36.007	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	194	THR	0	0.027	-0.005	37.720	0.002	0.002	0.000	0.000	0.000	0.000
158	A	195	LEU	0	0.079	0.028	38.127	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	196	GLU	-1	-0.861	-0.925	39.303	0.026	0.026	0.000	0.000	0.000	0.000
160	A	197	THR	0	-0.036	-0.017	41.442	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	198	VAL	0	0.046	0.028	36.491	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	199	SER	0	-0.015	-0.014	39.737	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	200	ARG	1	0.945	0.982	41.735	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.052	0.039	40.979	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	202	LEU	0	0.032	0.000	37.170	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	203	SER	0	-0.046	-0.037	41.350	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	204	GLN	0	-0.016	0.000	44.839	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	205	LEU	0	0.010	-0.003	39.917	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	206	HIS	0	-0.036	-0.017	43.348	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	207	THR	0	-0.026	-0.013	44.590	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	208	GLN	0	-0.004	0.010	46.106	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	GLY	0	0.051	0.029	46.345	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	210	ILE	0	-0.072	-0.034	40.771	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	211	LEU	0	-0.002	0.008	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	212	GLY	0	-0.012	-0.006	39.969	0.001	0.001	0.000	0.000	0.000	0.000
176	A	213	PHE	0	0.015	0.000	38.437	0.001	0.001	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.025	-0.009	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	215	GLY	0	0.086	0.044	38.659	0.000	0.000	0.000	0.000	0.000	0.000
179	A	216	ALA	0	-0.010	-0.014	38.246	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	217	ARG	1	0.940	0.967	31.265	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	218	GLN	0	0.050	0.054	32.198	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	219	ILE	0	0.000	-0.002	34.351	0.001	0.001	0.000	0.000	0.000	0.000
183	A	220	VAL	0	0.028	0.028	34.833	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	221	LEU	0	0.013	0.005	34.437	0.003	0.003	0.000	0.000	0.000	0.000
185	A	222	ARG	1	0.946	0.960	37.648	0.013	0.013	0.000	0.000	0.000	0.000
186	A	223	ASN	0	-0.004	-0.002	40.626	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	224	ARG	1	0.857	0.889	33.579	0.032	0.032	0.000	0.000	0.000	0.000
188	A	225	GLN	0	0.036	0.029	38.241	0.000	0.000	0.000	0.000	0.000	0.000
189	A	226	ARG	1	0.851	0.908	40.589	0.011	0.011	0.000	0.000	0.000	0.000
190	A	227	LEU	0	0.004	0.002	36.573	0.002	0.002	0.000	0.000	0.000	0.000
191	A	228	HIS	0	0.007	-0.017	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	229	ASN	0	-0.047	-0.022	38.642	0.001	0.001	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.045	-0.006	41.164	0.001	0.001	0.000	0.000	0.000	0.000
194	A	231	ASP	-1	-0.832	-0.898	36.625	0.003	0.003	0.000	0.000	0.000	0.000
195	A	232	ALA	0	-0.031	-0.008	38.302	0.000	0.000	0.000	0.000	0.000	0.000
196	A	233	ALA	0	-0.009	-0.007	38.269	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	234	ALA	0	0.003	0.000	36.411	0.002	0.002	0.000	0.000	0.000	0.000
198	A	235	ALA	0	0.006	0.005	38.533	-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)