FMO DATABASE

FMODB ID: ZV3VN

Calculation Name: 3Q48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q48

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU3

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2101759.245393
FMO2-HF: Nuclear repulsion	2024511.826658
FMO2-HF: Total energy	-77247.418735
FMO2-MP2: Total energy	-77476.822884

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:31:ILE)

Summations of interaction energy for fragment #1(A:31:ILE)

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.
-11.834	-3.429	5.537	-4.986	-8.955	-0.021

Interaction energy analysis for fragmet #1(A:31:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.001

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	33	GLN	0	0.037	0.030	3.890	-0.178	1.416	-0.013	-0.861	-0.720	0.003
4	A	34	GLY	0	-0.035	0.002	6.970	-0.084	-0.084	0.000	0.000	0.000	0.000
5	A	35	THR	0	0.036	0.007	7.382	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	36	ARG	1	0.856	0.937	9.521	-0.186	-0.186	0.000	0.000	0.000	0.000
7	A	37	VAL	0	0.035	0.017	10.710	0.067	0.067	0.000	0.000	0.000	0.000
8	A	38	VAL	0	0.009	0.011	13.320	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	39	PHE	0	-0.013	-0.012	16.962	0.018	0.018	0.000	0.000	0.000	0.000
10	A	40	PRO	0	0.026	0.017	18.808	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	41	ALA	0	-0.013	-0.015	22.345	0.000	0.000	0.000	0.000	0.000	0.000
12	A	42	SER	0	-0.082	-0.053	25.012	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	43	GLU	-1	-0.897	-0.916	21.336	0.104	0.104	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.950	0.970	22.947	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	45	GLU	-1	-0.862	-0.938	17.904	0.076	0.076	0.000	0.000	0.000	0.000
16	A	46	VAL	0	0.012	0.019	14.701	0.014	0.014	0.000	0.000	0.000	0.000
17	A	47	THR	0	-0.012	-0.007	12.671	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	48	LEU	0	0.013	0.006	7.137	0.015	0.015	0.000	0.000	0.000	0.000
19	A	49	ARG	1	0.949	0.981	7.295	-0.791	-0.791	0.000	0.000	0.000	0.000
20	A	50	VAL	0	0.009	-0.002	2.272	-0.506	-0.423	1.787	-0.439	-1.431	0.006
21	A	51	SER	0	0.008	-0.016	2.870	-2.286	-1.008	0.311	-0.434	-1.155	-0.001
22	A	52	ASN	0	-0.025	-0.020	2.404	-3.792	-1.267	3.238	-2.555	-3.208	-0.029
23	A	53	THR	0	0.010	-0.013	3.862	0.433	0.674	0.000	-0.036	-0.206	0.000
24	A	54	SER	0	-0.015	-0.001	5.576	0.108	0.108	0.000	0.000	0.000	0.000
25	A	55	GLY	0	0.048	0.014	8.256	0.166	0.166	0.000	0.000	0.000	0.000
26	A	56	THR	0	-0.011	-0.002	9.770	0.082	0.082	0.000	0.000	0.000	0.000
27	A	57	PRO	0	-0.023	0.001	8.860	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	58	VAL	0	0.007	0.014	4.199	-0.105	-0.020	-0.001	-0.006	-0.078	0.000
29	A	59	LEU	0	-0.014	-0.009	7.479	0.170	0.170	0.000	0.000	0.000	0.000
30	A	60	ALA	0	-0.011	-0.016	3.878	-0.378	-0.229	0.002	-0.031	-0.119	0.000
31	A	61	GLN	0	0.001	0.011	5.652	0.180	0.180	0.000	0.000	0.000	0.000
32	A	62	ALA	0	-0.012	-0.004	7.221	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	63	TRP	0	0.047	0.012	8.740	0.015	0.015	0.000	0.000	0.000	0.000
34	A	64	ILE	0	0.002	-0.006	11.721	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	65	ASP	-1	-0.685	-0.782	14.265	-0.233	-0.233	0.000	0.000	0.000	0.000
36	A	66	ASP	-1	-0.773	-0.897	16.681	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	67	GLY	0	-0.055	-0.036	18.130	0.012	0.012	0.000	0.000	0.000	0.000
38	A	68	ARG	1	0.880	0.943	19.041	0.094	0.094	0.000	0.000	0.000	0.000
39	A	69	GLN	0	-0.063	-0.041	14.486	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	70	ASP	-1	-0.914	-0.963	17.975	-0.187	-0.187	0.000	0.000	0.000	0.000
41	A	71	VAL	0	0.009	0.003	20.197	0.013	0.013	0.000	0.000	0.000	0.000
42	A	72	PRO	0	0.012	0.013	19.766	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	73	PRO	0	0.016	0.002	15.965	0.014	0.014	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.905	-0.955	18.911	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	75	GLU	-1	-0.948	-0.979	21.091	-0.108	-0.108	0.000	0.000	0.000	0.000
46	A	76	LEU	0	-0.091	-0.036	19.223	0.007	0.007	0.000	0.000	0.000	0.000
47	A	77	GLN	0	-0.087	-0.036	23.015	0.017	0.017	0.000	0.000	0.000	0.000
48	A	78	VAL	0	0.026	0.022	17.990	0.010	0.010	0.000	0.000	0.000	0.000
49	A	79	PRO	0	-0.026	-0.002	21.251	0.001	0.001	0.000	0.000	0.000	0.000
50	A	80	PHE	0	-0.024	-0.026	16.974	0.015	0.015	0.000	0.000	0.000	0.000
51	A	81	SER	0	0.029	0.030	16.802	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	82	VAL	0	-0.006	-0.021	10.136	0.018	0.018	0.000	0.000	0.000	0.000
53	A	83	THR	0	-0.039	0.026	13.421	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	84	PRO	0	0.031	-0.012	10.503	0.039	0.039	0.000	0.000	0.000	0.000
55	A	85	ALA	0	0.070	0.022	10.564	0.000	0.000	0.000	0.000	0.000	0.000
56	A	86	VAL	0	0.022	0.000	9.580	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	87	THR	0	-0.034	-0.016	6.597	0.074	0.074	0.000	0.000	0.000	0.000
58	A	88	ARG	1	0.900	0.951	7.705	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	89	VAL	0	-0.035	-0.016	4.250	0.021	0.140	-0.001	-0.013	-0.105	0.000
60	A	90	GLU	-1	-0.787	-0.890	7.260	-0.185	-0.185	0.000	0.000	0.000	0.000
61	A	91	PRO	0	-0.015	-0.003	8.087	0.006	0.006	0.000	0.000	0.000	0.000
62	A	92	ASN	0	-0.026	-0.007	8.957	0.135	0.135	0.000	0.000	0.000	0.000
63	A	93	GLY	0	0.062	0.041	8.087	0.015	0.015	0.000	0.000	0.000	0.000
64	A	94	GLY	0	-0.019	-0.022	6.046	0.323	0.323	0.000	0.000	0.000	0.000
65	A	95	ALA	0	-0.031	0.010	5.899	-0.193	-0.193	0.000	0.000	0.000	0.000
66	A	96	VAL	0	-0.024	-0.028	7.139	0.168	0.168	0.000	0.000	0.000	0.000
67	A	97	LEU	0	-0.020	0.003	5.733	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	98	ARG	1	0.870	0.897	9.782	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	99	ILE	0	0.008	0.005	11.223	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	100	ALA	0	0.021	0.016	14.804	0.019	0.019	0.000	0.000	0.000	0.000
71	A	101	TYR	0	-0.007	0.005	18.575	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	102	LEU	0	0.002	-0.003	21.307	0.006	0.006	0.000	0.000	0.000	0.000
73	A	103	LYS	1	0.938	0.955	24.159	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	104	ALA	0	0.042	0.033	25.918	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	105	PRO	0	-0.051	-0.036	27.759	0.004	0.004	0.000	0.000	0.000	0.000
76	A	106	LEU	0	0.029	0.024	23.476	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	107	PRO	0	-0.010	0.001	26.900	0.005	0.005	0.000	0.000	0.000	0.000
78	A	108	THR	0	0.027	0.009	28.319	0.002	0.002	0.000	0.000	0.000	0.000
79	A	109	ASP	-1	-0.822	-0.879	30.868	0.005	0.005	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.841	0.879	27.679	0.009	0.009	0.000	0.000	0.000	0.000
81	A	111	GLU	-1	-0.775	-0.871	22.441	0.033	0.033	0.000	0.000	0.000	0.000
82	A	112	SER	0	-0.045	-0.031	22.865	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	113	LEU	0	-0.027	-0.006	17.105	0.009	0.009	0.000	0.000	0.000	0.000
84	A	114	PHE	0	0.025	0.015	16.771	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	115	TRP	0	-0.001	-0.008	13.013	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	116	LEU	0	0.025	0.016	8.242	0.009	0.009	0.000	0.000	0.000	0.000
87	A	117	ASN	0	-0.057	-0.017	8.802	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	118	ILE	0	0.011	-0.010	2.941	-0.533	0.081	0.139	-0.119	-0.634	0.000
89	A	119	LEU	0	-0.022	-0.008	5.623	-0.247	-0.247	0.000	0.000	0.000	0.000
90	A	120	GLU	-1	-0.866	-0.937	3.860	-4.735	-3.771	0.013	-0.299	-0.677	-0.002
91	A	121	VAL	0	-0.005	-0.005	5.675	0.166	0.166	0.000	0.000	0.000	0.000
92	A	122	PRO	0	-0.025	-0.024	7.183	0.191	0.191	0.000	0.000	0.000	0.000
93	A	123	PRO	0	-0.026	-0.049	9.147	0.074	0.074	0.000	0.000	0.000	0.000
94	A	124	ARG	1	0.989	1.046	12.818	0.526	0.526	0.000	0.000	0.000	0.000
95	A	134	PHE	0	-0.042	-0.040	12.943	0.010	0.010	0.000	0.000	0.000	0.000
96	A	135	SER	0	0.023	0.013	9.284	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	136	PHE	0	0.018	0.023	4.965	0.192	0.192	0.000	0.000	0.000	0.000
98	A	137	ARG	1	0.880	0.937	5.877	0.279	0.279	0.000	0.000	0.000	0.000
99	A	138	SER	0	0.002	-0.006	2.767	-0.405	0.114	0.062	-0.151	-0.431	0.002
100	A	139	ARG	1	0.773	0.852	5.975	0.420	0.420	0.000	0.000	0.000	0.000
101	A	140	PHE	0	-0.019	-0.010	3.912	-0.123	0.111	0.000	-0.042	-0.191	0.000
102	A	141	LYS	1	0.839	0.900	9.968	0.110	0.110	0.000	0.000	0.000	0.000
103	A	142	LEU	0	0.007	0.007	13.134	0.029	0.029	0.000	0.000	0.000	0.000
104	A	143	PHE	0	0.018	-0.002	15.003	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	144	PHE	0	0.032	0.025	18.466	0.018	0.018	0.000	0.000	0.000	0.000
106	A	145	ARG	1	0.770	0.830	20.944	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	146	PRO	0	0.033	0.024	23.553	0.009	0.009	0.000	0.000	0.000	0.000
108	A	147	SER	0	0.067	0.017	27.085	0.005	0.005	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.077	-0.036	28.601	0.009	0.009	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.044	-0.008	26.706	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	150	LYS	1	0.942	0.950	27.347	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	151	SER	0	0.006	-0.002	29.146	0.004	0.004	0.000	0.000	0.000	0.000
113	A	152	VAL	0	0.040	0.026	22.886	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	153	ASP	-1	-0.878	-0.936	24.472	0.109	0.109	0.000	0.000	0.000	0.000
115	A	154	SER	0	-0.097	-0.055	26.450	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	155	ALA	0	-0.030	-0.004	26.356	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	156	ALA	0	0.057	0.026	25.289	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	157	GLY	0	0.013	0.012	27.316	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	158	LYS	1	0.920	0.947	30.717	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	159	LEU	0	-0.043	0.008	26.774	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	160	GLN	0	-0.010	0.008	31.491	0.000	0.000	0.000	0.000	0.000	0.000
122	A	161	TRP	0	0.053	0.008	27.288	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	162	LYS	1	0.904	0.971	34.490	0.015	0.015	0.000	0.000	0.000	0.000
124	A	163	PHE	0	0.059	0.032	35.571	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	164	LEU	0	-0.080	-0.046	35.300	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	GLU	-1	-0.874	-0.905	37.038	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	174	DVA	0	0.020	0.036	32.938	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	175	VAL	0	-0.001	-0.022	31.190	0.004	0.004	0.000	0.000	0.000	0.000
129	A	176	GLN	0	-0.020	-0.022	31.811	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	177	VAL	0	-0.022	0.005	27.652	0.005	0.005	0.000	0.000	0.000	0.000
131	A	178	ASN	0	-0.013	-0.028	31.070	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	179	ASN	0	0.025	0.012	26.800	0.012	0.012	0.000	0.000	0.000	0.000
133	A	180	PRO	0	-0.008	0.018	30.409	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	181	THR	0	-0.053	-0.054	28.835	0.006	0.006	0.000	0.000	0.000	0.000
135	A	182	PRO	0	0.055	0.015	29.022	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	183	TYR	0	0.036	0.021	24.550	0.001	0.001	0.000	0.000	0.000	0.000
137	A	184	TYR	0	0.030	0.001	21.157	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	185	VAL	0	-0.004	0.011	22.458	0.013	0.013	0.000	0.000	0.000	0.000
139	A	186	SER	0	-0.022	-0.025	17.735	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	187	PHE	0	0.047	0.011	19.833	0.018	0.018	0.000	0.000	0.000	0.000
141	A	188	ALA	0	-0.045	-0.032	17.731	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	189	SER	0	-0.021	-0.015	18.792	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	190	VAL	0	0.004	0.007	22.062	0.009	0.009	0.000	0.000	0.000	0.000
144	A	191	GLU	-1	-0.920	-0.959	25.584	0.011	0.011	0.000	0.000	0.000	0.000
145	A	192	LEU	0	0.006	0.012	28.479	0.004	0.004	0.000	0.000	0.000	0.000
146	A	193	ILE	0	0.010	0.002	30.302	0.000	0.000	0.000	0.000	0.000	0.000
147	A	194	VAL	0	0.028	0.003	34.169	0.000	0.000	0.000	0.000	0.000	0.000
148	A	195	ASP	-1	-0.838	-0.909	37.821	0.008	0.008	0.000	0.000	0.000	0.000
149	A	196	GLY	0	-0.003	-0.001	35.336	0.000	0.000	0.000	0.000	0.000	0.000
150	A	197	ARG	1	0.812	0.912	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	198	VAL	0	0.041	0.019	28.399	0.000	0.000	0.000	0.000	0.000	0.000
152	A	199	MET	0	-0.024	-0.006	30.854	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	200	SER	0	0.003	0.001	25.195	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	201	VAL	0	0.028	0.004	27.046	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	202	GLY	0	0.033	0.036	23.002	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	203	LYS	1	0.936	0.962	15.203	0.139	0.139	0.000	0.000	0.000	0.000
157	A	204	GLY	0	-0.012	-0.010	19.639	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	205	MET	0	-0.017	0.043	18.437	0.013	0.013	0.000	0.000	0.000	0.000
159	A	206	VAL	0	0.007	0.028	21.256	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	207	ALA	0	0.028	0.012	24.146	0.006	0.006	0.000	0.000	0.000	0.000
161	A	208	PRO	0	0.004	0.002	24.698	0.003	0.003	0.000	0.000	0.000	0.000
162	A	209	PHE	0	-0.034	-0.010	27.848	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	210	SER	0	-0.019	0.003	28.276	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	211	THR	0	0.018	0.006	30.423	0.006	0.006	0.000	0.000	0.000	0.000
165	A	212	LYS	1	0.828	0.926	23.469	0.049	0.049	0.000	0.000	0.000	0.000
166	A	213	GLU	-1	-0.786	-0.888	28.557	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	214	PHE	0	-0.063	-0.043	24.135	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	215	ASP	-1	-0.872	-0.949	28.923	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	216	TRP	0	0.036	0.009	29.788	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	217	GLN	0	0.020	-0.005	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	218	GLY	0	-0.006	-0.006	34.130	0.001	0.001	0.000	0.000	0.000	0.000
172	A	219	ASN	0	-0.042	-0.038	35.632	0.002	0.002	0.000	0.000	0.000	0.000
173	A	220	PRO	0	-0.040	0.009	35.780	0.002	0.002	0.000	0.000	0.000	0.000
174	A	221	LYS	1	0.891	0.920	38.860	0.024	0.024	0.000	0.000	0.000	0.000
175	A	222	ASN	0	-0.055	-0.018	41.869	0.001	0.001	0.000	0.000	0.000	0.000
176	A	223	MET	0	-0.004	0.012	39.941	0.002	0.002	0.000	0.000	0.000	0.000
177	A	224	GLU	-1	-0.865	-0.957	38.585	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	225	ALA	0	-0.004	0.016	41.684	0.001	0.001	0.000	0.000	0.000	0.000
179	A	226	ALA	0	-0.061	-0.023	36.260	0.002	0.002	0.000	0.000	0.000	0.000
180	A	227	SER	0	0.022	0.021	34.340	0.002	0.002	0.000	0.000	0.000	0.000
181	A	228	VAL	0	-0.036	-0.040	29.857	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	229	ARG	1	0.852	0.889	27.395	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	230	TYR	0	-0.029	-0.047	25.565	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	231	GLU	-1	-0.818	-0.892	20.992	0.093	0.093	0.000	0.000	0.000	0.000
185	A	232	VAL	0	-0.025	-0.027	21.055	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	233	ILE	0	-0.067	-0.034	14.685	0.011	0.011	0.000	0.000	0.000	0.000
187	A	234	ASN	0	-0.003	0.007	18.026	0.007	0.007	0.000	0.000	0.000	0.000
188	A	235	ASP	-1	-0.711	-0.850	17.072	0.113	0.113	0.000	0.000	0.000	0.000
189	A	236	TYR	0	-0.020	-0.015	15.087	0.010	0.010	0.000	0.000	0.000	0.000
190	A	237	GLY	0	-0.063	-0.019	12.988	0.066	0.066	0.000	0.000	0.000	0.000
191	A	238	GLY	0	0.015	0.017	13.996	0.006	0.006	0.000	0.000	0.000	0.000
192	A	239	ARG	1	0.860	0.904	16.663	-0.162	-0.162	0.000	0.000	0.000	0.000
193	A	240	ASN	0	0.005	0.005	19.349	0.016	0.016	0.000	0.000	0.000	0.000
194	A	241	THR	0	0.012	0.004	23.106	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	242	HIS	0	0.011	0.008	25.684	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	243	ASP	-1	-0.731	-0.809	29.057	0.035	0.035	0.000	0.000	0.000	0.000
197	A	244	ARG	1	0.786	0.899	32.042	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	245	ALA	0	0.083	0.054	34.585	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	246	LEU	0	-0.044	-0.012	34.280	0.000	0.000	0.000	0.000	0.000	0.000
200	A	247	GLY	0	0.021	0.002	37.654	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:31:ILE)