FMO DATABASE

FMODB ID: 3JL3L

Calculation Name: 4HZS-A-Xray372

Preferred Name: Tyrosine kinase non-receptor protein 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4HZS

Chain ID: A

ChEMBL ID: CHEMBL4599

UniProt ID: Q07912

Base Structure: X-ray

Registration Date: 2023-09-23

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4803940.371628
FMO2-HF: Nuclear repulsion	4674992.701653
FMO2-HF: Total energy	-128947.669975
FMO2-MP2: Total energy	-129318.616667

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:115:GLN)

Summations of interaction energy for fragment #1(A:115: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.
-52.184	-44.861	14.364	-10.659	-11.026	-0.059

Interaction energy analysis for fragmet #1(A:115:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / 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	117	LEU	0	0.002	0.004	3.820	-0.311	2.815	-0.028	-1.751	-1.347	0.008
4	A	118	THR	0	-0.011	-0.002	6.576	0.275	0.275	0.000	0.000	0.000	0.000
5	A	119	CYS	0	-0.039	-0.002	8.751	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	120	LEU	0	0.016	0.015	10.817	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	121	ILE	0	-0.008	0.001	12.362	0.136	0.136	0.000	0.000	0.000	0.000
8	A	122	GLY	0	0.024	0.009	16.075	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	123	GLU	-1	-0.763	-0.878	18.402	-0.483	-0.483	0.000	0.000	0.000	0.000
10	A	124	LYS	1	0.782	0.870	20.896	0.323	0.323	0.000	0.000	0.000	0.000
11	A	125	ASP	-1	-0.842	-0.890	21.096	-0.224	-0.224	0.000	0.000	0.000	0.000
12	A	126	LEU	0	-0.011	-0.011	19.976	0.055	0.055	0.000	0.000	0.000	0.000
13	A	127	ARG	1	0.833	0.898	23.380	0.099	0.099	0.000	0.000	0.000	0.000
14	A	128	LEU	0	0.006	-0.006	23.445	0.024	0.024	0.000	0.000	0.000	0.000
15	A	129	LEU	0	0.010	0.008	27.437	0.002	0.002	0.000	0.000	0.000	0.000
16	A	130	GLU	-1	-0.820	-0.888	30.659	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	131	LYS	1	0.815	0.884	29.789	0.130	0.130	0.000	0.000	0.000	0.000
18	A	132	LEU	0	-0.023	-0.020	27.443	0.015	0.015	0.000	0.000	0.000	0.000
19	A	133	GLY	0	-0.009	0.011	29.996	0.021	0.021	0.000	0.000	0.000	0.000
20	A	134	ASP	-1	-0.839	-0.901	26.865	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	135	GLY	0	0.077	0.019	24.878	0.020	0.020	0.000	0.000	0.000	0.000
22	A	136	SER	0	-0.025	-0.001	22.375	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	137	PHE	0	-0.003	-0.027	16.900	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	138	GLY	0	-0.034	-0.008	20.052	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	139	VAL	0	-0.001	0.002	22.731	0.048	0.048	0.000	0.000	0.000	0.000
26	A	140	VAL	0	0.028	0.016	23.502	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	141	ARG	1	0.871	0.936	25.308	0.217	0.217	0.000	0.000	0.000	0.000
28	A	142	ARG	1	0.931	0.958	25.951	0.051	0.051	0.000	0.000	0.000	0.000
29	A	143	GLY	0	0.028	0.005	26.083	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	144	GLU	-1	-0.943	-0.945	26.984	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	145	TRP	0	0.034	0.000	18.834	0.003	0.003	0.000	0.000	0.000	0.000
32	A	146	ASP	-1	-0.816	-0.883	23.849	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	147	ALA	0	0.007	0.017	21.791	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	148	PRO	0	0.048	0.012	18.685	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	149	SER	0	-0.052	-0.024	21.973	0.003	0.003	0.000	0.000	0.000	0.000
36	A	150	GLY	0	0.001	-0.004	24.429	0.006	0.006	0.000	0.000	0.000	0.000
37	A	151	LYS	1	0.918	0.964	26.545	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	152	THR	0	0.026	0.010	26.364	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	153	VAL	0	-0.076	-0.036	24.265	0.025	0.025	0.000	0.000	0.000	0.000
40	A	154	SER	0	-0.001	-0.011	26.289	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	155	VAL	0	-0.028	-0.008	22.257	0.033	0.033	0.000	0.000	0.000	0.000
42	A	156	ALA	0	0.000	0.006	23.610	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	157	VAL	0	0.006	0.002	20.719	0.008	0.008	0.000	0.000	0.000	0.000
44	A	158	LYS	1	0.816	0.905	19.066	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	159	CYS	0	-0.023	-0.008	19.757	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	160	LEU	0	0.015	0.003	14.784	0.058	0.058	0.000	0.000	0.000	0.000
47	A	161	LYS	1	0.919	0.956	19.281	0.405	0.405	0.000	0.000	0.000	0.000
48	A	162	PRO	0	-0.005	0.034	19.133	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	163	ASP	-1	-0.778	-0.956	16.825	-1.091	-1.091	0.000	0.000	0.000	0.000
50	A	164	VAL	0	-0.177	-0.052	14.793	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	165	LEU	0	0.025	0.001	9.825	0.168	0.168	0.000	0.000	0.000	0.000
52	A	166	SER	0	0.000	-0.001	13.007	0.016	0.016	0.000	0.000	0.000	0.000
53	A	167	GLN	0	0.028	0.007	12.482	-0.258	-0.258	0.000	0.000	0.000	0.000
54	A	168	PRO	0	0.050	0.002	9.198	-0.126	-0.126	0.000	0.000	0.000	0.000
55	A	169	GLU	-1	-0.888	-0.923	6.633	-3.763	-3.763	0.000	0.000	0.000	0.000
56	A	170	ALA	0	-0.046	-0.016	6.522	-0.553	-0.553	0.000	0.000	0.000	0.000
57	A	171	MET	0	0.017	-0.001	6.676	0.675	0.675	0.000	0.000	0.000	0.000
58	A	172	ASP	-1	-0.829	-0.915	1.792	-38.841	-40.051	12.042	-6.090	-4.741	-0.074
59	A	173	ASP	-1	-0.847	-0.907	2.647	-3.295	-1.836	0.567	-0.929	-1.097	-0.012
60	A	174	PHE	0	0.004	0.001	4.849	2.117	2.168	-0.001	-0.001	-0.049	0.000
61	A	175	ILE	0	0.016	0.003	3.198	0.948	1.466	0.053	-0.104	-0.466	0.000
62	A	176	ARG	1	0.767	0.876	2.331	-4.533	-1.640	1.714	-1.620	-2.985	0.018
63	A	177	GLU	-1	-0.872	-0.938	3.934	1.534	1.908	0.017	-0.148	-0.244	0.001
64	A	178	VAL	0	0.030	0.004	7.640	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	179	ASN	0	-0.017	-0.009	3.913	-1.704	-1.592	0.000	-0.016	-0.097	0.000
66	A	180	ALA	0	0.005	0.011	7.637	-0.241	-0.241	0.000	0.000	0.000	0.000
67	A	181	MET	0	-0.034	-0.013	9.098	-0.485	-0.485	0.000	0.000	0.000	0.000
68	A	182	HIS	0	-0.079	-0.049	10.908	-0.181	-0.181	0.000	0.000	0.000	0.000
69	A	183	SER	0	-0.055	-0.019	11.341	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	184	LEU	0	-0.067	-0.020	13.289	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	185	ASP	-1	-0.869	-0.934	15.960	0.492	0.492	0.000	0.000	0.000	0.000
72	A	186	HIS	0	0.092	0.036	19.536	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	187	ARG	1	0.914	0.961	22.735	-0.369	-0.369	0.000	0.000	0.000	0.000
74	A	188	ASN	0	-0.038	-0.045	25.382	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	189	LEU	0	-0.018	0.017	19.006	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	190	ILE	0	-0.033	-0.014	21.085	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	191	ARG	1	0.883	0.925	18.260	-0.417	-0.417	0.000	0.000	0.000	0.000
78	A	192	LEU	0	0.023	0.018	12.748	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	193	TYR	0	0.012	-0.002	15.784	0.111	0.111	0.000	0.000	0.000	0.000
80	A	194	GLY	0	0.043	-0.003	13.574	0.043	0.043	0.000	0.000	0.000	0.000
81	A	195	VAL	0	-0.062	-0.016	10.499	0.002	0.002	0.000	0.000	0.000	0.000
82	A	196	VAL	0	-0.009	0.004	13.598	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	197	LEU	0	0.032	0.004	9.310	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	198	THR	0	-0.004	-0.010	13.469	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	199	PRO	0	0.008	0.045	16.109	0.133	0.133	0.000	0.000	0.000	0.000
86	A	200	PRO	0	0.004	-0.022	18.211	0.067	0.067	0.000	0.000	0.000	0.000
87	A	201	MET	0	0.004	0.010	13.475	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	202	LYS	1	0.808	0.895	16.722	0.703	0.703	0.000	0.000	0.000	0.000
89	A	203	MET	0	-0.006	-0.010	13.603	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	204	VAL	0	-0.013	0.002	16.697	0.048	0.048	0.000	0.000	0.000	0.000
91	A	205	THR	0	0.046	0.016	17.858	0.072	0.072	0.000	0.000	0.000	0.000
92	A	206	GLU	-1	-0.855	-0.912	19.910	0.281	0.281	0.000	0.000	0.000	0.000
93	A	207	LEU	0	-0.003	-0.010	22.810	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	208	ALA	0	0.000	0.013	26.208	0.012	0.012	0.000	0.000	0.000	0.000
95	A	209	PRO	0	-0.016	-0.023	29.015	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	210	LEU	0	0.002	0.006	32.306	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	211	GLY	0	0.006	0.027	31.188	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	212	SER	0	0.006	-0.027	30.706	0.024	0.024	0.000	0.000	0.000	0.000
99	A	213	LEU	0	0.026	-0.007	31.451	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	214	LEU	0	-0.007	0.004	31.899	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	215	ASP	-1	-0.827	-0.915	33.203	0.026	0.026	0.000	0.000	0.000	0.000
102	A	216	ARG	1	0.780	0.881	35.019	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	217	LEU	0	-0.007	0.014	36.009	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	218	ARG	1	0.828	0.898	35.315	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	219	LYS	1	0.865	0.945	39.789	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	220	HIS	0	-0.012	-0.001	42.178	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	221	GLN	0	0.021	0.012	42.166	0.004	0.004	0.000	0.000	0.000	0.000
108	A	222	GLY	0	0.003	0.013	44.641	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	223	HIS	0	-0.035	-0.009	46.159	0.006	0.006	0.000	0.000	0.000	0.000
110	A	224	PHE	0	0.028	-0.017	38.548	0.000	0.000	0.000	0.000	0.000	0.000
111	A	225	LEU	0	-0.022	0.013	43.276	0.003	0.003	0.000	0.000	0.000	0.000
112	A	226	LEU	0	0.061	0.022	42.249	0.011	0.011	0.000	0.000	0.000	0.000
113	A	227	GLY	0	0.059	0.026	41.655	0.010	0.010	0.000	0.000	0.000	0.000
114	A	228	THR	0	-0.047	-0.036	38.533	0.012	0.012	0.000	0.000	0.000	0.000
115	A	229	LEU	0	0.010	0.021	37.479	0.015	0.015	0.000	0.000	0.000	0.000
116	A	230	SER	0	0.034	0.018	36.676	0.014	0.014	0.000	0.000	0.000	0.000
117	A	231	ARG	1	0.964	0.984	36.717	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	232	TYR	0	-0.097	-0.078	33.478	0.014	0.014	0.000	0.000	0.000	0.000
119	A	233	ALA	0	0.025	0.016	32.217	0.023	0.023	0.000	0.000	0.000	0.000
120	A	234	VAL	0	0.026	0.012	31.863	0.025	0.025	0.000	0.000	0.000	0.000
121	A	235	GLN	0	0.023	0.002	30.334	0.042	0.042	0.000	0.000	0.000	0.000
122	A	236	VAL	0	0.015	0.006	26.953	0.038	0.038	0.000	0.000	0.000	0.000
123	A	237	ALA	0	0.030	0.019	26.691	0.041	0.041	0.000	0.000	0.000	0.000
124	A	238	GLU	-1	-0.867	-0.931	27.113	0.430	0.430	0.000	0.000	0.000	0.000
125	A	239	GLY	0	-0.053	-0.024	24.431	0.050	0.050	0.000	0.000	0.000	0.000
126	A	240	MET	0	-0.019	0.004	20.934	0.072	0.072	0.000	0.000	0.000	0.000
127	A	241	GLY	0	0.064	0.038	22.164	0.074	0.074	0.000	0.000	0.000	0.000
128	A	242	TYR	0	-0.061	-0.023	18.183	0.116	0.116	0.000	0.000	0.000	0.000
129	A	243	LEU	0	0.034	0.002	16.984	0.116	0.116	0.000	0.000	0.000	0.000
130	A	244	GLU	-1	-0.825	-0.922	17.724	0.778	0.778	0.000	0.000	0.000	0.000
131	A	245	SER	0	-0.036	-0.016	19.229	0.101	0.101	0.000	0.000	0.000	0.000
132	A	246	LYS	1	0.846	0.922	15.136	-1.112	-1.112	0.000	0.000	0.000	0.000
133	A	247	ARG	1	0.883	0.941	14.439	-1.269	-1.269	0.000	0.000	0.000	0.000
134	A	248	PHE	0	0.057	0.034	11.483	0.211	0.211	0.000	0.000	0.000	0.000
135	A	249	ILE	0	-0.049	-0.026	14.601	-0.160	-0.160	0.000	0.000	0.000	0.000
136	A	250	HIS	0	0.002	0.006	15.836	0.045	0.045	0.000	0.000	0.000	0.000
137	A	251	ARG	1	0.897	0.932	14.232	-0.592	-0.592	0.000	0.000	0.000	0.000
138	A	252	ASP	-1	-0.814	-0.907	19.222	0.056	0.056	0.000	0.000	0.000	0.000
139	A	253	LEU	0	-0.017	0.010	21.592	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	254	ALA	0	0.051	0.010	24.160	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	255	ALA	0	0.038	0.015	27.448	0.010	0.010	0.000	0.000	0.000	0.000
142	A	256	ARG	1	0.819	0.898	24.042	-0.101	-0.101	0.000	0.000	0.000	0.000
143	A	257	ASN	0	-0.082	-0.026	23.172	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	258	LEU	0	-0.022	0.005	25.563	0.042	0.042	0.000	0.000	0.000	0.000
145	A	259	LEU	0	0.018	0.003	25.843	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	260	LEU	0	-0.007	0.016	29.165	0.025	0.025	0.000	0.000	0.000	0.000
147	A	261	ALA	0	-0.005	0.001	29.315	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	262	THR	0	0.008	-0.027	31.217	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	263	ARG	1	0.975	0.974	34.619	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	264	ASP	-1	-0.825	-0.884	36.267	0.163	0.163	0.000	0.000	0.000	0.000
151	A	265	LEU	0	-0.054	-0.001	29.129	0.017	0.017	0.000	0.000	0.000	0.000
152	A	266	VAL	0	0.003	0.014	29.375	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	267	LYS	1	0.818	0.886	24.485	-0.333	-0.333	0.000	0.000	0.000	0.000
154	A	268	ILE	0	-0.016	-0.002	22.511	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	269	GLY	0	0.047	0.015	21.571	0.036	0.036	0.000	0.000	0.000	0.000
156	A	270	ASP	-1	-0.796	-0.917	19.360	0.088	0.088	0.000	0.000	0.000	0.000
157	A	271	PHE	0	-0.047	-0.007	15.930	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	272	GLY	0	0.076	0.028	14.393	0.110	0.110	0.000	0.000	0.000	0.000
159	A	273	LEU	0	-0.028	-0.012	13.328	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	274	MET	0	-0.041	-0.018	14.203	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	275	ARG	1	0.821	0.921	10.339	-1.558	-1.558	0.000	0.000	0.000	0.000
162	A	276	ALA	0	0.012	0.019	9.429	-0.214	-0.214	0.000	0.000	0.000	0.000
163	A	277	LEU	0	-0.036	-0.013	10.507	-0.381	-0.381	0.000	0.000	0.000	0.000
164	A	278	PRO	0	0.001	0.013	11.967	0.075	0.075	0.000	0.000	0.000	0.000
165	A	292	VAL	0	0.056	0.022	22.773	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	293	PRO	0	0.010	0.003	23.540	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	294	PHE	0	0.028	0.005	26.498	0.023	0.023	0.000	0.000	0.000	0.000
168	A	295	ALA	0	0.025	0.016	28.699	0.015	0.015	0.000	0.000	0.000	0.000
169	A	296	TRP	0	-0.027	-0.047	27.010	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	297	CYS	0	-0.109	-0.047	25.492	0.029	0.029	0.000	0.000	0.000	0.000
171	A	298	ALA	0	0.079	0.049	26.415	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	299	PRO	0	0.059	0.018	27.746	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	300	GLU	-1	-0.765	-0.865	24.881	0.261	0.261	0.000	0.000	0.000	0.000
174	A	301	SER	0	-0.013	0.001	22.986	0.001	0.001	0.000	0.000	0.000	0.000
175	A	302	LEU	0	-0.027	-0.015	24.471	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	303	LYS	1	0.770	0.871	27.029	-0.151	-0.151	0.000	0.000	0.000	0.000
177	A	304	THR	0	-0.029	-0.020	24.129	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	305	ARG	1	0.902	0.961	20.353	0.025	0.025	0.000	0.000	0.000	0.000
179	A	306	THR	0	0.018	0.022	19.677	0.038	0.038	0.000	0.000	0.000	0.000
180	A	307	PHE	0	0.003	-0.007	17.923	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	308	SER	0	-0.008	-0.011	18.972	0.064	0.064	0.000	0.000	0.000	0.000
182	A	309	HIS	0	0.083	0.039	17.368	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	310	ALA	0	0.049	0.029	21.596	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	311	SER	0	-0.045	-0.034	22.256	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	312	ASP	-1	-0.730	-0.869	20.327	0.553	0.553	0.000	0.000	0.000	0.000
186	A	313	THR	0	0.029	0.024	23.812	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	314	TRP	0	0.007	0.016	27.067	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	315	MET	0	-0.070	-0.025	22.462	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	316	PHE	0	-0.001	-0.008	27.201	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	317	GLY	0	0.056	0.036	28.703	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	318	VAL	0	-0.051	-0.020	30.431	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	319	THR	0	-0.008	-0.006	28.960	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	320	LEU	0	0.044	0.018	31.426	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	321	TRP	0	0.004	-0.012	34.269	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	322	GLU	-1	-0.753	-0.878	31.145	0.119	0.119	0.000	0.000	0.000	0.000
196	A	323	MET	0	-0.076	-0.033	33.524	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	324	PHE	0	0.017	-0.009	36.526	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	325	THR	0	-0.057	-0.007	38.512	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	326	TYR	0	-0.062	-0.068	39.952	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	327	GLY	0	0.012	0.002	36.628	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	328	GLN	0	0.028	0.030	37.624	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	329	GLU	-1	-0.873	-0.942	34.374	0.027	0.027	0.000	0.000	0.000	0.000
203	A	330	PRO	0	-0.005	0.006	32.897	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	331	TRP	0	-0.044	-0.030	33.708	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	332	ILE	0	0.038	0.016	36.327	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	333	GLY	0	0.008	0.005	36.258	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	334	LEU	0	-0.041	0.005	36.085	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	335	ASN	0	0.006	-0.005	32.879	0.003	0.003	0.000	0.000	0.000	0.000
209	A	336	GLY	0	0.058	0.011	30.613	0.011	0.011	0.000	0.000	0.000	0.000
210	A	337	SER	0	-0.047	-0.007	31.601	0.012	0.012	0.000	0.000	0.000	0.000
211	A	338	GLN	0	0.050	0.012	33.947	0.003	0.003	0.000	0.000	0.000	0.000
212	A	339	ILE	0	0.057	0.031	32.456	0.009	0.009	0.000	0.000	0.000	0.000
213	A	340	LEU	0	-0.017	-0.011	31.035	0.012	0.012	0.000	0.000	0.000	0.000
214	A	341	HIS	0	-0.048	-0.029	33.863	0.010	0.010	0.000	0.000	0.000	0.000
215	A	342	LYS	1	0.841	0.912	37.441	-0.051	-0.051	0.000	0.000	0.000	0.000
216	A	343	ILE	0	-0.025	-0.002	31.803	0.006	0.006	0.000	0.000	0.000	0.000
217	A	344	ASP	-1	-0.838	-0.892	34.175	0.130	0.130	0.000	0.000	0.000	0.000
218	A	345	LYS	1	0.895	0.947	36.151	-0.068	-0.068	0.000	0.000	0.000	0.000
219	A	346	GLU	-1	-0.822	-0.912	39.380	0.051	0.051	0.000	0.000	0.000	0.000
220	A	347	GLY	0	-0.032	-0.001	39.328	0.002	0.002	0.000	0.000	0.000	0.000
221	A	348	GLU	-1	-0.855	-0.914	40.140	0.072	0.072	0.000	0.000	0.000	0.000
222	A	349	ARG	1	0.800	0.880	35.454	-0.140	-0.140	0.000	0.000	0.000	0.000
223	A	350	LEU	0	0.003	0.014	35.006	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	351	PRO	0	0.025	0.028	39.272	0.008	0.008	0.000	0.000	0.000	0.000
225	A	352	ARG	1	0.852	0.906	41.725	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	353	PRO	0	-0.021	-0.007	40.887	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.830	-0.903	43.936	0.074	0.074	0.000	0.000	0.000	0.000
228	A	355	ASP	-1	-0.747	-0.868	45.509	0.085	0.085	0.000	0.000	0.000	0.000
229	A	356	CYS	0	-0.026	-0.012	41.651	0.011	0.011	0.000	0.000	0.000	0.000
230	A	357	PRO	0	0.019	0.017	42.853	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	358	GLN	0	0.006	-0.007	43.351	0.000	0.000	0.000	0.000	0.000	0.000
232	A	359	ASP	-1	-0.875	-0.944	43.216	0.165	0.165	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.001	0.004	38.234	0.012	0.012	0.000	0.000	0.000	0.000
234	A	361	TYR	0	-0.012	-0.034	38.905	0.010	0.010	0.000	0.000	0.000	0.000
235	A	362	ASN	0	0.013	0.012	39.726	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	363	VAL	0	0.030	0.016	34.797	0.009	0.009	0.000	0.000	0.000	0.000
237	A	364	MET	0	-0.040	0.002	35.094	0.009	0.009	0.000	0.000	0.000	0.000
238	A	365	VAL	0	0.010	0.006	35.188	0.008	0.008	0.000	0.000	0.000	0.000
239	A	366	GLN	0	-0.038	0.000	34.871	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	367	CYS	0	-0.051	-0.035	31.158	0.026	0.026	0.000	0.000	0.000	0.000
241	A	368	TRP	0	-0.058	-0.030	31.569	0.004	0.004	0.000	0.000	0.000	0.000
242	A	369	ALA	0	0.093	0.047	33.289	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	370	HIS	0	-0.041	-0.019	32.366	0.024	0.024	0.000	0.000	0.000	0.000
244	A	371	LYS	1	0.863	0.912	29.947	-0.262	-0.262	0.000	0.000	0.000	0.000
245	A	372	PRO	0	-0.012	-0.014	26.600	0.008	0.008	0.000	0.000	0.000	0.000
246	A	373	GLU	-1	-0.828	-0.904	28.662	0.328	0.328	0.000	0.000	0.000	0.000
247	A	374	ASP	-1	-0.885	-0.942	29.996	0.251	0.251	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.655	0.801	26.873	-0.307	-0.307	0.000	0.000	0.000	0.000
249	A	376	PRO	0	-0.010	0.008	29.839	0.024	0.024	0.000	0.000	0.000	0.000
250	A	377	THR	0	0.035	0.007	25.957	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	378	PHE	0	0.039	-0.002	23.799	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	379	VAL	0	-0.025	-0.007	26.599	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	380	ALA	0	0.011	0.012	29.075	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	381	LEU	0	0.009	-0.002	29.073	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	382	ARG	1	0.766	0.861	30.248	-0.404	-0.404	0.000	0.000	0.000	0.000
256	A	383	ASP	-1	-0.811	-0.892	32.242	0.329	0.329	0.000	0.000	0.000	0.000
257	A	384	PHE	0	0.021	0.005	34.545	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	385	LEU	0	-0.030	-0.018	32.800	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	386	LEU	0	-0.056	-0.027	35.545	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	387	GLU	-1	-0.974	-0.985	38.285	0.220	0.220	0.000	0.000	0.000	0.000
261	A	388	ALA	0	-0.013	0.005	39.567	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	389	GLN	0	-0.065	-0.023	39.191	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	390	PRO	0	0.001	0.011	42.163	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	391	THR	0	0.011	0.002	45.507	0.001	0.001	0.000	0.000	0.000	0.000
265	A	392	ASP	-1	-0.876	-0.932	46.894	0.128	0.128	0.000	0.000	0.000	0.000
266	A	393	MET	0	-0.049	-0.028	49.936	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	394	ARG	1	0.904	0.961	53.743	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	395	ALA	0	0.030	0.016	56.453	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	396	LEU	0	-0.054	-0.041	59.108	0.000	0.000	0.000	0.000	0.000	0.000
270	A	397	GLN	0	-0.064	-0.036	62.605	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	398	ASP	-1	-0.827	-0.913	63.302	0.060	0.060	0.000	0.000	0.000	0.000
272	A	399	PHE	0	-0.026	-0.042	61.408	0.000	0.000	0.000	0.000	0.000	0.000
273	A	400	GLU	-1	-0.873	-0.931	63.193	0.044	0.044	0.000	0.000	0.000	0.000
274	A	401	GLU	-1	-0.870	-0.928	63.927	0.048	0.048	0.000	0.000	0.000	0.000
275	A	402	PRO	0	-0.030	-0.022	63.958	0.001	0.001	0.000	0.000	0.000	0.000
276	A	403	ASP	-1	-0.837	-0.925	61.125	0.041	0.041	0.000	0.000	0.000	0.000
277	A	404	LYS	1	0.712	0.873	59.639	-0.046	-0.046	0.000	0.000	0.000	0.000
278	A	405	LEU	0	-0.036	-0.002	54.751	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	406	HIS	0	-0.027	-0.015	58.266	0.003	0.003	0.000	0.000	0.000	0.000
280	A	407	ILE	0	-0.022	-0.011	57.750	0.004	0.004	0.000	0.000	0.000	0.000
281	A	408	GLN	0	0.030	0.021	59.642	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	409	MET	0	0.010	-0.004	60.163	0.003	0.003	0.000	0.000	0.000	0.000
283	A	410	ASN	0	-0.043	-0.034	59.285	0.001	0.001	0.000	0.000	0.000	0.000
284	A	411	ASP	-1	-0.705	-0.778	55.991	0.075	0.075	0.000	0.000	0.000	0.000
285	A	412	VAL	0	-0.029	-0.016	51.082	0.001	0.001	0.000	0.000	0.000	0.000
286	A	413	ILE	0	-0.003	-0.005	52.403	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	414	THR	0	-0.017	-0.007	46.029	0.004	0.004	0.000	0.000	0.000	0.000
288	A	415	VAL	0	-0.027	-0.013	49.396	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	416	ILE	0	-0.058	-0.021	47.094	0.006	0.006	0.000	0.000	0.000	0.000
290	A	417	GLU	-1	-0.870	-0.920	48.874	0.102	0.102	0.000	0.000	0.000	0.000
291	A	418	GLY	0	0.041	-0.010	51.435	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	419	ARG	1	0.926	0.991	52.202	-0.097	-0.097	0.000	0.000	0.000	0.000
293	A	420	ALA	0	0.042	0.022	56.659	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	421	GLU	-1	-0.872	-0.938	58.988	0.088	0.088	0.000	0.000	0.000	0.000
295	A	422	ASN	0	-0.020	-0.021	57.799	0.000	0.000	0.000	0.000	0.000	0.000
296	A	423	TYR	0	0.045	0.029	60.867	0.002	0.002	0.000	0.000	0.000	0.000
297	A	424	TRP	0	-0.036	-0.003	59.336	0.001	0.001	0.000	0.000	0.000	0.000
298	A	425	TRP	0	-0.039	-0.022	55.432	0.004	0.004	0.000	0.000	0.000	0.000
299	A	426	ARG	1	0.809	0.878	49.940	-0.084	-0.084	0.000	0.000	0.000	0.000
300	A	427	GLY	0	0.051	0.010	51.021	0.006	0.006	0.000	0.000	0.000	0.000
301	A	428	GLN	0	0.019	0.011	46.448	0.002	0.002	0.000	0.000	0.000	0.000
302	A	429	ASN	0	-0.041	-0.030	50.837	0.006	0.006	0.000	0.000	0.000	0.000
303	A	430	THR	0	-0.067	-0.047	48.630	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	431	ARG	1	0.814	0.888	50.175	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	432	THR	0	-0.039	-0.025	52.650	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	433	LEU	0	0.031	0.001	46.317	0.004	0.004	0.000	0.000	0.000	0.000
307	A	434	CYS	0	-0.017	0.009	49.619	0.001	0.001	0.000	0.000	0.000	0.000
308	A	435	VAL	0	0.040	0.019	48.359	0.004	0.004	0.000	0.000	0.000	0.000
309	A	436	GLY	0	0.009	0.004	51.761	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	437	PRO	0	-0.006	-0.016	54.568	0.004	0.004	0.000	0.000	0.000	0.000
311	A	438	PHE	0	0.034	0.009	54.381	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	439	PRO	0	0.007	0.017	59.361	0.003	0.003	0.000	0.000	0.000	0.000
313	A	440	ARG	1	0.915	0.953	59.848	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	441	ASN	0	-0.018	-0.038	60.895	0.004	0.004	0.000	0.000	0.000	0.000
315	A	442	VAL	0	0.035	0.048	60.561	0.000	0.000	0.000	0.000	0.000	0.000
316	A	443	VAL	0	-0.040	-0.012	56.364	0.001	0.001	0.000	0.000	0.000	0.000
317	A	444	THR	0	-0.019	-0.023	59.595	0.004	0.004	0.000	0.000	0.000	0.000
318	A	445	SER	0	0.026	0.017	62.196	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	446	VAL	0	-0.043	-0.007	65.911	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:115:GLN)