FMO DATABASE

FMODB ID: 6Y6RZ

Calculation Name: 1Q5Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q5Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q53080

Base Structure: X-ray

Registration Date: 2023-09-21

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2567995.91629
FMO2-HF: Nuclear repulsion	2483820.62699
FMO2-HF: Total energy	-84175.2893
FMO2-MP2: Total energy	-84422.710707

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-8.389	-4.373	1.849	-2.424	-3.441	0.01

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.002

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	11	GLN	0	0.032	-0.009	2.916	-3.600	-0.750	0.261	-1.458	-1.653	0.008
4	A	12	ILE	0	0.013	0.026	2.478	-3.492	-2.326	1.588	-0.966	-1.788	0.002
5	A	13	MET	0	0.050	0.010	4.931	-0.472	-0.472	0.000	0.000	0.000	0.000
6	A	14	ARG	1	0.940	0.988	6.704	-0.752	-0.752	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.870	-0.944	8.137	1.385	1.385	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.739	0.851	7.981	-0.402	-0.402	0.000	0.000	0.000	0.000
9	A	17	SER	0	0.029	0.016	10.739	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.791	-0.867	12.684	0.263	0.263	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.049	-0.016	13.903	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.017	0.002	15.285	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	21	ARG	1	0.868	0.912	16.871	-0.259	-0.259	0.000	0.000	0.000	0.000
14	A	22	LYS	1	0.909	0.945	16.772	-0.392	-0.392	0.000	0.000	0.000	0.000
15	A	23	GLY	0	-0.008	-0.002	19.861	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.019	-0.008	20.661	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.021	-0.002	22.904	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.909	0.979	21.288	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	27	GLY	0	-0.040	-0.009	26.302	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.936	0.962	28.313	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.016	-0.024	29.933	0.003	0.003	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.050	-0.036	31.534	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.007	0.005	32.556	0.001	0.001	0.000	0.000	0.000	0.000
24	A	32	VAL	0	-0.024	-0.007	33.413	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.009	0.005	35.611	0.000	0.000	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.016	0.010	38.239	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	35	PHE	0	-0.067	-0.046	40.584	0.001	0.001	0.000	0.000	0.000	0.000
28	A	36	ARG	1	0.871	0.949	44.324	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.886	-0.934	47.304	0.004	0.004	0.000	0.000	0.000	0.000
30	A	38	GLY	0	-0.007	-0.015	44.012	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	VAL	0	-0.049	-0.012	37.664	0.000	0.000	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.010	0.011	40.284	0.000	0.000	0.000	0.000	0.000	0.000
33	A	41	PHE	0	-0.045	-0.029	34.876	0.000	0.000	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.081	0.038	37.503	0.000	0.000	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.019	0.003	34.895	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.834	-0.910	34.743	0.051	0.051	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.095	-0.089	34.972	0.007	0.007	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.011	0.018	36.384	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	47	SER	0	-0.008	0.009	37.852	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	THR	0	0.064	0.024	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.047	-0.018	40.404	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.067	-0.034	34.916	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	51	HIS	0	-0.012	0.002	36.265	0.002	0.002	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.908	0.950	30.436	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	53	VAL	0	-0.001	0.010	33.012	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.051	-0.041	35.117	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.864	-0.900	36.565	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.044	-0.014	32.406	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	TYR	0	0.058	0.007	36.472	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	58	ASP	-1	-0.782	-0.859	39.239	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.774	0.866	40.862	0.007	0.007	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.020	0.029	35.097	0.000	0.000	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.038	0.014	36.419	0.001	0.001	0.000	0.000	0.000	0.000
54	A	62	PHE	0	-0.011	-0.009	28.674	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	63	ALA	0	0.075	0.033	31.663	0.002	0.002	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.012	0.006	27.382	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	65	VAL	0	0.000	0.003	25.678	0.003	0.003	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.061	0.022	24.515	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.900	0.941	22.378	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	68	TYR	0	0.049	0.014	25.315	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	69	ASN	0	0.008	-0.005	24.624	0.000	0.000	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.795	-0.884	20.969	0.085	0.085	0.000	0.000	0.000	0.000
63	A	71	PHE	0	0.089	0.040	24.832	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.755	-0.835	26.628	0.012	0.012	0.000	0.000	0.000	0.000
65	A	73	ASN	0	-0.077	-0.034	25.916	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.070	0.025	22.556	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.812	0.899	26.934	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.858	0.921	30.519	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.030	0.024	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.039	0.021	29.809	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.005	-0.005	31.000	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.017	0.003	32.297	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	81	HIS	0	-0.011	-0.010	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	82	ALA	0	-0.007	-0.014	32.784	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.889	-0.960	35.534	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.034	-0.007	32.623	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.921	0.953	33.045	0.036	0.036	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.005	-0.003	37.226	0.000	0.000	0.000	0.000	0.000	0.000
79	A	87	TYR	0	-0.079	-0.030	40.422	0.001	0.001	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.031	-0.015	38.886	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	89	TYR	0	-0.087	-0.027	36.743	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.755	-0.873	42.161	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.848	0.887	42.096	0.010	0.010	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.817	0.899	41.779	0.016	0.016	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.878	-0.934	39.472	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.083	-0.028	36.353	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	95	THR	0	-0.009	-0.006	34.714	0.001	0.001	0.000	0.000	0.000	0.000
88	A	96	GLY	0	0.070	0.018	34.026	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.960	0.986	30.120	0.040	0.040	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.059	-0.022	29.726	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.038	0.009	29.328	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.004	0.017	27.726	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	101	ASN	0	0.019	-0.005	25.206	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.007	0.020	24.252	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	103	TYR	0	-0.028	-0.040	23.889	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.020	0.015	21.381	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	GLN	0	0.008	0.004	19.217	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.028	-0.027	19.129	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.035	-0.027	18.742	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.067	0.042	15.686	0.006	0.006	0.000	0.000	0.000	0.000
101	A	109	THR	0	-0.026	-0.005	14.260	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.052	-0.019	14.440	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	111	PHE	0	-0.023	-0.022	10.238	0.047	0.047	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.002	0.020	9.458	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.935	-0.965	9.843	-0.235	-0.235	0.000	0.000	0.000	0.000
106	A	114	GLN	0	-0.033	0.006	12.426	0.018	0.018	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.015	-0.001	12.550	0.024	0.024	0.000	0.000	0.000	0.000
108	A	116	LYS	1	0.726	0.843	13.066	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	117	PRO	0	-0.002	0.029	12.577	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	118	TYR	0	0.052	0.010	14.982	0.012	0.012	0.000	0.000	0.000	0.000
111	A	119	GLU	-1	-0.870	-0.926	18.558	0.165	0.165	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.060	-0.038	20.101	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.859	-0.938	21.383	0.053	0.053	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.033	-0.026	23.896	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	CYS	0	0.000	0.014	26.485	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.036	-0.015	29.281	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.009	0.008	31.657	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	GLU	-1	-0.877	-0.964	35.145	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	127	VAL	0	0.015	0.029	37.666	0.001	0.001	0.000	0.000	0.000	0.000
120	A	128	GLY	0	0.030	0.021	41.326	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.937	0.943	43.108	0.017	0.017	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.026	0.018	46.364	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.006	0.015	49.723	0.001	0.001	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.047	-0.032	45.381	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.093	0.059	47.681	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.862	0.935	38.628	0.014	0.014	0.000	0.000	0.000	0.000
127	A	135	ALA	0	0.050	0.025	41.517	0.001	0.001	0.000	0.000	0.000	0.000
128	A	136	PRO	0	-0.004	-0.009	39.725	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.032	-0.017	33.988	0.000	0.000	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.005	0.012	33.058	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	TYR	0	0.050	0.025	28.540	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.948	0.982	23.799	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.028	-0.010	21.852	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.021	-0.006	18.571	0.009	0.009	0.000	0.000	0.000	0.000
135	A	143	TYR	0	0.001	-0.023	14.443	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.866	-0.920	13.837	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.009	0.004	15.435	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.049	-0.017	17.484	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.041	-0.043	19.600	0.013	0.013	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.027	-0.001	23.280	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.973	-0.988	26.110	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.859	-0.924	29.728	0.004	0.004	0.000	0.000	0.000	0.000
143	A	151	GLN	0	-0.026	-0.022	32.330	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	152	HIS	0	-0.074	-0.036	35.608	0.000	0.000	0.000	0.000	0.000	0.000
145	A	153	PHE	0	0.032	-0.005	33.584	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.014	0.013	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	VAL	0	0.012	0.007	30.517	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	MET	0	-0.031	-0.003	26.995	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.015	0.006	26.706	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	158	GLY	0	0.060	0.065	27.201	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.038	-0.040	26.903	0.006	0.006	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.065	0.027	26.618	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.932	-0.953	26.624	0.075	0.075	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.002	0.011	30.056	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.066	0.032	32.526	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.036	-0.026	31.049	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.007	-0.033	33.084	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.069	0.056	35.250	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	167	MET	0	-0.001	0.011	35.939	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.821	0.905	32.008	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.961	-0.957	37.417	0.023	0.023	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.075	-0.035	40.766	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.010	-0.010	39.847	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.933	0.960	41.930	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.010	0.009	44.422	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.884	-0.955	45.280	0.004	0.004	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.006	0.011	44.101	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.793	-0.911	47.647	0.009	0.009	0.000	0.000	0.000	0.000
169	A	177	LEU	0	0.009	0.003	46.536	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.908	-0.971	47.404	0.015	0.015	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.023	-0.007	48.485	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	ALA	0	-0.020	-0.015	43.725	0.001	0.001	0.000	0.000	0.000	0.000
173	A	181	VAL	0	0.022	-0.001	43.367	0.002	0.002	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.039	0.027	43.839	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	ILE	0	-0.075	-0.039	41.102	0.002	0.002	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.013	-0.006	39.468	0.002	0.002	0.000	0.000	0.000	0.000
177	A	185	VAL	0	0.005	-0.003	39.785	0.003	0.003	0.000	0.000	0.000	0.000
178	A	186	ASN	0	-0.008	-0.013	41.494	0.003	0.003	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.015	-0.006	37.536	0.002	0.002	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.022	-0.024	35.427	0.003	0.003	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.837	0.939	37.407	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	190	GLN	0	-0.068	-0.010	37.094	0.002	0.002	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.014	0.003	34.388	0.003	0.003	0.000	0.000	0.000	0.000
184	A	192	GLY	0	-0.050	-0.019	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	201	VAL	0	-0.003	-0.009	38.409	0.001	0.001	0.000	0.000	0.000	0.000
186	A	202	ASP	-1	-0.867	-0.947	40.363	0.036	0.036	0.000	0.000	0.000	0.000
187	A	203	VAL	0	0.063	0.047	41.782	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	204	ALA	0	0.035	0.015	44.108	0.000	0.000	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.110	-0.067	42.775	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	LEU	0	0.018	-0.002	39.835	0.003	0.003	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.748	-0.868	36.921	0.024	0.024	0.000	0.000	0.000	0.000
192	A	208	VAL	0	0.061	0.028	39.296	0.000	0.000	0.000	0.000	0.000	0.000
193	A	209	ALA	0	-0.061	-0.034	40.338	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	210	VAL	0	0.027	0.017	41.485	0.000	0.000	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.045	-0.019	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.803	-0.904	42.602	0.002	0.002	0.000	0.000	0.000	0.000
197	A	213	GLN	0	0.024	-0.008	45.688	0.000	0.000	0.000	0.000	0.000	0.000
198	A	214	SER	0	-0.026	-0.003	46.905	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.904	0.969	47.467	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	216	PRO	0	0.030	0.006	49.248	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	217	ARG	1	0.911	0.954	45.687	0.005	0.005	0.000	0.000	0.000	0.000
202	A	218	ARG	1	0.870	0.931	43.627	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	219	ALA	0	0.056	0.020	43.486	0.001	0.001	0.000	0.000	0.000	0.000
204	A	220	PHE	0	-0.005	0.028	38.802	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.840	0.906	43.139	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	222	ARG	1	0.886	0.943	38.424	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	223	ILE	0	-0.006	-0.006	44.631	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	224	ALA	0	-0.006	0.000	46.133	0.001	0.001	0.000	0.000	0.000	0.000
209	A	225	GLY	0	0.098	0.036	48.329	0.000	0.000	0.000	0.000	0.000	0.000
210	A	226	THR	0	0.038	0.016	49.731	0.000	0.000	0.000	0.000	0.000	0.000
211	A	227	ALA	0	-0.012	-0.011	50.669	0.000	0.000	0.000	0.000	0.000	0.000
212	A	228	LEU	0	-0.007	-0.011	44.500	0.000	0.000	0.000	0.000	0.000	0.000
213	A	229	GLU	-1	-0.956	-0.979	49.068	0.021	0.021	0.000	0.000	0.000	0.000
214	A	230	GLN	0	-0.078	-0.031	51.537	0.000	0.000	0.000	0.000	0.000	0.000
215	A	231	LEU	0	-0.009	0.008	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	232	VAL	0	-0.027	0.002	45.845	0.000	0.000	0.000	0.000	0.000	0.000
217	A	233	PRO	0	0.003	0.018	46.715	0.000	0.000	0.000	0.000	0.000	0.000
218	A	234	ALA	0	0.021	0.002	48.209	0.002	0.002	0.000	0.000	0.000	0.000
219	A	235	GLU	-1	-0.977	-0.987	46.373	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)