FMO DATABASE

FMODB ID: 52QRZ

Calculation Name: 4PK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PK9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8LPW4

Base Structure: X-ray

Registration Date: 2023-06-26

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5827481.997027
FMO2-HF: Nuclear repulsion	5688524.049176
FMO2-HF: Total energy	-138957.947851
FMO2-MP2: Total energy	-139363.4161

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:GLN)

Summations of interaction energy for fragment #1(A:24:GLN)

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.
-20.347	-15.157	11.426	-6.608	-10.01	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	26	GLY	0	0.048	0.023	1.945	-11.476	-11.344	7.082	-3.342	-3.873	0.024
4	A	27	GLU	-1	-0.847	-0.916	2.094	-15.619	-12.434	4.132	-2.699	-4.618	-0.028
5	A	28	MET	0	-0.056	0.008	3.826	0.159	0.547	0.004	-0.082	-0.310	0.000
6	A	29	VAL	0	-0.005	0.022	6.395	0.311	0.311	0.000	0.000	0.000	0.000
7	A	30	THR	0	-0.034	-0.030	9.992	0.139	0.139	0.000	0.000	0.000	0.000
8	A	31	VAL	0	-0.038	-0.025	12.548	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	32	LEU	0	0.035	0.024	16.248	0.083	0.083	0.000	0.000	0.000	0.000
10	A	33	SER	0	-0.038	-0.010	19.525	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.009	0.010	22.899	0.035	0.035	0.000	0.000	0.000	0.000
12	A	35	ASP	-1	-0.754	-0.854	26.454	0.238	0.238	0.000	0.000	0.000	0.000
13	A	36	GLY	0	0.000	0.000	29.232	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	37	GLY	0	0.027	0.012	32.741	0.010	0.010	0.000	0.000	0.000	0.000
15	A	38	GLY	0	0.002	0.009	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	39	ILE	0	0.038	0.018	36.585	0.013	0.013	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.832	0.917	35.769	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.020	0.011	32.751	0.017	0.017	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.007	-0.002	32.340	0.018	0.018	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.002	0.030	30.841	0.019	0.019	0.000	0.000	0.000	0.000
21	A	44	PRO	0	-0.024	-0.014	27.960	0.025	0.025	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.013	0.006	27.776	0.030	0.030	0.000	0.000	0.000	0.000
23	A	46	THR	0	0.028	0.002	28.874	0.018	0.018	0.000	0.000	0.000	0.000
24	A	47	ILE	0	-0.053	-0.021	24.714	0.028	0.028	0.000	0.000	0.000	0.000
25	A	48	LEU	0	-0.008	-0.020	22.870	0.053	0.053	0.000	0.000	0.000	0.000
26	A	49	GLU	-1	-0.927	-0.959	24.681	0.348	0.348	0.000	0.000	0.000	0.000
27	A	50	PHE	0	-0.002	-0.005	23.065	0.026	0.026	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.022	-0.009	18.450	0.040	0.040	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.767	-0.901	20.984	0.492	0.492	0.000	0.000	0.000	0.000
30	A	53	GLY	0	0.032	0.035	22.457	0.009	0.009	0.000	0.000	0.000	0.000
31	A	54	GLN	0	-0.021	-0.030	20.418	0.059	0.059	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.042	-0.016	16.147	0.081	0.081	0.000	0.000	0.000	0.000
33	A	56	GLN	0	-0.072	-0.033	19.105	0.004	0.004	0.000	0.000	0.000	0.000
34	A	57	GLU	-1	-0.896	-0.940	21.847	0.550	0.550	0.000	0.000	0.000	0.000
35	A	58	MET	0	-0.040	-0.021	15.418	0.018	0.018	0.000	0.000	0.000	0.000
36	A	59	ASP	-1	-0.812	-0.872	15.393	1.216	1.216	0.000	0.000	0.000	0.000
37	A	60	ASN	0	-0.105	-0.046	18.058	-0.110	-0.110	0.000	0.000	0.000	0.000
38	A	61	ASN	0	0.011	0.006	20.455	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.058	0.023	22.713	0.024	0.024	0.000	0.000	0.000	0.000
40	A	63	ASP	-1	-0.850	-0.903	24.702	0.280	0.280	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.010	0.013	19.633	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	65	ARG	1	0.856	0.922	20.648	-0.373	-0.373	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.041	0.005	19.425	0.065	0.065	0.000	0.000	0.000	0.000
44	A	67	ALA	0	0.011	-0.004	18.312	0.060	0.060	0.000	0.000	0.000	0.000
45	A	68	ASP	-1	-0.817	-0.866	17.430	0.432	0.432	0.000	0.000	0.000	0.000
46	A	69	TYR	0	-0.096	-0.075	13.602	0.088	0.088	0.000	0.000	0.000	0.000
47	A	70	PHE	0	0.003	0.007	13.199	0.174	0.174	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.751	-0.837	11.427	0.377	0.377	0.000	0.000	0.000	0.000
49	A	72	VAL	0	-0.051	-0.032	14.711	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	73	ILE	0	0.034	0.018	17.844	0.079	0.079	0.000	0.000	0.000	0.000
51	A	74	GLY	0	-0.006	-0.004	20.954	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.017	0.002	23.670	0.034	0.034	0.000	0.000	0.000	0.000
53	A	76	THR	0	-0.026	-0.017	27.160	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	77	SER	0	-0.012	-0.016	30.795	0.018	0.018	0.000	0.000	0.000	0.000
55	A	78	THR	0	-0.033	-0.044	33.060	0.000	0.000	0.000	0.000	0.000	0.000
56	A	79	GLY	0	0.085	0.048	29.609	0.011	0.011	0.000	0.000	0.000	0.000
57	A	80	GLY	0	-0.034	-0.006	28.437	0.015	0.015	0.000	0.000	0.000	0.000
58	A	81	LEU	0	0.007	-0.005	29.887	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	82	LEU	0	-0.009	0.005	27.396	0.000	0.000	0.000	0.000	0.000	0.000
60	A	83	THR	0	0.015	-0.010	24.629	0.016	0.016	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.024	0.023	26.305	0.004	0.004	0.000	0.000	0.000	0.000
62	A	85	MET	0	-0.026	0.006	28.647	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	86	ILE	0	-0.010	0.003	23.494	0.005	0.005	0.000	0.000	0.000	0.000
64	A	87	SER	0	-0.016	-0.031	23.629	0.035	0.035	0.000	0.000	0.000	0.000
65	A	88	THR	0	-0.041	-0.031	24.907	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	89	PRO	0	-0.032	0.000	26.942	0.019	0.019	0.000	0.000	0.000	0.000
67	A	90	ASN	0	0.029	0.002	28.285	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.934	-0.978	30.716	0.094	0.094	0.000	0.000	0.000	0.000
69	A	92	ASN	0	-0.081	-0.040	29.887	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	93	ASN	0	-0.053	-0.034	25.404	0.012	0.012	0.000	0.000	0.000	0.000
71	A	94	ARG	1	0.763	0.847	21.502	-0.324	-0.324	0.000	0.000	0.000	0.000
72	A	95	PRO	0	0.024	-0.005	23.717	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	96	PHE	0	-0.025	0.003	26.567	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.007	0.014	28.958	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.022	-0.015	26.864	0.023	0.023	0.000	0.000	0.000	0.000
76	A	99	ALA	0	0.013	-0.014	25.571	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.954	0.978	27.628	-0.312	-0.312	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.856	-0.930	30.421	0.243	0.243	0.000	0.000	0.000	0.000
79	A	102	ILE	0	-0.063	-0.025	29.352	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	103	VAL	0	0.057	0.027	32.195	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	104	PRO	0	0.015	0.005	34.428	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	105	PHE	0	0.014	0.020	35.368	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	106	TYR	0	0.018	-0.012	32.445	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	107	PHE	0	0.041	0.010	38.302	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	108	GLU	-1	-0.926	-0.950	39.383	0.150	0.150	0.000	0.000	0.000	0.000
86	A	109	HIS	0	-0.023	-0.002	39.386	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	110	GLY	0	0.035	0.027	41.252	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	111	PRO	0	-0.002	-0.018	42.015	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	112	GLN	0	-0.090	-0.044	44.901	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	113	ILE	0	-0.052	-0.028	39.708	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	114	PHE	0	-0.014	-0.016	40.104	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	115	ASN	0	0.034	0.032	45.845	0.000	0.000	0.000	0.000	0.000	0.000
93	A	116	PRO	0	-0.065	-0.049	49.379	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	117	SER	0	-0.031	-0.014	51.567	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.024	-0.008	53.109	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	119	GLN	0	-0.035	-0.007	55.104	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.005	-0.007	56.576	0.001	0.001	0.000	0.000	0.000	0.000
98	A	121	LEU	0	-0.039	-0.024	56.865	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	GLY	0	0.009	-0.002	52.936	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	123	PRO	0	-0.040	-0.003	48.144	0.001	0.001	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.852	0.917	48.074	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	125	TYR	0	0.011	-0.017	45.760	0.000	0.000	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.824	-0.926	48.026	0.068	0.068	0.000	0.000	0.000	0.000
104	A	127	GLY	0	0.027	0.020	44.886	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	128	LYS	1	0.852	0.927	44.687	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	129	TYR	0	0.044	-0.004	43.077	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.010	0.014	38.659	0.004	0.004	0.000	0.000	0.000	0.000
108	A	131	MET	0	-0.001	0.008	40.691	0.004	0.004	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.012	-0.016	41.502	0.000	0.000	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.018	0.016	39.421	0.000	0.000	0.000	0.000	0.000	0.000
111	A	134	LEU	0	0.021	0.008	35.429	0.006	0.006	0.000	0.000	0.000	0.000
112	A	135	GLN	0	-0.034	-0.029	37.507	0.001	0.001	0.000	0.000	0.000	0.000
113	A	136	GLU	-1	-0.933	-0.949	39.552	0.108	0.108	0.000	0.000	0.000	0.000
114	A	137	LYS	1	0.817	0.903	35.314	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.004	0.008	32.517	0.005	0.005	0.000	0.000	0.000	0.000
116	A	139	GLY	0	0.044	0.046	34.926	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	140	GLU	-1	-0.862	-0.942	37.057	0.039	0.039	0.000	0.000	0.000	0.000
118	A	141	THR	0	-0.023	-0.010	31.906	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.828	0.895	32.153	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	143	VAL	0	0.067	0.036	27.219	0.004	0.004	0.000	0.000	0.000	0.000
121	A	144	HIS	0	-0.096	-0.078	26.962	0.006	0.006	0.000	0.000	0.000	0.000
122	A	145	GLN	0	-0.019	-0.010	26.276	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.006	0.021	24.646	0.017	0.017	0.000	0.000	0.000	0.000
124	A	147	LEU	0	0.012	0.017	21.670	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	148	THR	0	0.002	0.003	18.245	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	149	GLU	-1	-0.786	-0.881	18.422	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	150	VAL	0	-0.018	-0.002	20.160	0.052	0.052	0.000	0.000	0.000	0.000
128	A	151	VAL	0	-0.016	-0.014	21.868	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	152	ILE	0	0.039	0.039	24.634	0.021	0.021	0.000	0.000	0.000	0.000
130	A	153	SER	0	0.004	0.013	28.236	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	154	SER	0	0.051	0.014	30.604	0.006	0.006	0.000	0.000	0.000	0.000
132	A	155	PHE	0	0.014	-0.001	34.318	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.697	-0.841	37.112	0.020	0.020	0.000	0.000	0.000	0.000
134	A	157	ILE	0	-0.035	-0.033	39.825	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.810	0.899	43.075	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	159	THR	0	-0.102	-0.065	40.242	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	160	ASN	0	-0.058	-0.031	41.318	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	LYS	1	0.947	0.982	36.279	0.014	0.014	0.000	0.000	0.000	0.000
139	A	162	PRO	0	0.034	0.014	32.608	0.005	0.005	0.000	0.000	0.000	0.000
140	A	163	VAL	0	-0.039	-0.006	33.334	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	164	ILE	0	-0.050	-0.013	27.026	0.015	0.015	0.000	0.000	0.000	0.000
142	A	165	PHE	0	0.003	0.011	29.118	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.023	-0.024	23.396	0.010	0.010	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.861	0.918	20.756	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	168	SER	0	-0.049	-0.040	21.083	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	169	ASN	0	-0.045	-0.033	23.174	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	170	LEU	0	0.031	0.027	26.606	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.046	-0.016	25.836	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	172	ASN	0	-0.153	-0.085	27.875	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	173	SER	0	0.015	-0.002	30.391	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	174	PRO	0	-0.002	0.003	32.006	0.011	0.011	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.800	-0.887	33.082	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.006	-0.010	30.586	0.010	0.010	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.788	-0.864	31.122	0.016	0.016	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.000	0.004	32.446	0.002	0.002	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.854	0.924	33.316	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	180	MET	0	0.038	0.026	28.806	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	181	TYR	0	0.010	0.004	33.420	0.008	0.008	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.788	-0.880	36.633	0.052	0.052	0.000	0.000	0.000	0.000
160	A	183	ILE	0	-0.027	0.002	30.896	0.002	0.002	0.000	0.000	0.000	0.000
161	A	184	SER	0	-0.013	-0.028	33.070	0.010	0.010	0.000	0.000	0.000	0.000
162	A	185	TYR	0	-0.019	-0.029	34.348	0.007	0.007	0.000	0.000	0.000	0.000
163	A	186	SER	0	-0.013	-0.035	36.164	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	187	THR	0	-0.070	-0.046	32.103	0.005	0.005	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.003	0.010	34.677	0.007	0.007	0.000	0.000	0.000	0.000
166	A	189	ALA	0	0.027	0.039	37.140	0.000	0.000	0.000	0.000	0.000	0.000
167	A	190	ALA	0	0.012	-0.006	39.772	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	191	PRO	0	0.067	0.025	41.193	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	192	THR	0	-0.087	-0.043	44.290	0.005	0.005	0.000	0.000	0.000	0.000
170	A	193	TYR	0	-0.020	-0.010	42.444	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.014	0.005	41.242	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	PRO	0	-0.039	-0.015	45.281	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	196	PRO	0	0.006	0.007	43.208	0.004	0.004	0.000	0.000	0.000	0.000
174	A	197	HIS	0	-0.054	-0.025	39.742	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	198	TYR	0	-0.037	-0.022	43.059	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	PHE	0	-0.021	-0.005	37.066	0.002	0.002	0.000	0.000	0.000	0.000
177	A	200	VAL	0	0.004	0.001	41.874	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	201	THR	0	-0.076	-0.028	36.766	0.003	0.003	0.000	0.000	0.000	0.000
179	A	202	ASN	0	-0.025	-0.026	38.983	0.003	0.003	0.000	0.000	0.000	0.000
180	A	203	THR	0	0.035	0.016	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	204	SER	0	0.000	-0.014	35.585	0.002	0.002	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.124	-0.069	37.900	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	206	GLY	0	-0.005	0.001	41.309	0.001	0.001	0.000	0.000	0.000	0.000
184	A	207	ASP	-1	-0.866	-0.900	43.140	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.940	-0.975	42.735	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	209	TYR	0	-0.041	-0.024	37.977	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.799	-0.883	41.786	0.007	0.007	0.000	0.000	0.000	0.000
188	A	211	PHE	0	-0.009	-0.004	35.752	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	212	ASN	0	-0.044	-0.039	40.748	0.004	0.004	0.000	0.000	0.000	0.000
190	A	213	LEU	0	-0.039	-0.003	36.453	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	VAL	0	-0.014	-0.013	39.292	0.003	0.003	0.000	0.000	0.000	0.000
192	A	215	ASP	-1	-0.732	-0.858	35.606	0.122	0.122	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.025	0.014	32.912	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	217	ALA	0	-0.011	-0.015	33.435	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	218	VAL	0	-0.036	-0.016	35.157	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.035	-0.006	33.009	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	220	THR	0	-0.087	-0.047	32.737	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	221	VAL	0	-0.039	-0.011	28.596	0.008	0.008	0.000	0.000	0.000	0.000
199	A	222	ALA	0	0.064	0.035	29.782	0.007	0.007	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.738	-0.866	25.198	0.289	0.289	0.000	0.000	0.000	0.000
201	A	224	PRO	0	0.006	0.018	25.667	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.036	0.022	21.135	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	226	LEU	0	0.023	0.004	20.869	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	227	LEU	0	0.012	0.019	21.674	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	228	SER	0	0.034	-0.005	20.654	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.038	0.014	16.638	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	230	SER	0	-0.064	-0.014	17.863	-0.076	-0.076	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.004	0.001	20.256	-0.056	-0.056	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.048	0.032	15.403	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	233	THR	0	-0.004	-0.011	15.995	-0.101	-0.101	0.000	0.000	0.000	0.000
211	A	234	ARG	1	0.891	0.945	17.027	0.116	0.116	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.072	0.041	16.413	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.028	0.032	13.556	-0.070	-0.070	0.000	0.000	0.000	0.000
214	A	237	GLN	0	-0.120	-0.068	14.883	-0.184	-0.184	0.000	0.000	0.000	0.000
215	A	238	LYS	1	0.878	0.929	17.418	0.303	0.303	0.000	0.000	0.000	0.000
216	A	239	ASP	-1	-0.816	-0.902	14.254	-0.429	-0.429	0.000	0.000	0.000	0.000
217	A	240	PRO	0	-0.023	-0.024	12.120	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	241	ALA	0	0.002	0.002	9.872	-0.264	-0.264	0.000	0.000	0.000	0.000
219	A	242	PHE	0	0.041	0.017	9.838	0.100	0.100	0.000	0.000	0.000	0.000
220	A	243	ALA	0	-0.046	-0.023	10.437	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	244	SER	0	-0.030	-0.023	6.461	0.143	0.143	0.000	0.000	0.000	0.000
222	A	245	ILE	0	0.007	0.009	8.114	0.003	0.003	0.000	0.000	0.000	0.000
223	A	246	ARG	1	0.855	0.920	10.666	1.059	1.059	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.059	-0.045	12.346	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.008	0.013	14.469	0.023	0.023	0.000	0.000	0.000	0.000
226	A	249	ASN	0	0.015	0.027	7.600	0.352	0.352	0.000	0.000	0.000	0.000
227	A	250	TYR	0	0.040	-0.024	9.266	-0.078	-0.078	0.000	0.000	0.000	0.000
228	A	251	LYS	1	0.857	0.919	7.517	-0.379	-0.379	0.000	0.000	0.000	0.000
229	A	252	LYS	1	0.783	0.880	2.975	4.598	5.025	0.027	-0.099	-0.356	0.000
230	A	253	MET	0	-0.021	0.006	6.599	-0.139	-0.139	0.000	0.000	0.000	0.000
231	A	254	LEU	0	-0.007	0.006	9.890	0.286	0.286	0.000	0.000	0.000	0.000
232	A	255	LEU	0	-0.037	-0.013	11.873	-0.131	-0.131	0.000	0.000	0.000	0.000
233	A	256	LEU	0	0.003	0.016	15.633	0.032	0.032	0.000	0.000	0.000	0.000
234	A	257	SER	0	0.005	-0.004	18.712	-0.065	-0.065	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.003	0.006	22.055	0.017	0.017	0.000	0.000	0.000	0.000
236	A	259	GLY	0	0.067	0.022	25.287	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	260	THR	0	-0.064	-0.047	28.716	0.010	0.010	0.000	0.000	0.000	0.000
238	A	261	GLY	0	0.056	0.028	31.842	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	262	THR	0	-0.075	-0.044	32.754	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	263	THR	0	0.040	0.004	35.365	0.005	0.005	0.000	0.000	0.000	0.000
241	A	264	SER	0	-0.063	-0.046	38.176	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.856	-0.926	40.147	0.152	0.152	0.000	0.000	0.000	0.000
243	A	266	PHE	0	-0.030	-0.043	43.238	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	267	ASP	-1	-0.923	-0.958	46.548	0.119	0.119	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.824	0.921	43.625	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	269	THR	0	-0.047	-0.012	43.435	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	270	TYR	0	0.025	0.012	45.263	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	271	THR	0	-0.069	-0.062	47.456	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.049	0.000	49.594	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	273	LYS	1	0.918	0.955	50.874	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	274	GLU	-1	-0.812	-0.885	51.896	0.085	0.085	0.000	0.000	0.000	0.000
252	A	275	ALA	0	0.054	0.024	50.339	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	276	ALA	0	-0.035	-0.011	52.347	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	277	THR	0	-0.042	-0.020	55.022	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	278	TRP	0	-0.038	0.006	47.925	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	279	THR	0	0.047	0.013	54.263	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	280	ALA	0	0.036	0.003	51.992	0.003	0.003	0.000	0.000	0.000	0.000
258	A	281	VAL	0	0.033	0.024	51.115	0.002	0.002	0.000	0.000	0.000	0.000
259	A	282	HIS	1	0.902	0.954	49.919	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	283	TRP	0	0.035	0.022	46.637	0.006	0.006	0.000	0.000	0.000	0.000
261	A	284	MET	0	0.006	0.010	44.737	0.003	0.003	0.000	0.000	0.000	0.000
262	A	285	LEU	0	-0.011	-0.010	46.077	0.004	0.004	0.000	0.000	0.000	0.000
263	A	286	VAL	0	-0.017	-0.013	44.572	0.006	0.006	0.000	0.000	0.000	0.000
264	A	287	ILE	0	-0.003	-0.004	42.325	0.006	0.006	0.000	0.000	0.000	0.000
265	A	288	GLN	0	0.032	0.015	40.211	0.002	0.002	0.000	0.000	0.000	0.000
266	A	289	LYS	1	0.916	0.955	38.738	-0.116	-0.116	0.000	0.000	0.000	0.000
267	A	290	MET	0	-0.057	-0.022	38.246	0.006	0.006	0.000	0.000	0.000	0.000
268	A	291	THR	0	0.007	-0.007	36.849	0.002	0.002	0.000	0.000	0.000	0.000
269	A	292	ASP	-1	-0.869	-0.939	34.388	0.140	0.140	0.000	0.000	0.000	0.000
270	A	293	ALA	0	0.001	0.000	33.165	0.013	0.013	0.000	0.000	0.000	0.000
271	A	294	ALA	0	-0.019	-0.013	32.991	0.010	0.010	0.000	0.000	0.000	0.000
272	A	295	SER	0	-0.028	-0.023	30.745	0.010	0.010	0.000	0.000	0.000	0.000
273	A	296	SER	0	0.058	0.032	28.781	0.016	0.016	0.000	0.000	0.000	0.000
274	A	297	TYR	0	-0.008	-0.006	28.030	0.020	0.020	0.000	0.000	0.000	0.000
275	A	298	MET	0	-0.029	-0.010	28.302	0.009	0.009	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.041	-0.015	24.029	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.784	-0.869	23.597	0.360	0.360	0.000	0.000	0.000	0.000
278	A	301	TYR	0	0.002	0.014	23.468	0.015	0.015	0.000	0.000	0.000	0.000
279	A	302	TYR	0	-0.011	-0.010	23.566	0.000	0.000	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.012	0.011	18.697	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	304	SER	0	0.025	0.005	19.020	0.046	0.046	0.000	0.000	0.000	0.000
282	A	305	THR	0	-0.082	-0.043	20.253	0.016	0.016	0.000	0.000	0.000	0.000
283	A	306	ALA	0	-0.023	-0.015	17.658	0.000	0.000	0.000	0.000	0.000	0.000
284	A	307	PHE	0	0.019	-0.003	12.200	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	308	GLN	0	-0.044	-0.024	15.181	0.083	0.083	0.000	0.000	0.000	0.000
286	A	309	ALA	0	-0.021	-0.001	17.497	0.006	0.006	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.008	0.004	12.325	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	311	ASP	-1	-0.872	-0.906	12.432	0.576	0.576	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.037	-0.030	10.892	0.181	0.181	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.925	0.951	12.844	-0.512	-0.512	0.000	0.000	0.000	0.000
291	A	314	ASN	0	0.016	-0.004	13.857	-0.124	-0.124	0.000	0.000	0.000	0.000
292	A	315	ASN	0	-0.057	-0.019	8.469	0.194	0.194	0.000	0.000	0.000	0.000
293	A	316	TYR	0	-0.079	-0.074	12.680	-0.040	-0.040	0.000	0.000	0.000	0.000
294	A	317	LEU	0	-0.004	0.004	16.192	0.001	0.001	0.000	0.000	0.000	0.000
295	A	318	ARG	1	0.831	0.886	19.160	-0.334	-0.334	0.000	0.000	0.000	0.000
296	A	319	VAL	0	-0.012	-0.005	22.561	0.009	0.009	0.000	0.000	0.000	0.000
297	A	320	GLN	0	0.041	0.010	25.076	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	321	GLU	-1	-0.723	-0.830	28.461	0.279	0.279	0.000	0.000	0.000	0.000
299	A	322	ASN	0	-0.002	-0.014	32.023	0.001	0.001	0.000	0.000	0.000	0.000
300	A	323	ALA	0	-0.076	-0.043	33.832	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	324	LEU	0	-0.007	0.028	35.607	0.000	0.000	0.000	0.000	0.000	0.000
302	A	325	THR	0	0.025	0.019	38.721	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	326	GLY	0	0.029	0.013	42.533	0.001	0.001	0.000	0.000	0.000	0.000
304	A	327	THR	0	-0.019	-0.028	44.680	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	328	THR	0	0.019	0.018	39.260	0.002	0.002	0.000	0.000	0.000	0.000
306	A	329	THR	0	0.019	-0.011	39.992	0.007	0.007	0.000	0.000	0.000	0.000
307	A	330	GLU	-1	-0.886	-0.901	40.753	0.129	0.129	0.000	0.000	0.000	0.000
308	A	331	MET	0	-0.007	0.003	38.015	0.004	0.004	0.000	0.000	0.000	0.000
309	A	332	ASP	-1	-0.757	-0.834	40.841	0.115	0.115	0.000	0.000	0.000	0.000
310	A	333	ASP	-1	-0.818	-0.879	43.705	0.129	0.129	0.000	0.000	0.000	0.000
311	A	334	ALA	0	0.023	0.010	43.383	0.009	0.009	0.000	0.000	0.000	0.000
312	A	335	SER	0	-0.051	-0.046	44.454	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	336	GLU	-1	-0.868	-0.950	45.107	0.157	0.157	0.000	0.000	0.000	0.000
314	A	337	ALA	0	0.047	0.023	44.384	0.008	0.008	0.000	0.000	0.000	0.000
315	A	338	ASN	0	0.009	0.005	42.420	0.012	0.012	0.000	0.000	0.000	0.000
316	A	339	MET	0	-0.031	0.010	40.713	0.010	0.010	0.000	0.000	0.000	0.000
317	A	340	GLU	-1	-0.908	-0.961	39.720	0.180	0.180	0.000	0.000	0.000	0.000
318	A	341	LEU	0	-0.046	-0.020	40.009	0.012	0.012	0.000	0.000	0.000	0.000
319	A	342	LEU	0	-0.003	-0.007	37.315	0.013	0.013	0.000	0.000	0.000	0.000
320	A	343	VAL	0	0.017	0.016	35.103	0.016	0.016	0.000	0.000	0.000	0.000
321	A	344	GLN	0	0.009	0.018	35.253	0.015	0.015	0.000	0.000	0.000	0.000
322	A	345	VAL	0	-0.024	-0.019	35.286	0.013	0.013	0.000	0.000	0.000	0.000
323	A	346	GLY	0	0.038	0.026	32.183	0.016	0.016	0.000	0.000	0.000	0.000
324	A	347	GLU	-1	-0.929	-0.977	31.327	0.308	0.308	0.000	0.000	0.000	0.000
325	A	348	ASN	0	-0.094	-0.069	32.307	0.021	0.021	0.000	0.000	0.000	0.000
326	A	349	LEU	0	-0.028	0.000	28.732	0.014	0.014	0.000	0.000	0.000	0.000
327	A	350	LEU	0	-0.003	-0.004	25.826	0.030	0.030	0.000	0.000	0.000	0.000
328	A	351	LYS	1	0.840	0.896	27.967	-0.377	-0.377	0.000	0.000	0.000	0.000
329	A	352	LYS	1	0.823	0.911	29.999	-0.296	-0.296	0.000	0.000	0.000	0.000
330	A	353	PRO	0	-0.012	-0.011	27.384	0.033	0.033	0.000	0.000	0.000	0.000
331	A	354	VAL	0	-0.028	-0.016	22.022	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	355	SER	0	-0.071	-0.047	25.022	0.002	0.002	0.000	0.000	0.000	0.000
333	A	356	GLU	-1	-0.916	-0.957	26.837	0.263	0.263	0.000	0.000	0.000	0.000
334	A	357	ASP	-1	-0.968	-0.969	27.427	0.389	0.389	0.000	0.000	0.000	0.000
335	A	358	ASN	0	-0.014	-0.012	21.863	0.009	0.009	0.000	0.000	0.000	0.000
336	A	359	PRO	0	-0.017	-0.014	25.709	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	360	GLU	-1	-0.858	-0.904	19.884	0.900	0.900	0.000	0.000	0.000	0.000
338	A	361	THR	0	0.003	-0.030	24.581	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	362	TYR	0	0.039	-0.006	23.483	0.066	0.066	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.790	-0.855	23.324	0.558	0.558	0.000	0.000	0.000	0.000
341	A	364	GLU	-1	-0.881	-0.904	21.974	0.665	0.665	0.000	0.000	0.000	0.000
342	A	365	ALA	0	0.032	0.019	19.305	0.117	0.117	0.000	0.000	0.000	0.000
343	A	366	LEU	0	-0.004	-0.009	18.508	0.117	0.117	0.000	0.000	0.000	0.000
344	A	367	LYS	1	0.862	0.933	18.864	-0.562	-0.562	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.781	0.885	14.614	-1.072	-1.072	0.000	0.000	0.000	0.000
346	A	369	PHE	0	0.010	-0.009	14.444	0.282	0.282	0.000	0.000	0.000	0.000
347	A	370	ALA	0	0.048	0.020	14.368	0.143	0.143	0.000	0.000	0.000	0.000
348	A	371	LYS	1	0.828	0.894	10.933	-2.312	-2.312	0.000	0.000	0.000	0.000
349	A	372	LEU	0	-0.022	-0.007	9.110	0.358	0.358	0.000	0.000	0.000	0.000
350	A	373	LEU	0	0.017	0.013	9.583	0.471	0.471	0.000	0.000	0.000	0.000
351	A	374	SER	0	0.008	-0.010	11.169	0.107	0.107	0.000	0.000	0.000	0.000
352	A	375	ASP	-1	-0.833	-0.911	7.516	2.944	2.944	0.000	0.000	0.000	0.000
353	A	376	ARG	1	0.731	0.832	6.319	-0.586	-0.586	0.000	0.000	0.000	0.000
354	A	377	LYS	1	0.885	0.956	7.407	-1.032	-1.032	0.000	0.000	0.000	0.000
355	A	378	LYS	1	0.843	0.915	9.744	-1.643	-1.643	0.000	0.000	0.000	0.000
356	A	379	LEU	0	-0.047	-0.021	2.978	-1.272	-0.214	0.181	-0.386	-0.853	0.004
357	A	380	ARG	1	0.832	0.908	6.537	-1.442	-1.442	0.000	0.000	0.000	0.000
358	A	381	ALA	0	-0.015	0.015	8.240	-0.484	-0.484	0.000	0.000	0.000	0.000
359	A	382	ASN	0	-0.115	-0.048	7.713	-0.621	-0.621	0.000	0.000	0.000	0.000

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