FMO DATABASE

FMODB ID: YYKZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2944261.735122
FMO2-HF: Nuclear repulsion	2845775.436198
FMO2-HF: Total energy	-98486.298925
FMO2-MP2: Total energy	-98774.402697

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.
-2.392	0.587	0.069	-1.351	-1.699	-0.002

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 : 0.008 / q_NPA : -0.013

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	0.004	-0.004	2.848	-1.540	0.330	0.046	-0.882	-1.034	0.001
4	A	5	LEU	0	-0.037	-0.005	3.365	-0.377	0.437	0.025	-0.414	-0.426	-0.003
5	A	6	TYR	0	-0.039	-0.034	5.754	0.179	0.179	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.012	-0.010	8.937	0.007	0.007	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.017	-0.010	11.252	0.070	0.070	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.008	-0.007	15.280	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.043	0.009	16.593	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.071	0.034	18.393	0.019	0.019	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.043	-0.014	21.655	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.884	-0.937	23.295	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.038	-0.021	20.940	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.007	0.006	17.765	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.043	-0.015	19.022	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.917	-0.966	17.243	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.005	-0.007	17.165	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.064	-0.031	19.387	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.002	0.014	17.611	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.002	0.011	16.490	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.016	-0.004	14.078	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.066	0.021	13.340	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.013	-0.019	11.054	0.053	0.053	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.774	-0.839	10.591	0.266	0.266	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.065	-0.034	12.131	0.035	0.035	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.835	-0.898	6.781	0.818	0.818	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.021	-0.015	9.435	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.045	-0.024	10.246	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.021	0.017	9.550	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.042	0.021	12.438	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.848	-0.886	10.652	-0.528	-0.528	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.033	-0.002	13.775	0.029	0.029	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.017	0.009	13.680	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.755	-0.895	18.217	-0.216	-0.216	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.005	-0.003	21.485	0.022	0.022	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.021	-0.022	19.991	0.024	0.024	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.070	0.019	17.711	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.007	-0.015	13.781	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.008	0.018	13.677	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.052	-0.064	7.033	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.057	0.041	8.605	0.070	0.070	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.036	0.027	4.277	-0.512	-0.371	0.000	-0.029	-0.113	0.000
43	A	44	ALA	0	-0.001	0.005	4.165	-0.395	-0.279	-0.001	-0.020	-0.095	0.000
44	A	45	HIS	0	-0.063	-0.063	4.899	0.927	0.965	-0.001	-0.006	-0.031	0.000
45	A	46	LYS	1	0.804	0.894	7.126	-0.385	-0.385	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.779	-0.876	8.562	-1.135	-1.135	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.919	0.948	10.010	0.475	0.475	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.020	0.003	9.421	0.059	0.059	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.027	0.014	14.669	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.056	0.035	18.432	0.017	0.017	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.050	-0.032	19.469	0.016	0.016	0.000	0.000	0.000	0.000
52	A	53	ARG	1	1.027	0.985	21.301	0.023	0.023	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.968	0.999	16.462	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.087	-0.079	14.285	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.005	0.004	18.043	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.030	0.011	20.521	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.044	-0.014	16.650	0.008	0.008	0.000	0.000	0.000	0.000
58	A	59	HIS	0	0.056	0.058	16.040	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.781	-0.893	17.720	-0.099	-0.099	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.934	0.966	20.583	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.033	0.005	15.272	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.026	-0.012	18.377	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.858	-0.943	20.528	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.020	-0.020	20.867	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.016	-0.005	18.449	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.029	-0.012	21.803	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.967	-0.974	25.099	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.074	-0.038	23.727	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.006	0.009	25.836	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.011	-0.004	23.162	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.008	-0.015	24.549	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.049	-0.023	26.484	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.030	-0.032	21.423	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.031	0.020	21.481	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.005	0.007	20.252	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.033	0.015	15.369	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.839	0.929	18.702	0.156	0.156	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.003	-0.008	16.465	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.020	-0.011	14.691	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.018	0.002	13.014	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.020	-0.008	7.311	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.010	0.013	8.039	0.052	0.052	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.841	0.898	6.608	1.059	1.059	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.048	0.018	5.875	-0.725	-0.725	0.000	0.000	0.000	0.000
85	A	86	TRP	0	0.075	0.019	8.030	0.142	0.142	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.954	-0.964	10.739	-0.503	-0.503	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.095	-0.066	10.821	0.083	0.083	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.042	-0.024	12.592	0.061	0.061	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.043	0.034	15.033	0.046	0.046	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.808	-0.912	17.042	-0.187	-0.187	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.075	-0.020	20.244	0.010	0.010	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.012	0.003	17.640	0.020	0.020	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.012	0.008	18.325	0.017	0.017	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.020	-0.042	21.757	0.027	0.027	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.083	-0.034	24.425	0.017	0.017	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.015	0.014	23.481	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.796	0.914	24.334	0.189	0.189	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.019	-0.009	26.219	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.065	0.026	28.274	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.005	0.016	22.588	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.806	0.909	24.760	0.160	0.160	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.951	-0.968	28.666	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.017	-0.005	26.326	0.007	0.007	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.016	-0.023	22.506	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.008	0.003	28.643	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.832	0.915	31.978	0.096	0.096	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.027	0.018	27.370	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.035	-0.016	30.795	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.012	0.009	31.425	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.062	-0.022	32.464	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.817	0.905	31.399	0.036	0.036	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.810	-0.865	30.052	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.012	0.012	32.161	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.027	-0.021	33.331	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.012	0.004	35.854	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.861	0.948	33.190	0.054	0.054	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.027	0.020	39.302	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.068	-0.033	37.999	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	TRP	0	0.003	0.000	44.260	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.813	-0.901	47.524	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.036	0.004	48.055	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.008	0.007	49.525	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	TRP	0	-0.010	0.006	52.831	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.751	-0.835	52.074	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.002	-0.004	52.108	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.075	-0.046	55.419	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.041	0.015	57.859	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.027	-0.001	56.961	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.038	-0.017	58.577	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.971	-0.991	61.428	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.016	-0.011	61.921	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.050	-0.012	62.323	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.069	0.030	64.925	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.962	0.969	67.498	0.018	0.018	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.059	0.038	60.992	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.903	0.948	64.496	0.016	0.016	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.031	-0.022	65.500	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.872	-0.938	66.018	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.918	0.942	60.779	0.020	0.020	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.834	-0.899	64.648	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.044	-0.010	66.892	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.001	0.001	60.885	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.002	0.007	64.962	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.020	-0.017	67.789	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.816	0.904	68.473	0.020	0.020	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.090	-0.038	68.035	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.029	0.032	64.714	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.018	-0.004	63.292	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	MET	0	0.027	0.000	55.350	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.877	-0.947	58.839	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.824	-0.913	59.908	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.027	-0.009	58.497	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.022	-0.010	54.705	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.020	0.017	57.105	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.014	-0.018	59.428	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.003	0.000	56.443	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.001	-0.014	53.682	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.026	-0.017	56.099	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.047	-0.020	56.203	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.803	-0.894	50.322	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.018	0.003	54.260	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.052	-0.029	56.297	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.035	0.014	51.876	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.010	0.003	50.198	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.886	0.939	52.646	0.028	0.028	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.895	0.945	54.328	0.021	0.021	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.865	0.931	48.101	0.035	0.035	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.008	0.000	50.200	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.911	-0.965	51.712	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.071	-0.018	48.507	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.002	-0.005	46.204	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.059	-0.041	48.139	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.031	0.023	50.541	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.045	0.019	44.441	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.794	0.860	45.733	0.040	0.040	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.852	-0.921	47.381	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.078	-0.033	48.584	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.015	0.001	43.052	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.031	-0.001	43.666	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.057	-0.023	44.307	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.805	0.908	42.974	0.029	0.029	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.042	-0.015	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.048	-0.015	35.447	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.847	-0.914	35.439	-0.081	-0.081	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.018	-0.012	38.368	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.010	0.012	34.372	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.760	-0.824	38.081	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.039	-0.034	36.196	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.882	-0.934	38.165	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.025	-0.020	38.162	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.030	-0.042	32.214	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.045	-0.046	37.717	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.874	-0.931	40.317	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.795	-0.873	42.297	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.066	0.026	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.019	-0.016	42.819	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.051	-0.057	42.565	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.028	-0.053	35.483	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.017	0.023	38.098	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.020	0.008	34.198	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.016	-0.010	36.107	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.009	0.013	32.638	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.012	-0.005	35.774	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.061	0.034	35.772	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	TRP	0	0.052	0.011	28.940	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.904	-0.970	35.153	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.024	-0.013	38.160	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.760	-0.859	35.970	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.032	0.021	38.895	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.840	-0.928	41.322	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.017	-0.005	40.251	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.009	0.000	40.007	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	GLN	0	-0.045	-0.037	41.865	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.038	-0.026	45.326	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.007	0.003	41.547	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.921	-0.947	44.720	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.038	-0.024	46.139	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.020	-0.015	46.634	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.920	-0.977	46.021	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.058	-0.030	48.125	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.035	-0.007	51.326	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.080	-0.030	49.686	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.070	0.025	51.496	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.925	-0.971	50.450	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.773	0.880	50.861	0.021	0.021	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.061	-0.040	47.522	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.856	0.925	40.799	0.026	0.026	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.015	0.010	42.427	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.912	0.951	35.347	0.032	0.032	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.007	-0.014	38.026	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.066	-0.050	30.486	0.006	0.006	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.013	-0.019	33.956	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.034	0.030	27.698	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.025	0.022	26.855	0.005	0.005	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.009	0.005	23.217	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.002	0.013	24.917	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.020	-0.057	19.998	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.076	-0.047	26.565	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.006	-0.009	30.188	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.026	-0.008	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.073	-0.049	25.909	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.007	0.003	24.616	0.010	0.010	0.000	0.000	0.000	0.000

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