FMO DATABASE

FMODB ID: 53KJZ

Calculation Name: 4QSG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QSG

Chain ID: A

ChEMBL ID:

UniProt ID: A8Y9T3

Base Structure: X-ray

Registration Date: 2023-06-20

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2935705.939313
FMO2-HF: Nuclear repulsion	2837220.171665
FMO2-HF: Total energy	-98485.767648
FMO2-MP2: Total energy	-98773.745886

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-1.797	0.659	0.023	-1.054	-1.424	0.001

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / 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	4	GLY	0	0.028	0.009	3.191	-2.070	-0.096	0.019	-0.930	-1.063	0.001
4	A	5	LEU	0	-0.037	-0.001	3.649	1.410	1.738	0.004	-0.071	-0.260	0.000
5	A	6	TYR	0	-0.063	-0.056	5.974	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.001	0.001	9.383	0.019	0.019	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.009	-0.014	12.002	0.036	0.036	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.029	-0.002	15.398	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.057	-0.001	16.651	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.058	0.017	18.414	0.019	0.019	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.042	-0.009	21.215	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.927	-0.967	22.984	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.028	-0.018	20.342	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.002	0.006	17.693	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.038	-0.018	18.815	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.915	-0.960	17.361	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.004	-0.027	17.279	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.072	-0.031	19.173	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.019	0.043	17.782	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.003	0.000	16.710	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.011	0.000	14.743	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.052	0.013	13.901	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.042	-0.039	11.850	0.030	0.030	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.755	-0.827	10.832	0.256	0.256	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.065	-0.037	11.867	0.036	0.036	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.828	-0.884	7.120	0.823	0.823	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.018	-0.007	9.596	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.055	-0.028	10.577	0.007	0.007	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.019	0.019	9.603	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.051	0.021	12.515	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.882	-0.930	10.480	-0.513	-0.513	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.034	0.006	13.513	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.019	0.009	13.011	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.763	-0.888	17.441	-0.202	-0.202	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.063	-0.040	20.755	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.016	-0.014	19.563	0.024	0.024	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.064	0.014	17.183	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.026	-0.018	13.311	0.012	0.012	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.010	0.020	13.318	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.009	-0.020	6.691	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.085	0.056	8.858	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.004	0.020	4.235	-0.391	-0.222	0.001	-0.048	-0.122	0.000
43	A	44	ALA	0	-0.020	-0.006	5.240	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.043	-0.056	5.237	0.379	0.379	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.787	0.888	7.118	-0.309	-0.309	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.764	-0.875	8.621	-0.994	-0.994	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.932	0.955	10.499	0.371	0.371	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.012	0.005	10.128	0.053	0.053	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.010	0.002	15.107	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.044	0.025	18.737	0.018	0.018	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.041	-0.014	19.916	0.011	0.011	0.000	0.000	0.000	0.000
52	A	53	ARG	1	1.039	0.986	22.086	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.972	0.999	16.760	-0.100	-0.100	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.101	-0.093	14.329	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.015	0.011	18.897	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.018	0.010	21.298	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.039	-0.016	17.375	0.009	0.009	0.000	0.000	0.000	0.000
58	A	59	HIS	0	0.051	0.049	16.421	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.799	-0.911	18.449	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	61	LYS	1	1.003	1.008	21.281	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.042	0.000	15.779	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.014	-0.014	18.749	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.868	-0.940	20.907	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.074	-0.054	21.371	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.026	-0.010	18.866	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.027	-0.010	22.258	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.978	-0.978	25.442	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.068	-0.027	24.100	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.011	-0.004	26.215	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.027	-0.010	23.351	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.034	0.012	24.629	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.012	-0.002	26.671	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.017	-0.024	21.415	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.001	0.010	21.430	0.006	0.006	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.000	0.013	20.559	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.031	0.012	15.742	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.844	0.935	19.088	0.119	0.119	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.016	-0.014	16.947	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.016	-0.002	14.748	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.006	0.015	13.285	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.027	-0.013	7.778	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.010	0.011	7.905	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.844	0.906	6.322	1.056	1.056	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.046	0.016	5.099	-0.938	-0.953	-0.001	-0.005	0.021	0.000
85	A	86	TRP	0	0.051	-0.001	7.197	0.166	0.166	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.968	-0.977	9.957	-0.505	-0.505	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.091	-0.049	11.343	0.047	0.047	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.027	-0.008	12.638	0.080	0.080	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.050	0.036	14.449	0.026	0.026	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.868	-0.943	16.322	-0.197	-0.197	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.065	-0.026	19.355	0.015	0.015	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.012	0.003	17.527	0.023	0.023	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.032	0.016	18.162	0.021	0.021	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.024	-0.041	21.275	0.027	0.027	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.068	-0.022	23.966	0.018	0.018	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.007	0.004	23.298	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.858	0.929	24.210	0.171	0.171	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.021	-0.008	25.940	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.057	0.018	27.900	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.010	0.019	22.303	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.875	0.944	25.060	0.137	0.137	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.953	-0.965	28.578	-0.082	-0.082	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.036	-0.009	26.165	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.039	-0.018	22.473	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.015	0.006	28.657	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.850	0.910	32.226	0.079	0.079	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.007	0.003	27.612	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.023	0.002	30.558	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.009	0.010	31.466	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.059	-0.022	32.653	0.007	0.007	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.849	0.919	31.695	0.023	0.023	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.826	-0.881	30.465	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.021	0.015	32.451	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.014	-0.011	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.009	0.010	36.091	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.878	0.950	33.663	0.038	0.038	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.013	0.016	39.959	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.060	-0.027	38.594	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	TRP	0	0.042	0.016	44.841	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.833	-0.910	47.970	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.066	0.015	48.665	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.023	0.007	50.610	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	TRP	0	0.004	0.003	53.660	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.742	-0.831	52.512	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.034	-0.017	52.637	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.072	-0.050	55.933	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.041	0.031	58.335	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.046	-0.016	57.671	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.060	-0.035	59.192	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.971	-0.976	61.928	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.015	0.002	62.402	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.065	-0.035	62.961	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.062	0.031	65.607	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.940	0.951	67.814	0.015	0.015	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.075	0.035	61.624	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.919	0.956	65.077	0.013	0.013	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.017	-0.009	66.218	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.902	-0.953	66.509	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.888	0.930	61.605	0.016	0.016	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.830	-0.906	65.209	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.014	0.004	67.802	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.024	0.000	61.789	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.017	0.000	64.952	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.006	-0.008	68.582	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.856	0.935	69.304	0.017	0.017	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.097	-0.043	68.340	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.035	0.041	65.108	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.012	-0.004	63.781	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	MET	0	0.040	-0.006	56.024	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.887	-0.949	59.344	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.831	-0.921	60.416	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.032	-0.013	59.125	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.013	-0.009	54.973	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.026	0.020	57.577	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.002	-0.007	59.882	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.015	-0.010	56.997	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.002	-0.014	54.375	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.034	-0.012	56.780	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.067	-0.033	56.772	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.850	-0.921	51.322	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.026	0.024	54.496	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.032	-0.021	56.474	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.019	0.006	52.347	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.006	0.000	50.503	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.941	0.959	52.899	0.023	0.023	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.893	0.947	54.685	0.017	0.017	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.904	0.961	48.700	0.028	0.028	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.008	-0.011	50.763	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.921	-0.947	52.273	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.070	-0.025	49.046	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.012	-0.022	46.729	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.057	-0.040	48.635	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.030	0.025	51.135	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.018	-0.003	44.739	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.774	0.866	45.930	0.032	0.032	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.882	-0.932	47.972	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.053	-0.026	49.140	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.006	-0.002	43.612	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.033	0.000	44.000	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.037	0.002	44.483	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.903	0.964	43.524	0.021	0.021	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.066	-0.023	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.032	-0.001	35.860	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.852	-0.920	35.822	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.011	-0.006	38.444	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.005	0.016	34.514	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.779	-0.847	38.226	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.033	-0.020	35.958	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.883	-0.941	38.200	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.036	-0.033	38.261	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.040	-0.042	32.555	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.058	-0.051	38.046	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.878	-0.943	40.631	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.822	-0.892	42.728	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.081	0.006	37.305	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ILE	0	0.015	0.002	43.059	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.073	-0.070	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.030	-0.037	35.755	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.035	0.041	38.654	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.022	0.006	34.316	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.002	-0.023	36.168	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.001	0.015	32.808	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.016	-0.003	36.020	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.074	0.036	35.886	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	TRP	0	0.022	-0.009	29.604	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.907	-0.972	35.361	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.036	-0.018	38.383	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.777	-0.877	36.247	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.037	0.023	39.017	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.882	-0.955	41.565	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.023	-0.011	40.478	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.009	-0.010	40.284	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	GLN	0	-0.045	-0.026	42.146	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.056	-0.043	45.728	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.010	0.007	41.887	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.903	-0.939	45.095	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.023	-0.012	46.642	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.032	-0.025	47.311	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.923	-0.984	46.413	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.036	0.001	48.536	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.080	-0.030	51.823	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.062	-0.036	50.543	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.023	0.016	52.069	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.884	-0.953	51.004	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.758	0.863	51.350	0.015	0.015	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.041	-0.026	47.880	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.866	0.941	41.077	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.008	0.000	42.732	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.922	0.972	35.769	0.020	0.020	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.003	-0.010	38.567	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.069	-0.043	30.860	0.006	0.006	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.023	-0.032	34.663	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.020	0.020	28.391	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.049	0.030	27.569	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.019	0.017	23.750	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	PRO	0	0.005	0.018	25.285	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.021	-0.059	20.478	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.071	-0.041	26.821	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.002	-0.004	30.172	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.040	-0.008	25.938	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.074	-0.055	25.895	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.013	0.005	24.663	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)