FMO DATABASE

FMODB ID: K9NK3

Calculation Name: 1QWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QWK

Chain ID: A

ChEMBL ID:

UniProt ID: P91020

Base Structure: X-ray

Registration Date: 2023-09-20

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4658941.35956
FMO2-HF: Nuclear repulsion	4538325.738256
FMO2-HF: Total energy	-120615.621304
FMO2-MP2: Total energy	-120972.205204

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-6.694	-1.511	4.364	-3.09	-6.457	1.7347234759768E-18

Interaction energy analysis for fragmet #1(A:5:THR)

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 : -0.012

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	7	SER	0	-0.012	-0.022	2.880	-3.705	-0.628	0.408	-1.480	-2.005	-0.009
4	A	8	ILE	0	-0.006	0.006	4.582	0.822	0.902	-0.001	-0.015	-0.064	0.000
5	A	9	LYS	1	0.829	0.908	8.192	1.260	1.260	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.013	-0.009	10.410	0.268	0.268	0.000	0.000	0.000	0.000
7	A	11	SER	0	0.034	0.004	12.796	0.006	0.006	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.034	-0.021	14.686	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	13	GLY	0	-0.020	-0.012	13.397	0.024	0.024	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.000	0.017	10.080	-0.220	-0.220	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.822	-0.897	5.739	-2.149	-2.149	0.000	0.000	0.000	0.000
12	A	16	MET	0	-0.017	-0.014	6.542	-0.187	-0.187	0.000	0.000	0.000	0.000
13	A	17	PRO	0	-0.011	0.001	2.301	-0.580	-0.316	1.513	-0.384	-1.393	-0.001
14	A	18	VAL	0	0.003	-0.001	3.687	0.901	1.002	0.007	0.033	-0.142	0.000
15	A	19	ILE	0	-0.003	0.011	5.359	0.442	0.442	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.003	0.002	6.032	-0.121	-0.121	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.031	-0.019	8.487	0.128	0.128	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.026	0.019	11.440	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.028	-0.053	14.647	0.064	0.064	0.000	0.000	0.000	0.000
20	A	24	TRP	0	0.036	0.011	17.218	0.031	0.031	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.038	-0.011	19.911	0.026	0.026	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.003	0.003	19.048	0.019	0.019	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.007	-0.022	21.427	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.058	-0.001	22.502	0.007	0.007	0.000	0.000	0.000	0.000
25	A	29	ALA	0	0.023	0.010	22.543	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.845	-0.887	21.822	0.007	0.007	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.009	-0.016	17.074	0.023	0.023	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.035	0.040	17.439	0.006	0.006	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.011	-0.002	17.589	0.020	0.020	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.006	0.020	16.263	0.052	0.052	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.044	0.010	12.472	0.051	0.051	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.790	0.874	12.455	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.053	-0.035	13.425	0.105	0.105	0.000	0.000	0.000	0.000
34	A	38	ALA	0	0.003	-0.002	10.212	0.124	0.124	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.009	0.007	8.352	0.228	0.228	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.812	0.900	8.876	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.045	-0.011	10.425	0.119	0.119	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.023	0.021	6.576	0.228	0.228	0.000	0.000	0.000	0.000
39	A	43	TYR	0	-0.073	-0.045	4.446	0.553	0.675	-0.001	-0.007	-0.114	0.000
40	A	44	ARG	1	0.872	0.920	2.318	-2.980	-1.691	2.441	-1.222	-2.508	0.010
41	A	45	LEU	0	0.022	0.033	4.405	-0.883	-0.809	-0.001	-0.006	-0.067	0.000
42	A	46	ILE	0	-0.031	-0.010	6.651	0.335	0.335	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.786	-0.871	10.387	-0.555	-0.555	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.008	0.004	13.075	0.096	0.096	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.005	-0.016	16.535	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	50	SER	0	0.015	0.016	19.812	0.028	0.028	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.019	-0.016	22.840	0.021	0.021	0.000	0.000	0.000	0.000
48	A	52	TYR	0	-0.027	-0.015	17.970	0.018	0.018	0.000	0.000	0.000	0.000
49	A	53	GLN	0	-0.041	0.002	23.350	0.018	0.018	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.009	-0.019	19.684	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.736	-0.855	19.109	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.894	-0.943	19.659	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.023	-0.003	21.256	0.007	0.007	0.000	0.000	0.000	0.000
54	A	58	ILE	0	0.002	-0.004	14.803	0.017	0.017	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.049	0.034	16.529	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.059	-0.025	18.338	0.006	0.006	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.018	-0.010	16.246	0.022	0.022	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.004	-0.010	12.623	0.033	0.033	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.837	0.912	14.982	0.096	0.096	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.817	-0.902	17.672	0.045	0.045	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.026	-0.018	11.837	0.053	0.053	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.051	-0.019	12.522	0.034	0.034	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.863	-0.915	14.751	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.858	-0.904	16.168	0.229	0.229	0.000	0.000	0.000	0.000
65	A	69	GLY	0	-0.042	-0.010	14.546	0.048	0.048	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.069	-0.031	10.411	0.081	0.081	0.000	0.000	0.000	0.000
67	A	71	VAL	0	-0.001	-0.002	7.071	0.192	0.192	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.939	0.965	8.662	0.123	0.123	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.877	0.917	8.788	0.887	0.887	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.900	-0.947	9.074	-1.291	-1.291	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.909	-0.946	4.751	-0.609	-0.531	-0.001	0.000	-0.076	0.000
72	A	76	LEU	0	-0.060	-0.027	4.469	-0.982	-0.884	-0.001	-0.009	-0.088	0.000
73	A	77	PHE	0	0.038	0.010	5.531	0.014	0.014	0.000	0.000	0.000	0.000
74	A	78	ILE	0	-0.028	-0.033	7.262	0.267	0.267	0.000	0.000	0.000	0.000
75	A	79	THR	0	0.040	0.010	10.767	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	80	THR	0	0.003	0.003	12.945	0.090	0.090	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.793	0.871	16.466	0.369	0.369	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.008	0.030	19.793	0.026	0.026	0.000	0.000	0.000	0.000
79	A	83	TRP	0	0.029	-0.018	23.384	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	84	THR	0	0.042	-0.006	26.090	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	85	HIS	0	0.067	0.049	28.147	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.860	-0.925	25.571	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.039	-0.020	25.618	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.013	0.016	29.076	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.028	-0.001	31.959	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.017	-0.006	32.584	0.009	0.009	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.904	0.965	31.070	0.158	0.158	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.024	0.037	24.071	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.823	-0.891	25.978	-0.272	-0.272	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.011	-0.009	26.334	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.057	0.026	26.352	0.003	0.003	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.009	0.003	19.437	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.853	0.889	22.382	0.259	0.259	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.807	-0.878	24.442	-0.184	-0.184	0.000	0.000	0.000	0.000
95	A	99	SER	0	-0.036	-0.054	20.219	0.012	0.012	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.058	-0.017	18.278	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.852	0.916	20.760	0.186	0.186	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.830	0.921	22.059	0.224	0.224	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.028	-0.027	15.991	0.011	0.011	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.048	-0.014	18.035	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.053	-0.018	14.080	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.905	-0.957	17.768	-0.311	-0.311	0.000	0.000	0.000	0.000
103	A	107	TYR	0	-0.088	-0.064	12.428	0.070	0.070	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.001	0.005	14.128	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.780	-0.877	10.092	-1.318	-1.318	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.039	-0.014	12.047	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.047	0.012	13.815	0.055	0.055	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.023	-0.010	15.685	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.045	0.032	19.216	0.028	0.028	0.000	0.000	0.000	0.000
110	A	114	HIS	0	-0.031	-0.031	21.751	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.008	0.013	22.866	0.014	0.014	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.036	-0.008	26.017	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.021	0.007	28.227	0.006	0.006	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.004	0.009	30.907	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	119	PHE	0	0.021	-0.001	32.414	0.011	0.011	0.000	0.000	0.000	0.000
116	A	120	ASN	0	0.052	0.026	34.110	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.911	-0.972	34.464	-0.133	-0.133	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.886	-0.911	34.497	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.103	-0.035	31.579	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.038	-0.027	36.118	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.980	-0.993	38.805	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	126	HIS	0	-0.053	-0.027	37.238	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.007	-0.001	35.498	0.003	0.003	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.016	-0.014	35.881	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	129	SER	0	-0.019	-0.014	33.546	0.003	0.003	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.005	0.012	33.716	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.050	0.006	29.057	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.815	-0.881	29.607	-0.206	-0.206	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.887	-0.963	31.054	-0.191	-0.191	0.000	0.000	0.000	0.000
130	A	134	VAL	0	-0.065	-0.024	26.957	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	135	TRP	0	-0.010	-0.015	20.749	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	136	ARG	1	0.961	0.986	26.582	0.197	0.197	0.000	0.000	0.000	0.000
133	A	137	GLN	0	-0.032	-0.020	27.789	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.054	0.017	20.974	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.744	-0.838	23.197	-0.362	-0.362	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.001	0.000	24.750	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	141	VAL	0	0.029	0.009	21.742	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	TYR	0	-0.023	0.001	17.451	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.799	0.875	21.375	0.304	0.304	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.053	-0.011	24.019	0.007	0.007	0.000	0.000	0.000	0.000
141	A	145	GLY	0	-0.020	-0.005	20.243	0.010	0.010	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.026	-0.008	19.429	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.008	-0.004	16.746	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.892	0.968	12.732	0.953	0.953	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.045	0.016	13.667	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.023	-0.007	15.618	0.027	0.027	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.030	-0.011	17.967	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.018	0.006	18.914	0.032	0.032	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.030	-0.023	19.480	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.005	0.000	21.193	0.034	0.034	0.000	0.000	0.000	0.000
151	A	155	TRP	0	0.030	0.028	23.696	0.013	0.013	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.000	-0.009	25.025	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.038	-0.012	26.116	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.866	-0.913	27.470	-0.181	-0.181	0.000	0.000	0.000	0.000
155	A	159	GLN	0	-0.030	-0.032	28.257	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.005	-0.003	22.370	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.018	-0.026	26.232	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.702	0.804	28.632	0.183	0.183	0.000	0.000	0.000	0.000
159	A	163	ALA	0	-0.002	0.006	26.336	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.020	-0.020	23.165	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.018	-0.007	27.170	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.070	-0.021	29.484	0.012	0.012	0.000	0.000	0.000	0.000
163	A	167	GLY	0	-0.025	-0.001	29.299	0.008	0.008	0.000	0.000	0.000	0.000
164	A	168	LEU	0	-0.106	-0.042	27.535	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.043	-0.047	21.316	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	170	PRO	0	-0.002	-0.003	20.775	0.010	0.010	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.020	0.019	19.641	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	172	HIS	0	0.031	0.025	15.310	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	173	ASN	0	-0.025	-0.035	13.271	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.021	0.030	16.012	0.075	0.075	0.000	0.000	0.000	0.000
171	A	175	GLN	0	-0.005	-0.011	14.661	0.036	0.036	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.021	-0.004	17.508	0.042	0.042	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.731	-0.829	18.986	-0.140	-0.140	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.014	-0.004	18.110	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	HIS	1	0.818	0.884	19.125	0.093	0.093	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.050	0.025	21.145	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.104	-0.091	23.450	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.018	-0.012	24.205	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.046	0.038	22.970	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.004	-0.015	22.236	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	185	HIS	0	-0.015	-0.028	23.191	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.853	-0.913	24.585	-0.192	-0.192	0.000	0.000	0.000	0.000
183	A	187	HIS	1	0.920	0.956	20.888	0.277	0.277	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.034	0.012	18.987	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.843	-0.916	21.009	-0.227	-0.227	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.018	-0.013	23.533	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	191	CYS	0	-0.021	-0.015	19.113	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.888	0.955	17.525	0.314	0.314	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.835	0.915	20.358	0.203	0.203	0.000	0.000	0.000	0.000
190	A	194	HIS	0	-0.067	-0.024	22.605	0.021	0.021	0.000	0.000	0.000	0.000
191	A	195	ASN	0	-0.074	-0.030	18.552	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.014	0.003	17.670	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.008	-0.002	12.516	0.001	0.001	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.044	-0.001	14.270	0.054	0.054	0.000	0.000	0.000	0.000
195	A	199	THR	0	0.010	0.013	11.991	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	200	SER	0	-0.026	-0.003	13.957	0.065	0.065	0.000	0.000	0.000	0.000
197	A	201	TYR	0	0.028	-0.016	15.012	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.023	-0.029	17.428	0.021	0.021	0.000	0.000	0.000	0.000
199	A	203	THR	0	0.030	0.006	15.260	0.019	0.019	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.058	-0.029	17.422	0.020	0.020	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.001	0.021	20.153	0.017	0.017	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.018	-0.002	23.428	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	PRO	0	-0.003	-0.028	26.142	0.011	0.011	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.095	0.059	26.612	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.822	0.929	27.453	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.033	0.037	30.278	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.030	-0.028	29.664	0.011	0.011	0.000	0.000	0.000	0.000
208	A	212	PHE	0	0.064	0.038	33.955	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.059	-0.039	35.799	0.008	0.008	0.000	0.000	0.000	0.000
210	A	214	LEU	0	0.034	0.032	38.156	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	215	PRO	0	0.051	0.014	40.457	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.013	-0.008	41.762	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.028	0.019	38.274	0.002	0.002	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.062	-0.034	37.272	0.005	0.005	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.929	0.962	31.543	-0.079	-0.079	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.000	0.003	36.666	0.003	0.003	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.901	-0.942	35.943	0.080	0.080	0.000	0.000	0.000	0.000
218	A	222	TRP	0	-0.023	-0.022	31.020	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	223	ALA	0	0.029	0.008	34.459	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.008	-0.004	32.026	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	ALA	0	-0.004	0.008	31.268	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.015	0.001	31.313	0.003	0.003	0.000	0.000	0.000	0.000
223	A	227	SER	0	0.003	-0.007	27.426	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.684	-0.825	24.249	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.015	-0.022	21.876	0.013	0.013	0.000	0.000	0.000	0.000
226	A	230	GLN	0	-0.092	-0.049	25.484	0.019	0.019	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.754	-0.837	27.544	0.011	0.011	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.012	-0.006	28.911	0.007	0.007	0.000	0.000	0.000	0.000
229	A	233	ASN	0	0.029	0.000	28.426	0.016	0.016	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.005	0.006	23.500	0.011	0.011	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.032	-0.017	25.513	0.021	0.021	0.000	0.000	0.000	0.000
232	A	236	ALA	0	-0.003	0.010	27.731	0.014	0.014	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.010	0.002	22.558	0.014	0.014	0.000	0.000	0.000	0.000
234	A	238	ALA	0	-0.029	-0.005	22.977	0.023	0.023	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.945	-0.968	24.044	0.148	0.148	0.000	0.000	0.000	0.000
236	A	240	LYS	1	0.916	0.965	25.633	-0.128	-0.128	0.000	0.000	0.000	0.000
237	A	241	THR	0	-0.076	-0.062	20.645	0.018	0.018	0.000	0.000	0.000	0.000
238	A	242	HIS	0	-0.025	0.002	21.398	0.037	0.037	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.800	0.892	15.177	-0.465	-0.465	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.034	-0.049	19.732	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.063	0.008	20.626	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ALA	0	-0.018	-0.008	18.683	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	247	GLN	0	0.026	0.005	15.656	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.028	0.026	16.679	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.024	-0.012	18.845	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.035	-0.020	13.643	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	251	ARG	1	0.794	0.875	11.109	-0.266	-0.266	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.033	-0.038	15.333	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.015	-0.013	15.231	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.008	-0.003	9.393	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.727	-0.827	13.076	-0.044	-0.044	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.817	0.926	15.662	0.171	0.171	0.000	0.000	0.000	0.000
253	A	257	GLY	0	-0.067	-0.039	14.043	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.107	-0.035	13.378	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.039	0.029	9.139	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.032	-0.031	9.794	0.134	0.134	0.000	0.000	0.000	0.000
257	A	261	LEU	0	0.022	0.007	10.434	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	262	PRO	0	-0.025	0.004	11.495	0.038	0.038	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.914	0.941	14.346	0.047	0.047	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.084	-0.048	16.158	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	ILE	0	0.084	0.040	16.512	0.007	0.007	0.000	0.000	0.000	0.000
262	A	266	GLN	0	-0.008	0.004	18.694	0.017	0.017	0.000	0.000	0.000	0.000
263	A	267	GLU	-1	-0.781	-0.879	17.508	0.328	0.328	0.000	0.000	0.000	0.000
264	A	268	ASN	0	0.002	-0.018	16.961	0.066	0.066	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.916	0.957	17.764	-0.084	-0.084	0.000	0.000	0.000	0.000
266	A	270	ILE	0	0.009	0.028	12.487	0.013	0.013	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.893	0.938	12.754	-0.392	-0.392	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.871	-0.906	13.530	0.292	0.292	0.000	0.000	0.000	0.000
269	A	273	ASN	0	-0.010	-0.022	13.406	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	274	PHE	0	0.062	0.040	5.138	-0.125	-0.125	0.000	0.000	0.000	0.000
271	A	275	GLU	-1	-0.944	-0.953	9.961	1.204	1.204	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.025	-0.015	10.629	-0.110	-0.110	0.000	0.000	0.000	0.000
273	A	277	PHE	0	-0.019	-0.021	7.315	-0.127	-0.127	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.837	-0.880	10.371	0.719	0.719	0.000	0.000	0.000	0.000
275	A	279	PHE	0	-0.029	-0.021	13.414	-0.089	-0.089	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.009	-0.012	14.179	0.023	0.023	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.063	-0.027	16.318	0.006	0.006	0.000	0.000	0.000	0.000
278	A	282	THR	0	-0.021	-0.035	19.358	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.898	-0.969	21.904	-0.058	-0.058	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.968	-0.974	23.893	0.042	0.042	0.000	0.000	0.000	0.000
281	A	285	ASP	-1	-0.824	-0.889	22.726	0.093	0.093	0.000	0.000	0.000	0.000
282	A	286	ILE	0	-0.016	-0.018	19.424	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	287	ALA	0	-0.010	-0.007	23.550	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.784	0.885	27.140	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.008	-0.009	22.320	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.774	-0.854	23.953	-0.099	-0.099	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.836	-0.882	27.587	0.009	0.009	0.000	0.000	0.000	0.000
288	A	292	SER	0	-0.042	-0.023	30.023	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.831	0.907	30.165	0.042	0.042	0.000	0.000	0.000	0.000
290	A	294	ASN	0	-0.021	0.008	30.160	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	295	SER	0	0.001	-0.020	28.968	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.046	-0.028	28.970	0.004	0.004	0.000	0.000	0.000	0.000
293	A	297	ARG	1	0.792	0.890	26.348	0.151	0.151	0.000	0.000	0.000	0.000
294	A	298	LEU	0	-0.018	-0.026	25.364	0.010	0.010	0.000	0.000	0.000	0.000
295	A	299	PHE	0	-0.057	-0.034	24.141	0.007	0.007	0.000	0.000	0.000	0.000
296	A	300	LEU	0	0.050	0.016	27.520	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	301	GLN	0	0.026	0.019	25.073	0.004	0.004	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.882	-0.948	29.936	-0.102	-0.102	0.000	0.000	0.000	0.000
299	A	303	PHE	0	0.044	0.041	28.545	0.004	0.004	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.045	-0.023	28.958	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	305	THR	0	-0.015	-0.029	33.868	0.000	0.000	0.000	0.000	0.000	0.000
302	A	306	GLY	0	-0.029	-0.007	36.981	0.003	0.003	0.000	0.000	0.000	0.000
303	A	307	HIS	0	-0.009	0.009	34.740	0.001	0.001	0.000	0.000	0.000	0.000
304	A	308	PRO	0	-0.028	-0.027	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.736	-0.837	32.104	-0.182	-0.182	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.745	-0.845	31.904	-0.145	-0.145	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.018	0.009	28.618	0.003	0.003	0.000	0.000	0.000	0.000
308	A	312	PHE	0	-0.036	-0.021	26.170	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.040	0.032	32.094	0.011	0.011	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.040	-0.028	35.176	0.008	0.008	0.000	0.000	0.000	0.000
311	A	315	GLU	-1	-0.848	-0.882	31.302	-0.125	-0.125	0.000	0.000	0.000	0.000
312	A	316	ARG	1	0.712	0.838	32.044	0.129	0.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)