FMO DATABASE

FMODB ID: K9ZK3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5807901.155076
FMO2-HF: Nuclear repulsion	5668944.866446
FMO2-HF: Total energy	-138956.28863
FMO2-MP2: Total energy	-139361.688795

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.
-10.193	-5.693	7.572	-4.109	-7.962	-0.045

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 : -0.037 / q_NPA : -0.022

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	0.050	0.029	2.068	-3.937	-2.200	2.545	-1.634	-2.648	-0.010
4	A	27	GLU	-1	-0.896	-0.952	2.140	-15.386	-13.376	5.025	-2.345	-4.690	-0.035
5	A	28	MET	0	-0.049	0.003	4.116	0.910	1.237	0.002	-0.066	-0.262	0.000
6	A	29	VAL	0	-0.004	0.017	6.673	0.287	0.287	0.000	0.000	0.000	0.000
7	A	30	THR	0	-0.043	-0.026	10.282	0.158	0.158	0.000	0.000	0.000	0.000
8	A	31	VAL	0	-0.017	-0.015	12.682	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	32	LEU	0	0.039	0.029	16.388	0.081	0.081	0.000	0.000	0.000	0.000
10	A	33	SER	0	-0.005	-0.004	19.493	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	34	ILE	0	-0.035	-0.010	22.599	0.041	0.041	0.000	0.000	0.000	0.000
12	A	35	ASP	-1	-0.747	-0.877	26.105	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	36	GLY	0	0.007	0.021	28.854	0.004	0.004	0.000	0.000	0.000	0.000
14	A	37	GLY	0	0.003	-0.006	32.467	0.011	0.011	0.000	0.000	0.000	0.000
15	A	38	GLY	0	-0.020	-0.007	35.401	0.008	0.008	0.000	0.000	0.000	0.000
16	A	39	ILE	0	0.060	0.011	36.518	0.000	0.000	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.891	0.966	35.465	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	41	GLY	0	0.002	0.006	32.695	0.008	0.008	0.000	0.000	0.000	0.000
19	A	42	ILE	0	0.016	0.002	32.205	0.004	0.004	0.000	0.000	0.000	0.000
20	A	43	ILE	0	0.007	0.020	30.545	0.014	0.014	0.000	0.000	0.000	0.000
21	A	44	PRO	0	-0.023	-0.012	27.849	0.017	0.017	0.000	0.000	0.000	0.000
22	A	45	ALA	0	0.028	0.006	27.567	0.010	0.010	0.000	0.000	0.000	0.000
23	A	46	THR	0	0.043	0.021	28.922	0.012	0.012	0.000	0.000	0.000	0.000
24	A	47	ILE	0	-0.055	-0.020	24.463	0.024	0.024	0.000	0.000	0.000	0.000
25	A	48	LEU	0	-0.014	-0.023	22.779	0.028	0.028	0.000	0.000	0.000	0.000
26	A	49	GLU	-1	-0.931	-0.952	24.726	0.139	0.139	0.000	0.000	0.000	0.000
27	A	50	PHE	0	-0.017	-0.010	23.255	0.031	0.031	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.021	-0.019	18.390	0.034	0.034	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.784	-0.903	21.246	0.117	0.117	0.000	0.000	0.000	0.000
30	A	53	GLY	0	0.041	0.034	22.710	0.014	0.014	0.000	0.000	0.000	0.000
31	A	54	GLN	0	-0.009	-0.011	20.762	0.077	0.077	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.029	-0.013	16.214	0.057	0.057	0.000	0.000	0.000	0.000
33	A	56	GLN	0	-0.056	-0.025	19.559	0.038	0.038	0.000	0.000	0.000	0.000
34	A	57	GLU	-1	-0.980	-0.984	22.447	0.386	0.386	0.000	0.000	0.000	0.000
35	A	58	MET	0	-0.082	-0.035	16.390	0.043	0.043	0.000	0.000	0.000	0.000
36	A	59	ASP	-1	-0.813	-0.842	16.369	0.692	0.692	0.000	0.000	0.000	0.000
37	A	60	ASN	0	-0.093	-0.038	19.035	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	61	ASN	0	0.004	-0.004	20.594	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.044	0.016	23.190	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	63	ASP	-1	-0.901	-0.951	24.921	0.030	0.030	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.017	0.004	20.028	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	65	ARG	1	0.930	0.966	20.847	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.040	0.013	19.471	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	67	ALA	0	0.010	0.005	18.298	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	68	ASP	-1	-0.818	-0.881	17.519	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	69	TYR	0	-0.136	-0.111	13.753	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	70	PHE	0	-0.021	-0.009	13.461	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.761	-0.843	11.757	-1.019	-1.019	0.000	0.000	0.000	0.000
49	A	72	VAL	0	-0.033	-0.029	15.178	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	73	ILE	0	0.009	0.006	18.169	0.046	0.046	0.000	0.000	0.000	0.000
51	A	74	GLY	0	-0.012	-0.006	21.206	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.015	0.009	23.865	0.034	0.034	0.000	0.000	0.000	0.000
53	A	76	THR	0	-0.009	-0.002	27.330	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	77	SER	0	0.023	0.017	30.655	0.022	0.022	0.000	0.000	0.000	0.000
55	A	78	THR	0	-0.021	-0.022	32.942	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	79	GLY	0	0.073	0.051	29.481	0.006	0.006	0.000	0.000	0.000	0.000
57	A	80	GLY	0	-0.015	-0.006	28.413	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.018	-0.015	30.017	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	82	LEU	0	0.002	0.008	27.219	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	83	THR	0	0.022	-0.007	24.763	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.019	0.019	26.574	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	85	MET	0	-0.015	0.023	29.137	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	86	ILE	0	-0.005	0.006	23.235	0.006	0.006	0.000	0.000	0.000	0.000
64	A	87	SER	0	-0.004	-0.019	23.907	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	88	THR	0	-0.047	-0.042	25.042	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	89	PRO	0	-0.026	0.005	27.067	0.022	0.022	0.000	0.000	0.000	0.000
67	A	90	ASN	0	0.070	0.032	28.457	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.936	-0.985	30.951	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	92	ASN	0	-0.059	-0.028	29.587	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	93	ASN	0	-0.050	-0.032	26.277	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	94	ARG	1	0.744	0.854	21.488	0.007	0.007	0.000	0.000	0.000	0.000
72	A	95	PRO	0	0.000	-0.013	23.348	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	96	PHE	0	-0.043	-0.011	26.344	0.020	0.020	0.000	0.000	0.000	0.000
74	A	97	ALA	0	-0.003	0.005	28.971	0.013	0.013	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.042	-0.024	27.168	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	99	ALA	0	0.036	-0.007	25.433	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.962	0.974	27.523	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.914	-0.953	30.472	0.032	0.032	0.000	0.000	0.000	0.000
79	A	102	ILE	0	-0.037	-0.014	29.297	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	103	VAL	0	0.069	0.035	32.517	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	104	PRO	0	0.035	0.010	34.367	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	105	PHE	0	0.015	0.023	35.221	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	106	TYR	0	-0.003	-0.020	32.593	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	107	PHE	0	0.031	-0.001	38.126	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	108	GLU	-1	-0.977	-0.976	40.302	0.022	0.022	0.000	0.000	0.000	0.000
86	A	109	HIS	0	0.029	0.048	39.462	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	110	GLY	0	0.033	0.022	41.200	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	111	PRO	0	-0.002	-0.016	42.001	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	112	GLN	0	-0.086	-0.043	45.072	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	113	ILE	0	-0.050	-0.025	39.846	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	114	PHE	0	-0.039	-0.025	40.225	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	115	ASN	0	0.036	0.028	45.802	0.007	0.007	0.000	0.000	0.000	0.000
93	A	116	PRO	0	-0.052	-0.041	49.407	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	117	SER	0	0.013	0.013	51.637	0.002	0.002	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.018	-0.005	53.491	0.001	0.001	0.000	0.000	0.000	0.000
96	A	119	GLN	0	-0.057	-0.021	55.521	0.001	0.001	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.009	-0.005	56.581	0.000	0.000	0.000	0.000	0.000	0.000
98	A	121	LEU	0	-0.029	-0.017	56.687	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	122	GLY	0	0.001	-0.001	52.680	0.000	0.000	0.000	0.000	0.000	0.000
100	A	123	PRO	0	-0.057	-0.024	48.282	0.002	0.002	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.863	0.937	48.300	0.010	0.010	0.000	0.000	0.000	0.000
102	A	125	TYR	0	-0.024	-0.044	46.131	0.005	0.005	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.875	-0.952	48.549	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	127	GLY	0	-0.006	0.002	45.219	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	128	LYS	1	0.950	0.972	45.030	0.041	0.041	0.000	0.000	0.000	0.000
106	A	129	TYR	0	0.020	-0.030	43.006	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	130	LEU	0	0.015	0.011	38.735	0.000	0.000	0.000	0.000	0.000	0.000
108	A	131	MET	0	0.000	0.009	41.012	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	132	GLN	0	-0.021	-0.021	41.836	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.022	0.022	39.527	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.005	-0.001	35.769	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	135	GLN	0	-0.027	-0.023	37.781	0.000	0.000	0.000	0.000	0.000	0.000
113	A	136	GLU	-1	-0.979	-0.982	39.845	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	137	LYS	1	0.889	0.952	35.652	0.017	0.017	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.008	0.001	32.788	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	139	GLY	0	0.031	0.038	35.275	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	140	GLU	-1	-0.901	-0.964	37.824	-0.111	-0.111	0.000	0.000	0.000	0.000
118	A	141	THR	0	-0.047	-0.015	31.981	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	142	ARG	1	0.877	0.926	32.507	0.190	0.190	0.000	0.000	0.000	0.000
120	A	143	VAL	0	0.070	0.034	27.387	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	144	HIS	0	-0.116	-0.093	27.236	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	145	GLN	0	-0.031	-0.018	26.657	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.006	0.023	24.728	0.011	0.011	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.001	-0.001	22.073	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	148	THR	0	-0.039	-0.004	18.423	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	149	GLU	-1	-0.768	-0.876	18.966	-0.473	-0.473	0.000	0.000	0.000	0.000
127	A	150	VAL	0	0.010	0.011	20.625	0.033	0.033	0.000	0.000	0.000	0.000
128	A	151	VAL	0	-0.018	-0.015	22.370	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	152	ILE	0	0.021	0.018	25.153	0.027	0.027	0.000	0.000	0.000	0.000
130	A	153	SER	0	-0.009	-0.010	28.752	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	154	SER	0	0.054	0.018	31.055	0.017	0.017	0.000	0.000	0.000	0.000
132	A	155	PHE	0	0.013	0.012	34.414	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.731	-0.867	37.160	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	157	ILE	0	-0.007	-0.018	39.845	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.895	0.972	43.133	0.132	0.132	0.000	0.000	0.000	0.000
136	A	159	THR	0	-0.092	-0.061	39.872	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	160	ASN	0	-0.036	-0.017	41.430	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	LYS	1	0.934	0.969	36.275	0.190	0.190	0.000	0.000	0.000	0.000
139	A	162	PRO	0	0.034	0.015	32.620	0.006	0.006	0.000	0.000	0.000	0.000
140	A	163	VAL	0	-0.032	-0.005	33.530	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	164	ILE	0	-0.051	-0.019	27.094	0.011	0.011	0.000	0.000	0.000	0.000
142	A	165	PHE	0	-0.001	0.009	29.493	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	166	THR	0	-0.018	-0.020	23.884	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.868	0.922	21.185	0.431	0.431	0.000	0.000	0.000	0.000
145	A	168	SER	0	-0.026	-0.019	21.159	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	169	ASN	0	-0.083	-0.053	23.126	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	170	LEU	0	0.022	0.025	26.521	0.021	0.021	0.000	0.000	0.000	0.000
148	A	171	ALA	0	-0.048	-0.011	26.089	0.013	0.013	0.000	0.000	0.000	0.000
149	A	172	ASN	0	-0.093	-0.066	27.855	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	173	SER	0	0.016	0.023	30.160	0.012	0.012	0.000	0.000	0.000	0.000
151	A	174	PRO	0	0.031	0.021	31.935	0.003	0.003	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.868	-0.941	33.042	-0.244	-0.244	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.021	-0.022	30.828	0.015	0.015	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.771	-0.865	31.460	-0.250	-0.250	0.000	0.000	0.000	0.000
155	A	178	ALA	0	-0.012	0.009	32.685	0.016	0.016	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.886	0.928	33.522	0.123	0.123	0.000	0.000	0.000	0.000
157	A	180	MET	0	0.049	0.026	28.988	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	181	TYR	0	0.031	0.020	33.622	0.005	0.005	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.796	-0.878	36.842	-0.113	-0.113	0.000	0.000	0.000	0.000
160	A	183	ILE	0	-0.016	0.000	31.266	0.004	0.004	0.000	0.000	0.000	0.000
161	A	184	SER	0	-0.011	-0.025	33.346	0.004	0.004	0.000	0.000	0.000	0.000
162	A	185	TYR	0	-0.004	-0.023	34.682	0.011	0.011	0.000	0.000	0.000	0.000
163	A	186	SER	0	-0.009	-0.029	36.609	0.006	0.006	0.000	0.000	0.000	0.000
164	A	187	THR	0	-0.048	-0.022	32.469	0.006	0.006	0.000	0.000	0.000	0.000
165	A	188	ALA	0	-0.005	0.007	35.092	0.005	0.005	0.000	0.000	0.000	0.000
166	A	189	ALA	0	0.024	0.033	37.274	0.010	0.010	0.000	0.000	0.000	0.000
167	A	190	ALA	0	0.023	0.005	39.894	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	191	PRO	0	0.049	0.025	41.149	0.005	0.005	0.000	0.000	0.000	0.000
169	A	192	THR	0	-0.089	-0.050	44.243	0.007	0.007	0.000	0.000	0.000	0.000
170	A	193	TYR	0	-0.009	0.011	43.541	0.005	0.005	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.045	0.012	41.737	0.003	0.003	0.000	0.000	0.000	0.000
172	A	195	PRO	0	-0.065	-0.013	45.376	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	196	PRO	0	0.016	0.005	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	HIS	0	-0.063	-0.037	39.992	0.008	0.008	0.000	0.000	0.000	0.000
175	A	198	TYR	0	-0.029	-0.008	42.946	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	199	PHE	0	-0.019	-0.007	37.074	0.002	0.002	0.000	0.000	0.000	0.000
177	A	200	VAL	0	0.005	0.004	42.184	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	201	THR	0	-0.063	-0.012	36.884	0.001	0.001	0.000	0.000	0.000	0.000
179	A	202	ASN	0	-0.019	-0.018	39.119	0.010	0.010	0.000	0.000	0.000	0.000
180	A	203	THR	0	0.028	0.005	38.255	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	204	SER	0	0.009	-0.015	35.785	0.003	0.003	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.109	-0.061	38.214	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	206	GLY	0	-0.001	0.000	41.411	0.009	0.009	0.000	0.000	0.000	0.000
184	A	207	ASP	-1	-0.890	-0.914	43.121	-0.154	-0.154	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.924	-0.962	42.542	-0.131	-0.131	0.000	0.000	0.000	0.000
186	A	209	TYR	0	-0.055	-0.028	37.341	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.877	-0.946	41.287	-0.120	-0.120	0.000	0.000	0.000	0.000
188	A	211	PHE	0	-0.019	-0.005	35.960	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	212	ASN	0	-0.054	-0.042	41.062	0.015	0.015	0.000	0.000	0.000	0.000
190	A	213	LEU	0	-0.043	-0.016	36.700	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	214	VAL	0	-0.023	-0.012	39.542	0.010	0.010	0.000	0.000	0.000	0.000
192	A	215	ASP	-1	-0.763	-0.903	35.967	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.028	0.010	33.118	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	217	ALA	0	-0.032	-0.019	33.417	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	218	VAL	0	-0.036	-0.015	34.830	0.001	0.001	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.040	-0.012	33.103	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	220	THR	0	-0.107	-0.057	32.187	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	221	VAL	0	-0.003	-0.002	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	222	ALA	0	0.045	0.030	29.723	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	223	ASP	-1	-0.810	-0.899	25.415	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	224	PRO	0	-0.017	-0.008	25.695	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.051	0.029	21.060	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	226	LEU	0	0.025	0.001	20.726	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	227	LEU	0	0.014	0.018	21.573	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	228	SER	0	0.035	-0.001	20.486	-0.047	-0.047	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.038	0.016	16.539	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	230	SER	0	-0.052	-0.020	17.673	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	231	VAL	0	-0.007	0.003	20.222	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.062	0.035	15.406	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	233	THR	0	-0.002	0.002	15.858	-0.160	-0.160	0.000	0.000	0.000	0.000
211	A	234	ARG	1	0.904	0.950	16.914	0.525	0.525	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.062	0.035	16.562	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.016	0.027	13.422	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	237	GLN	0	-0.167	-0.097	14.913	-0.132	-0.132	0.000	0.000	0.000	0.000
215	A	238	LYS	1	0.881	0.931	17.645	0.704	0.704	0.000	0.000	0.000	0.000
216	A	239	ASP	-1	-0.832	-0.913	14.713	-1.174	-1.174	0.000	0.000	0.000	0.000
217	A	240	PRO	0	-0.025	-0.021	11.945	-0.157	-0.157	0.000	0.000	0.000	0.000
218	A	241	ALA	0	-0.001	0.008	10.049	-0.468	-0.468	0.000	0.000	0.000	0.000
219	A	242	PHE	0	0.043	0.019	9.964	-0.184	-0.184	0.000	0.000	0.000	0.000
220	A	243	ALA	0	-0.043	-0.029	9.603	0.068	0.068	0.000	0.000	0.000	0.000
221	A	244	SER	0	-0.049	-0.029	6.203	0.386	0.386	0.000	0.000	0.000	0.000
222	A	245	ILE	0	0.014	0.013	7.939	0.164	0.164	0.000	0.000	0.000	0.000
223	A	246	ARG	1	0.930	0.980	10.830	2.064	2.064	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.070	-0.060	12.205	-0.098	-0.098	0.000	0.000	0.000	0.000
225	A	248	LEU	0	0.024	0.020	14.191	0.061	0.061	0.000	0.000	0.000	0.000
226	A	249	ASN	0	0.015	0.021	7.218	0.379	0.379	0.000	0.000	0.000	0.000
227	A	250	TYR	0	0.042	-0.018	9.397	-0.230	-0.230	0.000	0.000	0.000	0.000
228	A	251	LYS	1	0.963	0.996	7.307	0.137	0.137	0.000	0.000	0.000	0.000
229	A	252	LYS	1	0.851	0.932	3.594	5.008	5.193	0.001	-0.040	-0.146	0.000
230	A	253	MET	0	-0.021	0.005	6.714	-0.248	-0.248	0.000	0.000	0.000	0.000
231	A	254	LEU	0	0.000	0.001	9.610	0.270	0.270	0.000	0.000	0.000	0.000
232	A	255	LEU	0	-0.039	-0.021	11.809	-0.114	-0.114	0.000	0.000	0.000	0.000
233	A	256	LEU	0	0.001	0.017	15.542	0.085	0.085	0.000	0.000	0.000	0.000
234	A	257	SER	0	0.002	-0.007	18.557	-0.049	-0.049	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.009	-0.006	21.771	0.039	0.039	0.000	0.000	0.000	0.000
236	A	259	GLY	0	0.072	0.040	25.099	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	260	THR	0	-0.075	-0.066	28.419	0.014	0.014	0.000	0.000	0.000	0.000
238	A	261	GLY	0	0.040	0.015	31.472	0.002	0.002	0.000	0.000	0.000	0.000
239	A	262	THR	0	-0.082	-0.037	32.734	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	263	THR	0	0.052	0.016	35.320	0.007	0.007	0.000	0.000	0.000	0.000
241	A	264	SER	0	-0.018	-0.018	37.621	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.923	-0.951	39.610	0.057	0.057	0.000	0.000	0.000	0.000
243	A	266	PHE	0	-0.020	-0.041	42.641	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	267	ASP	-1	-0.917	-0.952	45.931	0.034	0.034	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.867	0.940	43.592	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	269	THR	0	-0.055	-0.011	42.847	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	270	TYR	0	0.018	0.005	45.269	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	271	THR	0	-0.070	-0.048	47.084	0.000	0.000	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.045	0.002	49.269	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	273	LYS	1	0.927	0.955	50.545	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	274	GLU	-1	-0.838	-0.912	51.325	0.008	0.008	0.000	0.000	0.000	0.000
252	A	275	ALA	0	0.048	0.024	50.356	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	276	ALA	0	-0.042	-0.009	52.384	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	277	THR	0	-0.033	-0.025	54.884	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	278	TRP	0	-0.041	0.007	48.020	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	279	THR	0	0.027	0.011	54.525	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	280	ALA	0	0.047	0.004	52.024	0.000	0.000	0.000	0.000	0.000	0.000
258	A	281	VAL	0	0.039	0.022	51.217	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	282	HIS	1	0.904	0.955	50.056	0.009	0.009	0.000	0.000	0.000	0.000
260	A	283	TRP	0	0.065	0.023	45.800	0.001	0.001	0.000	0.000	0.000	0.000
261	A	284	MET	0	0.007	0.011	44.516	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	285	LEU	0	0.001	-0.001	46.247	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	286	VAL	0	-0.035	-0.012	44.622	0.003	0.003	0.000	0.000	0.000	0.000
264	A	287	ILE	0	-0.015	-0.007	42.260	0.001	0.001	0.000	0.000	0.000	0.000
265	A	288	GLN	0	0.045	0.012	40.066	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	289	LYS	1	0.989	1.009	38.578	0.007	0.007	0.000	0.000	0.000	0.000
267	A	290	MET	0	-0.048	-0.015	38.094	0.002	0.002	0.000	0.000	0.000	0.000
268	A	291	THR	0	0.018	-0.001	36.961	0.001	0.001	0.000	0.000	0.000	0.000
269	A	292	ASP	-1	-0.844	-0.925	34.257	-0.058	-0.058	0.000	0.000	0.000	0.000
270	A	293	ALA	0	-0.002	0.002	33.091	0.002	0.002	0.000	0.000	0.000	0.000
271	A	294	ALA	0	-0.020	-0.016	32.821	0.003	0.003	0.000	0.000	0.000	0.000
272	A	295	SER	0	-0.004	0.006	30.126	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	296	SER	0	0.094	0.055	28.653	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	297	TYR	0	-0.040	-0.023	27.901	0.003	0.003	0.000	0.000	0.000	0.000
275	A	298	MET	0	-0.044	-0.023	28.221	0.007	0.007	0.000	0.000	0.000	0.000
276	A	299	THR	0	-0.025	-0.014	24.030	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.804	-0.877	23.609	0.038	0.038	0.000	0.000	0.000	0.000
278	A	301	TYR	0	0.000	0.008	23.368	0.004	0.004	0.000	0.000	0.000	0.000
279	A	302	TYR	0	-0.028	-0.018	23.502	0.001	0.001	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.011	0.004	18.647	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	304	SER	0	0.034	0.022	18.867	0.011	0.011	0.000	0.000	0.000	0.000
282	A	305	THR	0	-0.057	-0.034	19.652	0.025	0.025	0.000	0.000	0.000	0.000
283	A	306	ALA	0	-0.031	-0.013	17.301	0.001	0.001	0.000	0.000	0.000	0.000
284	A	307	PHE	0	0.005	-0.011	12.425	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	308	GLN	0	-0.053	-0.033	15.026	0.081	0.081	0.000	0.000	0.000	0.000
286	A	309	ALA	0	0.007	0.024	17.398	0.034	0.034	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.074	-0.027	11.763	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	311	ASP	-1	-0.921	-0.955	12.266	0.370	0.370	0.000	0.000	0.000	0.000
289	A	312	SER	0	-0.066	-0.055	10.616	0.187	0.187	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.981	0.983	12.583	-0.344	-0.344	0.000	0.000	0.000	0.000
291	A	314	ASN	0	0.007	-0.004	13.988	-0.106	-0.106	0.000	0.000	0.000	0.000
292	A	315	ASN	0	-0.076	-0.021	8.444	0.345	0.345	0.000	0.000	0.000	0.000
293	A	316	TYR	0	-0.087	-0.068	12.649	-0.123	-0.123	0.000	0.000	0.000	0.000
294	A	317	LEU	0	-0.003	0.012	16.155	0.046	0.046	0.000	0.000	0.000	0.000
295	A	318	ARG	1	0.835	0.891	18.782	-0.050	-0.050	0.000	0.000	0.000	0.000
296	A	319	VAL	0	-0.017	-0.016	22.254	0.027	0.027	0.000	0.000	0.000	0.000
297	A	320	GLN	0	0.074	0.028	24.882	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	321	GLU	-1	-0.774	-0.855	28.196	0.134	0.134	0.000	0.000	0.000	0.000
299	A	322	ASN	0	0.004	-0.013	31.824	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	323	ALA	0	-0.078	-0.042	33.540	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	324	LEU	0	-0.026	0.009	35.710	0.003	0.003	0.000	0.000	0.000	0.000
302	A	325	THR	0	0.028	0.004	38.557	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	326	GLY	0	0.023	0.006	42.276	0.000	0.000	0.000	0.000	0.000	0.000
304	A	327	THR	0	-0.021	-0.049	44.596	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	328	THR	0	0.050	0.042	39.142	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	329	THR	0	0.016	0.019	39.888	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	330	GLU	-1	-0.970	-0.980	40.936	0.001	0.001	0.000	0.000	0.000	0.000
308	A	331	MET	0	-0.036	-0.030	37.162	0.002	0.002	0.000	0.000	0.000	0.000
309	A	332	ASP	-1	-0.776	-0.850	40.801	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	333	ASP	-1	-0.830	-0.896	43.467	0.026	0.026	0.000	0.000	0.000	0.000
311	A	334	ALA	0	0.028	0.011	43.468	0.005	0.005	0.000	0.000	0.000	0.000
312	A	335	SER	0	-0.059	-0.032	44.415	0.003	0.003	0.000	0.000	0.000	0.000
313	A	336	GLU	-1	-0.844	-0.944	44.883	0.050	0.050	0.000	0.000	0.000	0.000
314	A	337	ALA	0	0.016	0.002	44.609	0.004	0.004	0.000	0.000	0.000	0.000
315	A	338	ASN	0	0.022	0.019	42.104	0.011	0.011	0.000	0.000	0.000	0.000
316	A	339	MET	0	-0.038	0.007	40.650	0.001	0.001	0.000	0.000	0.000	0.000
317	A	340	GLU	-1	-0.897	-0.950	39.719	0.077	0.077	0.000	0.000	0.000	0.000
318	A	341	LEU	0	-0.048	-0.022	40.402	0.009	0.009	0.000	0.000	0.000	0.000
319	A	342	LEU	0	-0.020	-0.011	36.939	0.007	0.007	0.000	0.000	0.000	0.000
320	A	343	VAL	0	0.024	0.022	35.546	0.006	0.006	0.000	0.000	0.000	0.000
321	A	344	GLN	0	0.007	0.020	35.462	0.007	0.007	0.000	0.000	0.000	0.000
322	A	345	VAL	0	-0.035	-0.025	34.321	0.011	0.011	0.000	0.000	0.000	0.000
323	A	346	GLY	0	0.023	0.010	32.103	0.010	0.010	0.000	0.000	0.000	0.000
324	A	347	GLU	-1	-0.947	-0.985	31.385	0.163	0.163	0.000	0.000	0.000	0.000
325	A	348	ASN	0	-0.057	-0.044	32.392	0.026	0.026	0.000	0.000	0.000	0.000
326	A	349	LEU	0	-0.037	-0.003	28.558	0.015	0.015	0.000	0.000	0.000	0.000
327	A	350	LEU	0	0.028	0.007	26.395	0.019	0.019	0.000	0.000	0.000	0.000
328	A	351	LYS	1	0.855	0.931	27.870	-0.246	-0.246	0.000	0.000	0.000	0.000
329	A	352	LYS	1	0.830	0.913	30.015	-0.137	-0.137	0.000	0.000	0.000	0.000
330	A	353	PRO	0	-0.009	-0.006	27.447	0.018	0.018	0.000	0.000	0.000	0.000
331	A	354	VAL	0	-0.026	-0.011	21.955	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	355	SER	0	-0.039	-0.028	24.919	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	356	GLU	-1	-0.945	-0.965	26.714	0.164	0.164	0.000	0.000	0.000	0.000
334	A	357	ASP	-1	-0.986	-1.008	26.862	0.301	0.301	0.000	0.000	0.000	0.000
335	A	358	ASN	0	-0.016	-0.004	21.604	0.051	0.051	0.000	0.000	0.000	0.000
336	A	359	PRO	0	-0.034	-0.024	25.760	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	360	GLU	-1	-0.935	-0.948	20.326	0.631	0.631	0.000	0.000	0.000	0.000
338	A	361	THR	0	0.015	0.004	24.424	-0.037	-0.037	0.000	0.000	0.000	0.000
339	A	362	TYR	0	0.047	0.012	23.496	0.037	0.037	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.884	-0.943	23.162	0.354	0.354	0.000	0.000	0.000	0.000
341	A	364	GLU	-1	-0.909	-0.949	22.163	0.486	0.486	0.000	0.000	0.000	0.000
342	A	365	ALA	0	0.054	0.023	19.296	0.077	0.077	0.000	0.000	0.000	0.000
343	A	366	LEU	0	-0.021	-0.023	18.374	0.045	0.045	0.000	0.000	0.000	0.000
344	A	367	LYS	1	0.959	0.995	18.973	-0.455	-0.455	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.929	0.975	12.861	-1.049	-1.049	0.000	0.000	0.000	0.000
346	A	369	PHE	0	-0.019	-0.017	14.372	0.159	0.159	0.000	0.000	0.000	0.000
347	A	370	ALA	0	0.055	0.022	14.302	0.010	0.010	0.000	0.000	0.000	0.000
348	A	371	LYS	1	0.904	0.934	11.690	-1.984	-1.984	0.000	0.000	0.000	0.000
349	A	372	LEU	0	-0.059	-0.022	8.912	0.259	0.259	0.000	0.000	0.000	0.000
350	A	373	LEU	0	-0.013	0.001	9.880	0.036	0.036	0.000	0.000	0.000	0.000
351	A	374	SER	0	-0.025	-0.049	11.530	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	375	ASP	-1	-0.869	-0.932	8.719	2.172	2.172	0.000	0.000	0.000	0.000
353	A	376	ARG	1	0.706	0.812	5.998	1.170	1.170	0.000	0.000	0.000	0.000
354	A	377	LYS	1	0.958	0.994	7.660	-0.371	-0.371	0.000	0.000	0.000	0.000
355	A	378	LYS	1	0.957	0.973	10.612	-1.224	-1.224	0.000	0.000	0.000	0.000
356	A	379	LEU	0	-0.037	-0.020	4.251	-0.120	0.121	-0.001	-0.024	-0.216	0.000
357	A	380	ARG	1	0.868	0.932	6.653	1.465	1.465	0.000	0.000	0.000	0.000
358	A	381	ALA	0	-0.016	0.010	8.485	-0.235	-0.235	0.000	0.000	0.000	0.000
359	A	382	ASN	0	-0.106	-0.041	8.583	-0.155	-0.155	0.000	0.000	0.000	0.000

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