FMO DATABASE

FMODB ID: 5237Z

Calculation Name: 3QXF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QXF

Chain ID: A

ChEMBL ID:

UniProt ID: P37651

Base Structure: X-ray

Registration Date: 2023-06-21

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5710701.61905
FMO2-HF: Nuclear repulsion	5576462.474828
FMO2-HF: Total energy	-134239.144222
FMO2-MP2: Total energy	-134634.663802

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:24:THR)

Summations of interaction energy for fragment #1(A:24: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.
-1.959	1.755	0.14	-1.251	-2.602	0.006

Interaction energy analysis for fragmet #1(A:24:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.004

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	26	PRO	0	0.002	-0.009	3.044	-1.175	1.231	0.030	-0.944	-1.491	0.005
4	A	27	ALA	0	0.041	0.029	4.703	-0.927	-0.758	-0.001	-0.017	-0.152	0.000
5	A	28	TRP	0	0.026	0.000	4.896	-0.574	-0.574	0.000	0.000	0.000	0.000
6	A	29	GLU	-1	-0.889	-0.959	2.930	0.398	1.347	0.113	-0.281	-0.781	0.001
7	A	30	GLN	0	-0.082	-0.038	6.296	-0.592	-0.592	0.000	0.000	0.000	0.000
8	A	31	PHE	0	0.032	0.014	9.207	-0.221	-0.221	0.000	0.000	0.000	0.000
9	A	32	LYS	1	0.804	0.887	6.512	-1.321	-1.321	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.914	0.961	7.947	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	34	ASP	-1	-0.862	-0.924	12.059	0.334	0.334	0.000	0.000	0.000	0.000
12	A	35	TYR	0	-0.060	-0.043	14.358	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	36	ILE	0	-0.037	-0.003	12.392	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	37	SER	0	0.008	0.016	15.304	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	38	GLN	0	0.044	-0.004	14.132	0.005	0.005	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.961	-0.962	17.531	0.121	0.121	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.019	0.020	16.502	0.003	0.003	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.809	0.900	17.564	-0.165	-0.165	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.014	-0.006	15.977	0.011	0.011	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.060	-0.031	18.400	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.800	-0.889	20.037	0.254	0.254	0.000	0.000	0.000	0.000
22	A	45	PRO	0	-0.071	-0.049	20.571	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	46	SER	0	0.033	0.019	23.659	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	47	ASP	-1	-0.777	-0.838	25.971	0.126	0.126	0.000	0.000	0.000	0.000
25	A	48	ALA	0	0.033	0.003	28.038	0.000	0.000	0.000	0.000	0.000	0.000
26	A	49	ARG	1	0.792	0.850	30.337	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.829	0.924	24.939	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	51	ILE	0	0.067	0.029	25.524	0.002	0.002	0.000	0.000	0.000	0.000
29	A	52	THR	0	-0.001	0.000	21.766	0.009	0.009	0.000	0.000	0.000	0.000
30	A	53	THR	0	0.048	0.019	22.923	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	54	SER	0	0.023	0.008	22.579	0.025	0.025	0.000	0.000	0.000	0.000
32	A	55	GLU	-1	-0.899	-0.953	22.138	0.255	0.255	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.023	0.023	19.449	0.037	0.037	0.000	0.000	0.000	0.000
34	A	57	GLN	0	0.026	0.005	17.843	0.061	0.061	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.071	-0.037	17.473	0.045	0.045	0.000	0.000	0.000	0.000
36	A	59	TYR	0	0.043	0.002	16.216	0.039	0.039	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.047	0.037	13.470	0.106	0.106	0.000	0.000	0.000	0.000
38	A	61	MET	0	-0.040	-0.012	12.592	0.090	0.090	0.000	0.000	0.000	0.000
39	A	62	PHE	0	0.006	0.006	13.175	0.068	0.068	0.000	0.000	0.000	0.000
40	A	63	SER	0	-0.011	-0.030	10.037	0.084	0.084	0.000	0.000	0.000	0.000
41	A	64	ALA	0	0.000	0.011	8.588	0.313	0.313	0.000	0.000	0.000	0.000
42	A	65	LEU	0	-0.028	0.001	8.627	0.221	0.221	0.000	0.000	0.000	0.000
43	A	66	ALA	0	-0.014	-0.014	9.598	0.110	0.110	0.000	0.000	0.000	0.000
44	A	67	ALA	0	-0.020	-0.015	4.342	0.117	0.169	-0.001	-0.006	-0.045	0.000
45	A	68	ASN	0	-0.028	-0.004	4.841	0.840	0.978	-0.001	-0.003	-0.133	0.000
46	A	69	ASP	-1	-0.766	-0.866	5.981	0.966	0.966	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.955	0.956	7.464	-0.510	-0.510	0.000	0.000	0.000	0.000
48	A	71	ALA	0	0.026	0.019	10.385	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.009	0.009	9.789	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	73	PHE	0	-0.001	-0.012	11.411	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	74	ASP	-1	-0.819	-0.868	13.268	0.236	0.236	0.000	0.000	0.000	0.000
52	A	75	ASN	0	0.006	0.011	15.030	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	76	ILE	0	-0.011	0.000	13.004	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	77	LEU	0	-0.038	-0.004	16.895	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.891	-0.953	19.121	0.164	0.164	0.000	0.000	0.000	0.000
56	A	79	TRP	0	-0.017	-0.008	20.195	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	80	THR	0	0.006	-0.034	20.095	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	81	GLN	0	0.009	-0.003	22.777	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	82	ASN	0	0.001	0.000	24.501	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	83	ASN	0	-0.075	-0.021	24.440	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	84	LEU	0	-0.032	-0.005	24.109	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.007	0.015	27.565	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	86	GLN	0	-0.058	-0.020	29.171	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	87	GLY	0	0.068	0.034	28.877	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	88	SER	0	-0.050	-0.029	28.153	0.006	0.006	0.000	0.000	0.000	0.000
66	A	89	LEU	0	0.063	0.015	23.375	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	90	LYS	1	0.900	0.961	27.754	-0.131	-0.131	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.962	-0.976	30.191	0.093	0.093	0.000	0.000	0.000	0.000
69	A	92	ARG	1	0.844	0.925	31.272	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	93	LEU	0	-0.020	-0.009	29.579	0.009	0.009	0.000	0.000	0.000	0.000
71	A	94	PRO	0	-0.044	-0.013	25.525	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.001	0.000	28.268	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	96	TRP	0	-0.034	-0.041	27.669	0.018	0.018	0.000	0.000	0.000	0.000
74	A	97	LEU	0	0.006	0.028	27.183	0.016	0.016	0.000	0.000	0.000	0.000
75	A	98	TRP	0	0.063	0.023	26.234	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.042	0.004	27.554	0.013	0.013	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.898	0.975	29.178	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	101	LYS	1	0.895	0.948	31.698	-0.096	-0.096	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.908	-0.966	35.360	0.072	0.072	0.000	0.000	0.000	0.000
80	A	103	ASN	0	0.017	0.014	37.786	0.000	0.000	0.000	0.000	0.000	0.000
81	A	104	SER	0	-0.092	-0.052	34.917	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.966	0.992	33.888	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	106	TRP	0	0.009	0.010	27.363	0.006	0.006	0.000	0.000	0.000	0.000
84	A	107	GLU	-1	-0.899	-0.955	31.209	0.087	0.087	0.000	0.000	0.000	0.000
85	A	108	VAL	0	0.020	0.006	30.385	0.007	0.007	0.000	0.000	0.000	0.000
86	A	109	LEU	0	-0.100	-0.053	30.838	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.807	-0.900	32.477	0.118	0.118	0.000	0.000	0.000	0.000
88	A	111	SER	0	-0.014	-0.011	32.303	0.009	0.009	0.000	0.000	0.000	0.000
89	A	112	ASN	0	0.010	0.005	33.749	0.002	0.002	0.000	0.000	0.000	0.000
90	A	113	SER	0	-0.023	-0.012	30.425	0.003	0.003	0.000	0.000	0.000	0.000
91	A	114	ALA	0	0.045	0.024	27.662	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	115	SER	0	-0.046	-0.044	27.589	0.018	0.018	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.749	-0.887	25.034	0.249	0.249	0.000	0.000	0.000	0.000
94	A	117	GLY	0	0.038	0.011	22.970	0.025	0.025	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.805	-0.872	23.212	0.210	0.210	0.000	0.000	0.000	0.000
96	A	119	VAL	0	-0.031	-0.024	24.528	0.007	0.007	0.000	0.000	0.000	0.000
97	A	120	TRP	0	0.047	0.020	17.652	0.027	0.027	0.000	0.000	0.000	0.000
98	A	121	MET	0	-0.026	0.004	19.849	0.027	0.027	0.000	0.000	0.000	0.000
99	A	122	ALA	0	-0.001	-0.003	20.890	0.009	0.009	0.000	0.000	0.000	0.000
100	A	123	TRP	0	0.005	-0.010	16.031	0.014	0.014	0.000	0.000	0.000	0.000
101	A	124	SER	0	-0.003	-0.011	16.431	0.033	0.033	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.034	-0.005	17.498	0.021	0.021	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.038	-0.017	19.806	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	127	GLU	-1	-0.687	-0.793	17.152	0.328	0.328	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.024	0.022	15.769	0.013	0.013	0.000	0.000	0.000	0.000
106	A	129	GLY	0	-0.030	-0.006	16.706	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.810	0.879	18.032	-0.335	-0.335	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.061	-0.035	14.031	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	132	TRP	0	-0.046	-0.032	10.162	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	133	LYS	1	0.880	0.953	16.120	-0.218	-0.218	0.000	0.000	0.000	0.000
111	A	134	GLU	-1	-0.863	-0.911	19.180	0.136	0.136	0.000	0.000	0.000	0.000
112	A	135	GLN	0	0.001	-0.027	20.922	0.016	0.016	0.000	0.000	0.000	0.000
113	A	136	ARG	1	0.996	0.993	20.681	-0.183	-0.183	0.000	0.000	0.000	0.000
114	A	137	TYR	0	-0.066	-0.094	16.754	0.003	0.003	0.000	0.000	0.000	0.000
115	A	138	THR	0	0.053	0.025	21.580	0.012	0.012	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.880	-0.925	23.975	0.131	0.131	0.000	0.000	0.000	0.000
117	A	140	ILE	0	-0.059	-0.033	22.952	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	141	GLY	0	0.048	0.020	23.816	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	142	SER	0	-0.003	-0.003	24.576	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	143	ALA	0	-0.031	-0.018	27.925	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	144	LEU	0	0.023	0.019	24.417	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.025	0.012	26.799	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	146	LYS	1	0.907	0.943	28.869	-0.140	-0.140	0.000	0.000	0.000	0.000
124	A	147	ARG	1	0.829	0.915	31.522	-0.131	-0.131	0.000	0.000	0.000	0.000
125	A	148	ILE	0	0.030	0.022	27.218	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	149	ALA	0	-0.049	-0.025	31.852	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	150	ARG	1	0.904	0.948	34.380	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.848	-0.927	34.860	0.113	0.113	0.000	0.000	0.000	0.000
129	A	152	GLH	0	-0.040	-0.048	30.183	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	153	VAL	0	-0.042	-0.004	33.987	0.005	0.005	0.000	0.000	0.000	0.000
131	A	154	VAL	0	0.031	0.020	36.556	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	155	THR	0	-0.020	-0.016	40.224	0.003	0.003	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.001	0.018	41.309	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	157	PRO	0	0.021	0.015	43.973	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	158	GLY	0	0.011	-0.004	46.590	0.001	0.001	0.000	0.000	0.000	0.000
136	A	159	LEU	0	-0.035	-0.014	40.561	0.001	0.001	0.000	0.000	0.000	0.000
137	A	160	GLY	0	0.015	0.006	42.061	0.001	0.001	0.000	0.000	0.000	0.000
138	A	161	SER	0	-0.016	-0.013	37.847	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	162	MET	0	0.013	0.018	36.814	0.004	0.004	0.000	0.000	0.000	0.000
140	A	163	LEU	0	-0.002	0.003	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	164	LEU	0	0.000	-0.002	34.319	0.000	0.000	0.000	0.000	0.000	0.000
142	A	165	PRO	0	-0.024	-0.004	32.133	0.009	0.009	0.000	0.000	0.000	0.000
143	A	166	GLY	0	0.079	0.040	31.813	0.010	0.010	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.918	0.966	33.720	-0.133	-0.133	0.000	0.000	0.000	0.000
145	A	168	VAL	0	-0.027	-0.001	36.001	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	169	GLY	0	0.030	0.010	37.780	0.005	0.005	0.000	0.000	0.000	0.000
147	A	170	PHE	0	-0.025	-0.008	34.659	0.000	0.000	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.023	-0.024	39.479	0.001	0.001	0.000	0.000	0.000	0.000
149	A	172	GLU	-1	-0.924	-0.949	42.408	0.076	0.076	0.000	0.000	0.000	0.000
150	A	173	ASP	-1	-0.875	-0.938	46.103	0.066	0.066	0.000	0.000	0.000	0.000
151	A	174	ASN	0	-0.114	-0.059	48.574	0.000	0.000	0.000	0.000	0.000	0.000
152	A	175	SER	0	0.026	0.011	45.854	0.001	0.001	0.000	0.000	0.000	0.000
153	A	176	TRP	0	0.049	0.028	40.801	0.000	0.000	0.000	0.000	0.000	0.000
154	A	177	ARG	1	0.929	0.968	37.417	-0.115	-0.115	0.000	0.000	0.000	0.000
155	A	178	PHE	0	0.028	-0.006	35.497	0.003	0.003	0.000	0.000	0.000	0.000
156	A	179	ASN	0	0.080	0.042	30.559	0.002	0.002	0.000	0.000	0.000	0.000
157	A	180	PRO	0	0.008	0.001	31.297	0.009	0.009	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.026	-0.013	26.861	0.012	0.012	0.000	0.000	0.000	0.000
159	A	182	TYR	0	-0.006	-0.004	26.366	0.014	0.014	0.000	0.000	0.000	0.000
160	A	183	LEU	0	0.011	0.016	26.329	0.014	0.014	0.000	0.000	0.000	0.000
161	A	184	PRO	0	0.013	0.016	22.521	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.039	0.001	25.301	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	186	THR	0	0.010	0.013	21.139	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	187	LEU	0	0.048	0.027	20.536	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	188	ALA	0	0.000	0.003	24.256	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	189	GLN	0	-0.008	-0.001	26.174	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	190	TYR	0	-0.051	-0.027	21.759	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	191	PHE	0	0.023	-0.010	24.464	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	192	THR	0	-0.055	-0.034	28.083	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	193	ARG	1	0.782	0.913	24.576	-0.213	-0.213	0.000	0.000	0.000	0.000
171	A	194	PHE	0	-0.049	-0.031	26.262	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	195	GLY	0	0.018	0.029	31.789	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.027	-0.003	34.482	0.006	0.006	0.000	0.000	0.000	0.000
174	A	197	PRO	0	0.037	0.003	34.607	0.000	0.000	0.000	0.000	0.000	0.000
175	A	198	TRP	0	0.071	0.008	30.082	0.003	0.003	0.000	0.000	0.000	0.000
176	A	199	THR	0	-0.051	-0.014	33.302	0.003	0.003	0.000	0.000	0.000	0.000
177	A	200	THR	0	0.018	0.002	35.264	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	201	LEU	0	0.013	0.010	32.837	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.892	0.970	30.849	-0.127	-0.127	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.888	-0.949	32.946	0.115	0.115	0.000	0.000	0.000	0.000
181	A	204	THR	0	-0.022	-0.029	36.227	0.001	0.001	0.000	0.000	0.000	0.000
182	A	205	ASN	0	0.037	0.013	29.464	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	206	GLN	0	-0.023	-0.017	33.129	0.007	0.007	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.809	0.888	34.603	-0.092	-0.092	0.000	0.000	0.000	0.000
185	A	208	LEU	0	0.010	0.021	33.314	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	209	LEU	0	-0.020	-0.002	29.663	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	210	LEU	0	-0.019	-0.006	34.321	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.824	-0.891	37.054	0.086	0.086	0.000	0.000	0.000	0.000
189	A	212	THR	0	-0.026	-0.021	36.908	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.051	0.025	36.318	0.001	0.001	0.000	0.000	0.000	0.000
191	A	214	PRO	0	-0.038	-0.009	38.434	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	215	LYS	1	0.928	0.956	40.677	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.008	0.001	37.446	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	217	PHE	0	-0.025	-0.017	34.296	0.006	0.006	0.000	0.000	0.000	0.000
195	A	218	SER	0	0.026	0.003	32.170	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.021	0.005	33.926	0.003	0.003	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.751	-0.854	32.002	0.158	0.158	0.000	0.000	0.000	0.000
198	A	221	TRP	0	-0.011	-0.010	32.547	0.002	0.002	0.000	0.000	0.000	0.000
199	A	222	VAL	0	-0.013	-0.013	35.913	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	223	ARG	1	0.906	0.957	38.846	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.022	-0.007	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	GLU	-1	-0.776	-0.896	43.694	0.071	0.071	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.940	0.970	47.284	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.924	-0.949	49.285	0.059	0.059	0.000	0.000	0.000	0.000
205	A	228	LYS	1	0.831	0.903	50.063	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	229	GLY	0	0.028	0.028	46.968	0.000	0.000	0.000	0.000	0.000	0.000
207	A	230	TRP	0	-0.015	-0.026	38.988	0.002	0.002	0.000	0.000	0.000	0.000
208	A	231	GLN	0	-0.075	-0.039	43.878	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	232	LEU	0	-0.001	0.000	41.382	0.003	0.003	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.930	0.964	44.327	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	234	ALA	0	0.048	0.019	44.322	0.003	0.003	0.000	0.000	0.000	0.000
212	A	235	GLU	-1	-0.876	-0.943	42.335	0.086	0.086	0.000	0.000	0.000	0.000
213	A	236	LYS	1	0.965	0.987	39.967	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	237	THR	0	0.046	0.004	37.351	0.002	0.002	0.000	0.000	0.000	0.000
215	A	238	LEU	0	-0.040	0.016	37.380	0.007	0.007	0.000	0.000	0.000	0.000
216	A	239	ILE	0	0.004	-0.018	35.525	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	240	SER	0	0.044	0.048	31.893	0.007	0.007	0.000	0.000	0.000	0.000
218	A	241	SER	0	-0.106	-0.089	31.688	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	242	TYR	0	-0.055	-0.085	27.264	0.012	0.012	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.839	-0.889	27.047	0.196	0.196	0.000	0.000	0.000	0.000
221	A	244	ALA	0	0.008	-0.017	27.581	0.015	0.015	0.000	0.000	0.000	0.000
222	A	245	ILE	0	-0.048	-0.004	24.967	0.004	0.004	0.000	0.000	0.000	0.000
223	A	246	ARG	1	0.864	0.914	22.696	-0.254	-0.254	0.000	0.000	0.000	0.000
224	A	247	VAL	0	-0.023	0.015	24.721	0.009	0.009	0.000	0.000	0.000	0.000
225	A	248	TYR	0	-0.006	-0.027	26.752	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	249	MET	0	0.002	0.031	19.873	0.006	0.006	0.000	0.000	0.000	0.000
227	A	250	TRP	0	-0.019	-0.028	19.299	0.017	0.017	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.001	-0.015	23.538	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	252	GLY	0	0.013	0.000	23.460	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	253	MET	0	-0.066	-0.015	17.142	0.006	0.006	0.000	0.000	0.000	0.000
231	A	254	MET	0	-0.056	-0.001	20.821	0.009	0.009	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.021	0.010	22.528	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.820	-0.909	23.440	0.145	0.145	0.000	0.000	0.000	0.000
234	A	257	SER	0	-0.066	-0.031	25.748	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	258	ASP	-1	-0.873	-0.931	27.239	0.142	0.142	0.000	0.000	0.000	0.000
236	A	259	PRO	0	0.043	0.015	28.940	0.000	0.000	0.000	0.000	0.000	0.000
237	A	260	GLN	0	0.005	-0.016	30.816	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	261	LYS	1	0.849	0.934	23.741	-0.189	-0.189	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.054	0.033	29.743	0.000	0.000	0.000	0.000	0.000	0.000
240	A	263	ARG	1	0.902	0.963	32.222	-0.107	-0.107	0.000	0.000	0.000	0.000
241	A	264	MET	0	-0.019	-0.016	30.716	0.000	0.000	0.000	0.000	0.000	0.000
242	A	265	LEU	0	0.001	-0.003	27.607	0.000	0.000	0.000	0.000	0.000	0.000
243	A	266	ASN	0	-0.034	-0.019	31.610	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	267	ARG	1	0.815	0.919	35.058	-0.101	-0.101	0.000	0.000	0.000	0.000
245	A	268	PHE	0	0.021	-0.001	31.146	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	269	LYS	1	1.014	1.015	33.243	-0.090	-0.090	0.000	0.000	0.000	0.000
247	A	270	PRO	0	-0.003	-0.007	34.536	0.000	0.000	0.000	0.000	0.000	0.000
248	A	271	MET	0	0.053	0.048	30.355	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.015	0.004	30.594	0.003	0.003	0.000	0.000	0.000	0.000
250	A	273	THR	0	-0.042	-0.015	31.568	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	274	PHE	0	-0.005	-0.005	33.031	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	275	THR	0	0.031	0.002	27.861	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	276	GLU	-1	-0.983	-0.996	30.805	0.100	0.100	0.000	0.000	0.000	0.000
254	A	277	LYS	1	0.870	0.939	31.876	-0.080	-0.080	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.040	-0.024	33.834	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	279	GLY	0	0.046	0.041	30.223	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	TYR	0	-0.079	-0.049	28.437	0.008	0.008	0.000	0.000	0.000	0.000
258	A	281	PRO	0	0.050	0.048	26.688	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	282	PRO	0	0.001	0.003	29.889	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.906	-0.919	31.267	0.139	0.139	0.000	0.000	0.000	0.000
261	A	284	LYS	1	0.961	0.971	32.369	-0.108	-0.108	0.000	0.000	0.000	0.000
262	A	285	VAL	0	-0.016	-0.004	34.575	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	286	ASP	-1	-0.859	-0.927	37.089	0.089	0.089	0.000	0.000	0.000	0.000
264	A	287	VAL	0	0.021	0.018	37.135	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	288	ALA	0	-0.010	0.003	39.808	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	289	THR	0	-0.068	-0.044	43.085	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	290	GLY	0	-0.015	-0.006	40.207	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	291	LYS	1	0.917	0.979	40.387	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	292	ALA	0	0.031	0.019	36.790	0.004	0.004	0.000	0.000	0.000	0.000
270	A	293	GLN	0	-0.039	-0.036	37.275	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	294	GLY	0	0.060	0.031	35.267	0.006	0.006	0.000	0.000	0.000	0.000
272	A	295	LYS	1	0.939	0.974	28.955	-0.123	-0.123	0.000	0.000	0.000	0.000
273	A	296	GLY	0	0.041	0.024	28.773	0.001	0.001	0.000	0.000	0.000	0.000
274	A	297	PRO	0	0.023	0.023	24.892	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	298	VAL	0	0.047	0.016	20.317	0.000	0.000	0.000	0.000	0.000	0.000
276	A	299	GLY	0	0.065	0.024	20.558	0.014	0.014	0.000	0.000	0.000	0.000
277	A	300	PHE	0	-0.015	-0.015	21.597	0.009	0.009	0.000	0.000	0.000	0.000
278	A	301	SER	0	-0.014	-0.013	22.861	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	302	ALA	0	0.026	0.019	18.248	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	303	ALA	0	0.020	-0.002	20.085	0.012	0.012	0.000	0.000	0.000	0.000
281	A	304	MET	0	-0.055	-0.024	22.082	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	305	LEU	0	-0.037	0.003	17.520	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	306	PRO	0	-0.015	0.006	18.866	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	307	PHE	0	-0.039	-0.015	21.168	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	308	LEU	0	-0.030	-0.011	24.816	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	309	GLN	0	-0.002	-0.013	24.820	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	310	ASN	0	0.004	0.018	27.118	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	311	ARG	1	1.012	0.999	21.036	-0.078	-0.078	0.000	0.000	0.000	0.000
289	A	312	ASP	-1	-0.851	-0.927	25.124	0.077	0.077	0.000	0.000	0.000	0.000
290	A	313	ALA	0	-0.017	-0.009	26.626	0.006	0.006	0.000	0.000	0.000	0.000
291	A	314	GLN	0	0.007	-0.021	21.510	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	315	ALA	0	-0.038	-0.020	22.016	0.017	0.017	0.000	0.000	0.000	0.000
293	A	316	VAL	0	0.027	0.023	22.796	0.006	0.006	0.000	0.000	0.000	0.000
294	A	317	GLN	0	-0.001	-0.004	23.118	0.020	0.020	0.000	0.000	0.000	0.000
295	A	318	ARG	1	0.789	0.864	17.093	-0.173	-0.173	0.000	0.000	0.000	0.000
296	A	319	GLN	0	0.015	0.013	19.109	0.013	0.013	0.000	0.000	0.000	0.000
297	A	320	ARG	1	0.803	0.898	21.140	-0.168	-0.168	0.000	0.000	0.000	0.000
298	A	321	VAL	0	0.003	-0.011	16.618	0.007	0.007	0.000	0.000	0.000	0.000
299	A	322	ALA	0	-0.050	-0.023	16.506	0.026	0.026	0.000	0.000	0.000	0.000
300	A	323	ASP	-1	-0.881	-0.945	17.522	0.141	0.141	0.000	0.000	0.000	0.000
301	A	324	ASN	0	-0.160	-0.078	20.152	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	325	PHE	0	0.000	0.002	12.234	0.019	0.019	0.000	0.000	0.000	0.000
303	A	326	PRO	0	-0.055	-0.017	15.934	-0.027	-0.027	0.000	0.000	0.000	0.000
304	A	327	GLY	0	0.048	0.024	15.947	0.039	0.039	0.000	0.000	0.000	0.000
305	A	328	SER	0	0.035	0.018	16.734	0.032	0.032	0.000	0.000	0.000	0.000
306	A	329	ASP	-1	-0.928	-0.956	17.837	0.179	0.179	0.000	0.000	0.000	0.000
307	A	330	ALA	0	-0.020	-0.023	19.541	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	331	TYR	0	0.068	0.041	18.021	0.043	0.043	0.000	0.000	0.000	0.000
309	A	332	TYR	0	0.003	-0.007	19.213	0.035	0.035	0.000	0.000	0.000	0.000
310	A	333	ASN	0	0.029	-0.006	20.553	0.014	0.014	0.000	0.000	0.000	0.000
311	A	334	TYR	0	0.030	0.019	10.504	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	335	VAL	0	0.016	0.020	15.697	0.071	0.071	0.000	0.000	0.000	0.000
313	A	336	LEU	0	-0.047	-0.020	16.612	0.033	0.033	0.000	0.000	0.000	0.000
314	A	337	THR	0	-0.009	-0.023	14.330	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.008	0.004	10.242	0.028	0.028	0.000	0.000	0.000	0.000
316	A	339	PHE	0	0.006	0.004	13.011	0.044	0.044	0.000	0.000	0.000	0.000
317	A	340	GLY	0	0.050	0.011	15.446	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	341	GLN	0	0.007	-0.014	12.324	0.064	0.064	0.000	0.000	0.000	0.000
319	A	342	GLY	0	0.026	0.013	11.394	0.003	0.003	0.000	0.000	0.000	0.000
320	A	343	TRP	0	0.008	0.008	12.154	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	344	ASP	-1	-0.782	-0.868	14.704	0.205	0.205	0.000	0.000	0.000	0.000
322	A	345	GLN	0	-0.035	-0.005	9.714	0.050	0.050	0.000	0.000	0.000	0.000
323	A	346	HIS	0	-0.093	-0.044	10.270	-0.045	-0.045	0.000	0.000	0.000	0.000
324	A	347	ARG	1	0.911	0.960	5.002	-0.440	-0.440	0.000	0.000	0.000	0.000
325	A	348	PHE	0	0.029	0.010	9.388	0.171	0.171	0.000	0.000	0.000	0.000
326	A	349	ARG	1	0.845	0.935	12.124	-0.450	-0.450	0.000	0.000	0.000	0.000
327	A	350	PHE	0	0.025	0.012	15.621	0.030	0.030	0.000	0.000	0.000	0.000
328	A	351	SER	0	0.053	0.024	18.820	-0.036	-0.036	0.000	0.000	0.000	0.000
329	A	352	THR	0	-0.002	-0.012	21.149	0.002	0.002	0.000	0.000	0.000	0.000
330	A	353	LYS	1	0.945	0.967	23.992	-0.154	-0.154	0.000	0.000	0.000	0.000
331	A	354	GLY	0	0.043	0.012	22.765	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	355	GLU	-1	-0.932	-0.962	19.808	0.243	0.243	0.000	0.000	0.000	0.000
333	A	356	LEU	0	0.005	-0.001	12.442	-0.008	-0.008	0.000	0.000	0.000	0.000
334	A	357	LEU	0	-0.055	-0.033	15.382	-0.039	-0.039	0.000	0.000	0.000	0.000
335	A	358	PRO	0	-0.019	-0.002	10.548	0.016	0.016	0.000	0.000	0.000	0.000
336	A	359	ASP	-1	-0.879	-0.925	7.919	0.266	0.266	0.000	0.000	0.000	0.000
337	A	360	TRP	0	-0.052	-0.027	6.088	0.241	0.241	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:24:THR)