FMO DATABASE

FMODB ID: JQN69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4804754.979915
FMO2-HF: Nuclear repulsion	4675810.187614
FMO2-HF: Total energy	-128944.792301
FMO2-MP2: Total energy	-129315.981641

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.
-10.595	-1.949	0.795	-3.856	-5.584	0.017

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 : 0.052 / q_NPA : 0.008

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	-0.014	-0.018	3.820	-0.566	2.004	-0.028	-1.380	-1.163	0.004
4	A	118	THR	0	-0.001	0.014	6.570	-0.262	-0.262	0.000	0.000	0.000	0.000
5	A	119	CYS	0	-0.053	-0.012	8.716	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	120	LEU	0	0.016	0.013	10.709	0.023	0.023	0.000	0.000	0.000	0.000
7	A	121	ILE	0	-0.014	-0.001	12.363	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	122	GLY	0	0.015	0.002	16.080	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	123	GLU	-1	-0.875	-0.950	18.414	0.203	0.203	0.000	0.000	0.000	0.000
10	A	124	LYS	1	0.851	0.923	20.929	-0.153	-0.153	0.000	0.000	0.000	0.000
11	A	125	ASP	-1	-0.858	-0.914	21.095	0.186	0.186	0.000	0.000	0.000	0.000
12	A	126	LEU	0	-0.037	-0.024	20.132	0.022	0.022	0.000	0.000	0.000	0.000
13	A	127	ARG	1	0.867	0.936	23.392	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	128	LEU	0	-0.025	-0.019	23.672	0.014	0.014	0.000	0.000	0.000	0.000
15	A	129	LEU	0	-0.003	-0.002	27.458	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	130	GLU	-1	-0.916	-0.963	30.678	0.156	0.156	0.000	0.000	0.000	0.000
17	A	131	LYS	1	0.891	0.938	30.041	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	132	LEU	0	-0.002	-0.020	27.528	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	133	GLY	0	-0.010	0.011	30.023	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	134	ASP	-1	-0.969	-0.970	27.099	0.193	0.193	0.000	0.000	0.000	0.000
21	A	135	GLY	0	0.108	0.028	25.189	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	136	SER	0	-0.017	-0.001	22.783	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	137	PHE	0	-0.018	-0.030	17.566	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	138	GLY	0	-0.014	-0.002	20.376	0.027	0.027	0.000	0.000	0.000	0.000
25	A	139	VAL	0	-0.003	0.001	23.048	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	140	VAL	0	0.041	0.023	23.518	0.026	0.026	0.000	0.000	0.000	0.000
27	A	141	ARG	1	0.923	0.972	25.330	-0.209	-0.209	0.000	0.000	0.000	0.000
28	A	142	ARG	1	0.987	1.010	25.968	-0.148	-0.148	0.000	0.000	0.000	0.000
29	A	143	GLY	0	0.023	-0.001	26.082	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	144	GLU	-1	-0.966	-0.974	26.976	0.165	0.165	0.000	0.000	0.000	0.000
31	A	145	TRP	0	0.028	-0.001	18.633	0.011	0.011	0.000	0.000	0.000	0.000
32	A	146	ASP	-1	-0.806	-0.895	23.844	0.173	0.173	0.000	0.000	0.000	0.000
33	A	147	ALA	0	0.001	0.015	21.784	0.011	0.011	0.000	0.000	0.000	0.000
34	A	148	PRO	0	0.051	0.012	18.671	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	149	SER	0	-0.049	-0.022	21.944	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	150	GLY	0	0.001	-0.004	24.396	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	151	LYS	1	0.928	0.965	26.517	-0.182	-0.182	0.000	0.000	0.000	0.000
38	A	152	THR	0	0.035	0.033	26.346	0.008	0.008	0.000	0.000	0.000	0.000
39	A	153	VAL	0	-0.059	-0.031	24.427	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	154	SER	0	-0.014	-0.009	26.282	0.002	0.002	0.000	0.000	0.000	0.000
41	A	155	VAL	0	-0.022	-0.007	22.551	0.014	0.014	0.000	0.000	0.000	0.000
42	A	156	ALA	0	-0.010	-0.001	23.595	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	157	VAL	0	0.016	0.008	20.966	0.041	0.041	0.000	0.000	0.000	0.000
44	A	158	LYS	1	0.908	0.964	19.133	-0.481	-0.481	0.000	0.000	0.000	0.000
45	A	159	CYS	0	-0.039	-0.022	19.788	0.022	0.022	0.000	0.000	0.000	0.000
46	A	160	LEU	0	0.010	0.000	15.280	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	161	LYS	1	0.905	0.947	19.466	-0.361	-0.361	0.000	0.000	0.000	0.000
48	A	162	PRO	0	-0.004	0.030	19.513	0.024	0.024	0.000	0.000	0.000	0.000
49	A	163	ASP	-1	-0.782	-0.955	16.497	0.247	0.247	0.000	0.000	0.000	0.000
50	A	164	VAL	0	-0.161	-0.031	15.539	0.043	0.043	0.000	0.000	0.000	0.000
51	A	165	LEU	0	0.018	-0.006	10.005	0.002	0.002	0.000	0.000	0.000	0.000
52	A	166	SER	0	0.021	0.008	13.560	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	167	GLN	0	-0.025	-0.020	13.356	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	168	PRO	0	0.051	-0.001	10.099	0.169	0.169	0.000	0.000	0.000	0.000
55	A	169	GLU	-1	-0.868	-0.908	7.845	-0.828	-0.828	0.000	0.000	0.000	0.000
56	A	170	ALA	0	-0.046	-0.014	7.564	0.645	0.645	0.000	0.000	0.000	0.000
57	A	171	MET	0	0.016	-0.004	6.769	0.265	0.265	0.000	0.000	0.000	0.000
58	A	172	ASP	-1	-0.884	-0.948	3.587	-3.045	-1.635	0.043	-0.676	-0.777	-0.002
59	A	173	ASP	-1	-0.913	-0.963	3.281	7.470	8.279	0.178	-0.297	-0.690	0.000
60	A	174	PHE	0	-0.001	0.001	5.833	0.635	0.635	0.000	0.000	0.000	0.000
61	A	175	ILE	0	0.018	0.003	3.219	-1.062	-0.573	0.035	-0.117	-0.407	0.000
62	A	176	ARG	1	0.852	0.952	2.753	-7.455	-4.429	0.557	-1.229	-2.353	0.014
63	A	177	GLU	-1	-0.891	-0.969	4.095	-1.545	-1.317	0.010	-0.143	-0.095	0.001
64	A	178	VAL	0	0.039	0.014	7.770	-0.698	-0.698	0.000	0.000	0.000	0.000
65	A	179	ASN	0	-0.014	0.001	3.963	-1.762	-1.648	0.000	-0.014	-0.099	0.000
66	A	180	ALA	0	0.002	0.006	7.658	-0.535	-0.535	0.000	0.000	0.000	0.000
67	A	181	MET	0	-0.043	-0.026	9.724	-0.322	-0.322	0.000	0.000	0.000	0.000
68	A	182	HIS	0	-0.074	-0.038	10.871	-0.214	-0.214	0.000	0.000	0.000	0.000
69	A	183	SER	0	-0.033	-0.010	11.207	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	184	LEU	0	-0.094	-0.029	13.240	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	185	ASP	-1	-0.941	-0.983	16.212	0.374	0.374	0.000	0.000	0.000	0.000
72	A	186	HIS	0	0.082	0.031	19.520	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	187	ARG	1	0.969	0.998	22.960	-0.189	-0.189	0.000	0.000	0.000	0.000
74	A	188	ASN	0	-0.035	-0.035	25.766	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	189	LEU	0	-0.003	0.020	19.567	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	190	ILE	0	-0.028	-0.005	21.219	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	191	ARG	1	0.961	0.978	18.546	-0.335	-0.335	0.000	0.000	0.000	0.000
78	A	192	LEU	0	0.030	0.017	12.676	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	193	TYR	0	-0.007	-0.011	15.762	0.018	0.018	0.000	0.000	0.000	0.000
80	A	194	GLY	0	0.044	-0.003	13.567	0.004	0.004	0.000	0.000	0.000	0.000
81	A	195	VAL	0	-0.024	-0.005	10.615	0.006	0.006	0.000	0.000	0.000	0.000
82	A	196	VAL	0	-0.032	0.004	13.613	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	197	LEU	0	0.037	0.001	9.315	0.014	0.014	0.000	0.000	0.000	0.000
84	A	198	THR	0	-0.016	-0.012	13.600	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	199	PRO	0	0.020	0.049	16.240	0.029	0.029	0.000	0.000	0.000	0.000
86	A	200	PRO	0	-0.010	-0.030	18.346	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	201	MET	0	0.050	0.027	13.157	0.041	0.041	0.000	0.000	0.000	0.000
88	A	202	LYS	1	0.873	0.946	16.834	-0.261	-0.261	0.000	0.000	0.000	0.000
89	A	203	MET	0	0.004	0.000	14.618	0.100	0.100	0.000	0.000	0.000	0.000
90	A	204	VAL	0	0.000	0.008	16.705	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	205	THR	0	0.025	0.001	17.855	0.051	0.051	0.000	0.000	0.000	0.000
92	A	206	GLU	-1	-0.905	-0.970	19.906	0.278	0.278	0.000	0.000	0.000	0.000
93	A	207	LEU	0	-0.001	-0.006	22.798	0.002	0.002	0.000	0.000	0.000	0.000
94	A	208	ALA	0	0.008	0.009	26.201	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	209	PRO	0	-0.035	-0.022	29.006	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	210	LEU	0	-0.003	0.002	32.299	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	211	GLY	0	0.008	0.024	31.193	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	212	SER	0	0.018	0.007	30.771	0.010	0.010	0.000	0.000	0.000	0.000
99	A	213	LEU	0	0.038	-0.007	31.572	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	214	LEU	0	0.007	0.007	32.543	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	215	ASP	-1	-0.852	-0.948	33.896	0.151	0.151	0.000	0.000	0.000	0.000
102	A	216	ARG	1	0.771	0.882	35.367	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	217	LEU	0	-0.002	0.018	36.345	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	218	ARG	1	0.947	0.970	35.229	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	219	LYS	1	0.860	0.942	39.515	-0.118	-0.118	0.000	0.000	0.000	0.000
106	A	220	HIS	0	-0.020	-0.002	42.348	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	221	GLN	0	0.032	0.013	42.936	0.003	0.003	0.000	0.000	0.000	0.000
108	A	222	GLY	0	-0.010	0.012	44.918	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	223	HIS	0	-0.023	-0.003	46.358	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	224	PHE	0	0.029	-0.016	38.701	0.006	0.006	0.000	0.000	0.000	0.000
111	A	225	LEU	0	-0.013	0.013	43.580	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	226	LEU	0	0.058	0.017	42.723	0.006	0.006	0.000	0.000	0.000	0.000
113	A	227	GLY	0	0.062	0.027	42.221	0.004	0.004	0.000	0.000	0.000	0.000
114	A	228	THR	0	-0.049	-0.031	39.024	0.002	0.002	0.000	0.000	0.000	0.000
115	A	229	LEU	0	0.004	0.016	37.827	0.009	0.009	0.000	0.000	0.000	0.000
116	A	230	SER	0	0.029	0.006	37.264	0.006	0.006	0.000	0.000	0.000	0.000
117	A	231	ARG	1	0.974	0.987	37.442	-0.100	-0.100	0.000	0.000	0.000	0.000
118	A	232	TYR	0	-0.107	-0.094	34.079	0.009	0.009	0.000	0.000	0.000	0.000
119	A	233	ALA	0	0.027	0.015	32.866	0.013	0.013	0.000	0.000	0.000	0.000
120	A	234	VAL	0	0.027	0.013	32.614	0.009	0.009	0.000	0.000	0.000	0.000
121	A	235	GLN	0	0.024	0.016	30.998	0.019	0.019	0.000	0.000	0.000	0.000
122	A	236	VAL	0	0.000	0.007	27.619	0.016	0.016	0.000	0.000	0.000	0.000
123	A	237	ALA	0	0.028	0.013	27.465	0.018	0.018	0.000	0.000	0.000	0.000
124	A	238	GLU	-1	-0.843	-0.925	28.072	0.167	0.167	0.000	0.000	0.000	0.000
125	A	239	GLY	0	-0.066	-0.028	25.295	0.016	0.016	0.000	0.000	0.000	0.000
126	A	240	MET	0	-0.017	-0.007	21.738	0.033	0.033	0.000	0.000	0.000	0.000
127	A	241	GLY	0	0.066	0.041	23.161	0.009	0.009	0.000	0.000	0.000	0.000
128	A	242	TYR	0	-0.028	0.000	18.641	0.013	0.013	0.000	0.000	0.000	0.000
129	A	243	LEU	0	0.020	-0.004	17.898	0.018	0.018	0.000	0.000	0.000	0.000
130	A	244	GLU	-1	-0.837	-0.933	18.691	0.193	0.193	0.000	0.000	0.000	0.000
131	A	245	SER	0	-0.074	-0.028	19.994	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	246	LYS	1	0.892	0.949	16.327	-0.367	-0.367	0.000	0.000	0.000	0.000
133	A	247	ARG	1	0.884	0.941	15.283	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	248	PHE	0	0.031	0.020	12.369	0.018	0.018	0.000	0.000	0.000	0.000
135	A	249	ILE	0	-0.041	-0.009	15.138	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	250	HIS	0	0.015	0.024	16.395	0.096	0.096	0.000	0.000	0.000	0.000
137	A	251	ARG	1	0.888	0.932	14.121	-0.312	-0.312	0.000	0.000	0.000	0.000
138	A	252	ASP	-1	-0.855	-0.945	19.867	0.288	0.288	0.000	0.000	0.000	0.000
139	A	253	LEU	0	-0.019	0.011	22.179	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	254	ALA	0	0.041	-0.004	24.614	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	255	ALA	0	0.050	0.030	27.903	0.014	0.014	0.000	0.000	0.000	0.000
142	A	256	ARG	1	0.848	0.920	24.828	-0.239	-0.239	0.000	0.000	0.000	0.000
143	A	257	ASN	0	-0.037	0.000	23.288	0.009	0.009	0.000	0.000	0.000	0.000
144	A	258	LEU	0	-0.029	-0.001	25.765	0.020	0.020	0.000	0.000	0.000	0.000
145	A	259	LEU	0	0.015	-0.001	25.298	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	260	LEU	0	-0.001	0.018	29.342	0.001	0.001	0.000	0.000	0.000	0.000
147	A	261	ALA	0	0.001	0.005	29.348	0.003	0.003	0.000	0.000	0.000	0.000
148	A	262	THR	0	0.035	0.009	31.199	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	263	ARG	1	0.994	0.979	34.617	-0.116	-0.116	0.000	0.000	0.000	0.000
150	A	264	ASP	-1	-0.876	-0.910	36.523	0.126	0.126	0.000	0.000	0.000	0.000
151	A	265	LEU	0	-0.096	-0.038	29.288	0.003	0.003	0.000	0.000	0.000	0.000
152	A	266	VAL	0	0.008	0.004	29.545	0.003	0.003	0.000	0.000	0.000	0.000
153	A	267	LYS	1	0.832	0.909	25.285	-0.272	-0.272	0.000	0.000	0.000	0.000
154	A	268	ILE	0	0.006	0.007	22.570	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	269	GLY	0	0.036	0.014	21.799	0.028	0.028	0.000	0.000	0.000	0.000
156	A	270	ASP	-1	-0.890	-0.971	19.636	0.396	0.396	0.000	0.000	0.000	0.000
157	A	271	PHE	0	-0.070	-0.024	16.069	0.018	0.018	0.000	0.000	0.000	0.000
158	A	272	GLY	0	0.060	0.023	14.738	0.089	0.089	0.000	0.000	0.000	0.000
159	A	273	LEU	0	0.001	-0.004	13.808	0.126	0.126	0.000	0.000	0.000	0.000
160	A	274	MET	0	-0.043	-0.016	14.798	0.025	0.025	0.000	0.000	0.000	0.000
161	A	275	ARG	1	0.849	0.936	11.101	-0.956	-0.956	0.000	0.000	0.000	0.000
162	A	276	ALA	0	0.012	0.020	10.078	0.077	0.077	0.000	0.000	0.000	0.000
163	A	277	LEU	0	-0.039	-0.017	11.125	0.017	0.017	0.000	0.000	0.000	0.000
164	A	278	PRO	0	0.009	0.017	12.880	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	292	VAL	0	0.019	-0.008	23.951	0.008	0.008	0.000	0.000	0.000	0.000
166	A	293	PRO	0	0.050	0.034	24.344	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	294	PHE	0	0.035	0.010	27.320	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	295	ALA	0	0.016	0.014	29.556	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	296	TRP	0	-0.018	-0.029	27.860	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	297	CYS	0	-0.112	-0.047	26.137	0.011	0.011	0.000	0.000	0.000	0.000
171	A	298	ALA	0	0.072	0.052	26.671	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	299	PRO	0	0.065	0.018	28.097	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	300	GLU	-1	-0.765	-0.873	25.169	0.073	0.073	0.000	0.000	0.000	0.000
174	A	301	SER	0	-0.001	0.015	23.433	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	302	LEU	0	-0.036	-0.021	24.801	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	303	LYS	1	0.840	0.928	27.471	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	304	THR	0	-0.055	-0.026	24.110	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	305	ARG	1	0.915	0.960	20.709	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	306	THR	0	0.020	0.022	19.937	0.011	0.011	0.000	0.000	0.000	0.000
180	A	307	PHE	0	-0.014	-0.025	18.173	0.022	0.022	0.000	0.000	0.000	0.000
181	A	308	SER	0	-0.001	-0.027	18.898	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	309	HIS	0	0.098	0.047	17.735	0.011	0.011	0.000	0.000	0.000	0.000
183	A	310	ALA	0	0.056	0.037	21.839	0.000	0.000	0.000	0.000	0.000	0.000
184	A	311	SER	0	-0.024	-0.019	22.442	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	312	ASP	-1	-0.798	-0.902	20.950	0.303	0.303	0.000	0.000	0.000	0.000
186	A	313	THR	0	0.026	0.019	24.137	0.000	0.000	0.000	0.000	0.000	0.000
187	A	314	TRP	0	0.011	0.016	27.431	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	315	MET	0	-0.071	-0.030	23.521	0.003	0.003	0.000	0.000	0.000	0.000
189	A	316	PHE	0	0.005	-0.009	27.830	0.002	0.002	0.000	0.000	0.000	0.000
190	A	317	GLY	0	0.050	0.032	29.267	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	318	VAL	0	-0.043	-0.016	31.071	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	319	THR	0	0.013	0.010	29.319	0.003	0.003	0.000	0.000	0.000	0.000
193	A	320	LEU	0	0.040	0.019	31.884	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	321	TRP	0	-0.003	-0.013	34.760	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	322	GLU	-1	-0.791	-0.917	31.726	0.161	0.161	0.000	0.000	0.000	0.000
196	A	323	MET	0	-0.085	-0.040	34.071	0.000	0.000	0.000	0.000	0.000	0.000
197	A	324	PHE	0	0.028	-0.008	36.857	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	325	THR	0	-0.049	0.003	39.012	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	326	TYR	0	-0.042	-0.034	40.291	0.001	0.001	0.000	0.000	0.000	0.000
200	A	327	GLY	0	-0.002	-0.007	37.026	0.000	0.000	0.000	0.000	0.000	0.000
201	A	328	GLN	0	0.024	0.026	38.048	0.002	0.002	0.000	0.000	0.000	0.000
202	A	329	GLU	-1	-0.959	-0.993	35.014	0.125	0.125	0.000	0.000	0.000	0.000
203	A	330	PRO	0	-0.019	-0.001	33.522	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	331	TRP	0	-0.031	-0.033	34.438	0.000	0.000	0.000	0.000	0.000	0.000
205	A	332	ILE	0	0.044	0.020	37.197	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	333	GLY	0	0.010	0.005	37.099	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	334	LEU	0	-0.047	0.005	36.918	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	335	ASN	0	0.002	0.002	33.808	0.007	0.007	0.000	0.000	0.000	0.000
209	A	336	GLY	0	0.057	0.003	31.366	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	337	SER	0	-0.037	-0.009	32.360	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	338	GLN	0	0.049	0.017	34.609	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	339	ILE	0	0.049	0.022	33.256	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	340	LEU	0	-0.003	-0.011	31.260	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	341	HIS	0	0.005	-0.001	34.343	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	342	LYS	1	0.904	0.959	37.883	-0.055	-0.055	0.000	0.000	0.000	0.000
216	A	343	ILE	0	-0.026	-0.006	32.339	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	344	ASP	-1	-0.917	-0.956	34.374	0.031	0.031	0.000	0.000	0.000	0.000
218	A	345	LYS	1	0.911	0.960	36.370	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	346	GLU	-1	-0.945	-0.979	39.596	0.033	0.033	0.000	0.000	0.000	0.000
220	A	347	GLY	0	-0.040	-0.003	39.522	0.000	0.000	0.000	0.000	0.000	0.000
221	A	348	GLU	-1	-0.875	-0.923	40.507	0.056	0.056	0.000	0.000	0.000	0.000
222	A	349	ARG	1	0.780	0.872	35.969	-0.058	-0.058	0.000	0.000	0.000	0.000
223	A	350	LEU	0	0.023	0.016	35.690	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	351	PRO	0	0.028	0.032	39.833	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	352	ARG	1	0.944	0.964	42.319	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	353	PRO	0	-0.021	-0.005	41.347	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.933	-0.959	44.455	0.061	0.061	0.000	0.000	0.000	0.000
228	A	355	ASP	-1	-0.777	-0.928	45.615	0.076	0.076	0.000	0.000	0.000	0.000
229	A	356	CYS	0	-0.027	-0.017	42.280	0.006	0.006	0.000	0.000	0.000	0.000
230	A	357	PRO	0	-0.001	0.011	43.414	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	358	GLN	0	0.007	0.000	44.029	0.002	0.002	0.000	0.000	0.000	0.000
232	A	359	ASP	-1	-0.864	-0.943	43.881	0.065	0.065	0.000	0.000	0.000	0.000
233	A	360	ILE	0	-0.006	0.006	38.973	0.003	0.003	0.000	0.000	0.000	0.000
234	A	361	TYR	0	-0.031	-0.039	39.518	0.002	0.002	0.000	0.000	0.000	0.000
235	A	362	ASN	0	0.006	0.007	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	363	VAL	0	0.037	0.021	35.492	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	364	MET	0	-0.046	-0.010	35.563	0.005	0.005	0.000	0.000	0.000	0.000
238	A	365	VAL	0	0.016	0.011	35.505	0.002	0.002	0.000	0.000	0.000	0.000
239	A	366	GLN	0	-0.040	-0.004	35.140	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	367	CYS	0	-0.050	-0.032	31.497	0.003	0.003	0.000	0.000	0.000	0.000
241	A	368	TRP	0	-0.064	-0.029	31.702	0.000	0.000	0.000	0.000	0.000	0.000
242	A	369	ALA	0	0.085	0.044	33.131	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	370	HIS	0	-0.032	-0.017	32.360	0.008	0.008	0.000	0.000	0.000	0.000
244	A	371	LYS	1	0.951	0.980	29.643	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	372	PRO	0	-0.004	-0.021	26.417	0.005	0.005	0.000	0.000	0.000	0.000
246	A	373	GLU	-1	-0.927	-0.975	28.257	0.024	0.024	0.000	0.000	0.000	0.000
247	A	374	ASP	-1	-0.878	-0.935	29.779	0.034	0.034	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.672	0.820	27.039	-0.081	-0.081	0.000	0.000	0.000	0.000
249	A	376	PRO	0	-0.008	0.010	30.003	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	377	THR	0	0.048	0.016	26.008	0.006	0.006	0.000	0.000	0.000	0.000
251	A	378	PHE	0	0.038	-0.001	24.405	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	379	VAL	0	-0.011	0.002	27.739	0.002	0.002	0.000	0.000	0.000	0.000
253	A	380	ALA	0	0.000	0.006	29.944	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	381	LEU	0	0.015	-0.004	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	382	ARG	1	0.771	0.883	31.372	-0.135	-0.135	0.000	0.000	0.000	0.000
256	A	383	ASP	-1	-0.829	-0.911	33.219	0.102	0.102	0.000	0.000	0.000	0.000
257	A	384	PHE	0	0.013	0.001	35.345	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	385	LEU	0	-0.029	-0.019	33.690	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	386	LEU	0	-0.056	-0.029	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	387	GLU	-1	-0.992	-0.993	39.277	0.069	0.069	0.000	0.000	0.000	0.000
261	A	388	ALA	0	0.002	0.013	40.460	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	389	GLN	0	-0.054	-0.011	40.068	0.006	0.006	0.000	0.000	0.000	0.000
263	A	390	PRO	0	-0.004	0.014	43.008	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	391	THR	0	-0.001	-0.016	46.292	0.000	0.000	0.000	0.000	0.000	0.000
265	A	392	ASP	-1	-0.863	-0.909	47.823	0.078	0.078	0.000	0.000	0.000	0.000
266	A	393	MET	0	-0.046	-0.025	50.706	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	394	ARG	1	0.928	0.979	54.515	-0.049	-0.049	0.000	0.000	0.000	0.000
268	A	395	ALA	0	0.045	0.021	57.194	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	396	LEU	0	-0.075	-0.056	59.786	0.000	0.000	0.000	0.000	0.000	0.000
270	A	397	GLN	0	-0.040	-0.019	63.318	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	398	ASP	-1	-0.859	-0.931	63.900	0.045	0.045	0.000	0.000	0.000	0.000
272	A	399	PHE	0	-0.050	-0.052	61.955	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	400	GLU	-1	-0.936	-0.978	63.645	0.044	0.044	0.000	0.000	0.000	0.000
274	A	401	GLU	-1	-0.943	-0.961	64.323	0.036	0.036	0.000	0.000	0.000	0.000
275	A	402	PRO	0	-0.015	-0.018	64.294	0.001	0.001	0.000	0.000	0.000	0.000
276	A	403	ASP	-1	-0.877	-0.937	61.149	0.044	0.044	0.000	0.000	0.000	0.000
277	A	404	LYS	1	0.791	0.916	59.966	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	405	LEU	0	-0.024	0.005	55.048	0.001	0.001	0.000	0.000	0.000	0.000
279	A	406	HIS	0	0.017	0.008	58.675	0.000	0.000	0.000	0.000	0.000	0.000
280	A	407	ILE	0	-0.015	-0.009	58.318	0.003	0.003	0.000	0.000	0.000	0.000
281	A	408	GLN	0	-0.001	0.011	60.143	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	409	MET	0	0.021	0.005	60.725	0.001	0.001	0.000	0.000	0.000	0.000
283	A	410	ASN	0	-0.083	-0.063	59.812	0.000	0.000	0.000	0.000	0.000	0.000
284	A	411	ASP	-1	-0.726	-0.812	56.606	0.060	0.060	0.000	0.000	0.000	0.000
285	A	412	VAL	0	-0.036	-0.017	51.526	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	413	ILE	0	0.004	-0.017	53.006	0.001	0.001	0.000	0.000	0.000	0.000
287	A	414	THR	0	-0.027	-0.008	46.694	0.001	0.001	0.000	0.000	0.000	0.000
288	A	415	VAL	0	-0.029	-0.016	50.047	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	416	ILE	0	-0.047	-0.020	47.778	0.002	0.002	0.000	0.000	0.000	0.000
290	A	417	GLU	-1	-0.950	-0.984	49.555	0.055	0.055	0.000	0.000	0.000	0.000
291	A	418	GLY	0	0.030	-0.013	52.098	0.000	0.000	0.000	0.000	0.000	0.000
292	A	419	ARG	1	0.943	0.998	52.646	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	420	ALA	0	0.034	0.016	57.366	0.000	0.000	0.000	0.000	0.000	0.000
294	A	421	GLU	-1	-0.908	-0.947	59.905	0.036	0.036	0.000	0.000	0.000	0.000
295	A	422	ASN	0	-0.008	-0.029	58.527	0.001	0.001	0.000	0.000	0.000	0.000
296	A	423	TYR	0	0.041	0.026	61.573	0.001	0.001	0.000	0.000	0.000	0.000
297	A	424	TRP	0	-0.041	-0.005	59.927	0.001	0.001	0.000	0.000	0.000	0.000
298	A	425	TRP	0	-0.016	0.000	56.048	0.001	0.001	0.000	0.000	0.000	0.000
299	A	426	ARG	1	0.947	0.969	50.593	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	427	GLY	0	0.033	0.013	51.591	0.001	0.001	0.000	0.000	0.000	0.000
301	A	428	GLN	0	0.028	0.021	46.598	0.002	0.002	0.000	0.000	0.000	0.000
302	A	429	ASN	0	0.013	0.013	51.336	0.001	0.001	0.000	0.000	0.000	0.000
303	A	430	THR	0	-0.064	-0.034	49.561	0.002	0.002	0.000	0.000	0.000	0.000
304	A	431	ARG	1	0.846	0.924	50.633	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	432	THR	0	-0.062	-0.039	53.015	0.001	0.001	0.000	0.000	0.000	0.000
306	A	433	LEU	0	0.031	-0.002	46.633	0.003	0.003	0.000	0.000	0.000	0.000
307	A	434	CYS	0	-0.020	0.001	49.946	0.002	0.002	0.000	0.000	0.000	0.000
308	A	435	VAL	0	0.041	0.020	48.742	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	436	GLY	0	0.003	0.003	52.151	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	437	PRO	0	-0.033	-0.032	54.979	0.000	0.000	0.000	0.000	0.000	0.000
311	A	438	PHE	0	0.045	0.012	55.148	0.000	0.000	0.000	0.000	0.000	0.000
312	A	439	PRO	0	0.018	0.021	59.953	0.000	0.000	0.000	0.000	0.000	0.000
313	A	440	ARG	1	0.943	0.967	60.377	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	441	ASN	0	-0.011	-0.042	61.599	0.001	0.001	0.000	0.000	0.000	0.000
315	A	442	VAL	0	0.054	0.061	60.882	0.000	0.000	0.000	0.000	0.000	0.000
316	A	443	VAL	0	-0.034	-0.012	57.263	0.001	0.001	0.000	0.000	0.000	0.000
317	A	444	THR	0	-0.051	-0.025	60.391	0.000	0.000	0.000	0.000	0.000	0.000
318	A	445	SER	0	0.012	0.011	63.001	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	446	VAL	0	-0.011	0.005	66.736	-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)