FMO DATABASE

FMODB ID: LNYM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4818083.586701
FMO2-HF: Nuclear repulsion	4689134.735472
FMO2-HF: Total energy	-128948.851229
FMO2-MP2: Total energy	-129319.777898

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.
-58.429	-52.221	22.617	-14.059	-14.762	-0.101

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 : -0.042 / q_NPA : -0.038

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	0.003	3.866	0.228	3.099	-0.013	-1.646	-1.211	0.006
4	A	118	THR	0	-0.011	-0.018	6.378	0.087	0.087	0.000	0.000	0.000	0.000
5	A	119	CYS	0	-0.033	-0.003	8.768	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	120	LEU	0	0.009	0.014	10.573	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	121	ILE	0	-0.028	-0.004	12.033	0.137	0.137	0.000	0.000	0.000	0.000
8	A	122	GLY	0	0.033	0.011	15.830	-0.139	-0.139	0.000	0.000	0.000	0.000
9	A	123	GLU	-1	-0.779	-0.894	18.242	-0.484	-0.484	0.000	0.000	0.000	0.000
10	A	124	LYS	1	0.772	0.860	20.954	0.290	0.290	0.000	0.000	0.000	0.000
11	A	125	ASP	-1	-0.814	-0.871	20.589	-0.197	-0.197	0.000	0.000	0.000	0.000
12	A	126	LEU	0	-0.014	-0.012	19.337	0.056	0.056	0.000	0.000	0.000	0.000
13	A	127	ARG	1	0.819	0.883	22.837	0.056	0.056	0.000	0.000	0.000	0.000
14	A	128	LEU	0	0.014	-0.001	22.820	0.031	0.031	0.000	0.000	0.000	0.000
15	A	129	LEU	0	0.010	0.010	26.722	0.001	0.001	0.000	0.000	0.000	0.000
16	A	130	GLU	-1	-0.813	-0.884	30.075	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	131	LYS	1	0.781	0.873	29.363	0.148	0.148	0.000	0.000	0.000	0.000
18	A	132	LEU	0	-0.034	-0.022	27.209	0.015	0.015	0.000	0.000	0.000	0.000
19	A	133	GLY	0	0.006	0.005	28.745	0.019	0.019	0.000	0.000	0.000	0.000
20	A	134	ASP	-1	-0.809	-0.892	26.442	-0.184	-0.184	0.000	0.000	0.000	0.000
21	A	135	GLY	0	0.086	0.019	24.047	0.028	0.028	0.000	0.000	0.000	0.000
22	A	136	SER	0	-0.080	-0.013	21.616	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	137	PHE	0	0.051	-0.001	16.242	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	138	GLY	0	0.024	0.024	19.155	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	139	VAL	0	-0.017	0.009	21.660	0.055	0.055	0.000	0.000	0.000	0.000
26	A	140	VAL	0	0.015	0.007	22.968	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	141	ARG	1	0.885	0.926	24.991	0.205	0.205	0.000	0.000	0.000	0.000
28	A	142	ARG	1	0.870	0.938	25.673	0.046	0.046	0.000	0.000	0.000	0.000
29	A	143	GLY	0	0.003	-0.004	25.435	-0.038	-0.038	0.000	0.000	0.000	0.000
30	A	144	GLU	-1	-0.897	-0.934	26.353	0.000	0.000	0.000	0.000	0.000	0.000
31	A	145	TRP	0	0.037	0.007	18.299	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	146	ASP	-1	-0.796	-0.863	23.564	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	147	ALA	0	0.022	0.027	21.519	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	148	PRO	0	0.030	-0.006	18.331	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	149	SER	0	-0.052	-0.016	21.639	0.001	0.001	0.000	0.000	0.000	0.000
36	A	150	GLY	0	0.002	0.008	24.306	0.002	0.002	0.000	0.000	0.000	0.000
37	A	151	LYS	1	0.912	0.953	26.078	-0.134	-0.134	0.000	0.000	0.000	0.000
38	A	152	THR	0	0.007	-0.013	26.018	0.008	0.008	0.000	0.000	0.000	0.000
39	A	153	VAL	0	-0.060	-0.024	24.134	0.025	0.025	0.000	0.000	0.000	0.000
40	A	154	SER	0	0.023	0.007	25.749	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	155	VAL	0	-0.037	-0.011	21.934	0.035	0.035	0.000	0.000	0.000	0.000
42	A	156	ALA	0	0.006	0.012	23.421	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	157	VAL	0	0.004	-0.005	20.337	0.009	0.009	0.000	0.000	0.000	0.000
44	A	158	LYS	1	0.803	0.894	18.565	0.004	0.004	0.000	0.000	0.000	0.000
45	A	159	CYS	0	-0.016	-0.011	19.294	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	160	LEU	0	0.009	0.005	14.213	0.048	0.048	0.000	0.000	0.000	0.000
47	A	161	LYS	1	0.864	0.929	18.846	0.479	0.479	0.000	0.000	0.000	0.000
48	A	162	PRO	0	-0.011	-0.001	19.257	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	163	ASP	-1	-0.800	-0.945	16.539	-1.078	-1.078	0.000	0.000	0.000	0.000
50	A	164	VAL	0	-0.101	-0.023	14.900	-0.133	-0.133	0.000	0.000	0.000	0.000
51	A	165	LEU	0	0.002	-0.008	9.172	0.191	0.191	0.000	0.000	0.000	0.000
52	A	166	SER	0	0.002	-0.003	12.557	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	167	GLN	0	0.039	0.026	12.061	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	168	PRO	0	0.043	0.005	8.964	-0.233	-0.233	0.000	0.000	0.000	0.000
55	A	169	GLU	-1	-0.896	-0.944	6.357	-3.693	-3.693	0.000	0.000	0.000	0.000
56	A	170	ALA	0	0.003	0.007	6.193	-0.674	-0.674	0.000	0.000	0.000	0.000
57	A	171	MET	0	-0.010	0.001	6.165	0.708	0.708	0.000	0.000	0.000	0.000
58	A	172	ASP	-1	-0.821	-0.911	1.765	-43.428	-43.695	15.422	-8.436	-6.718	-0.094
59	A	173	ASP	-1	-0.835	-0.901	2.070	-6.617	-7.496	4.912	-1.694	-2.338	-0.031
60	A	174	PHE	0	0.008	0.000	4.566	2.290	2.359	-0.001	-0.002	-0.065	0.000
61	A	175	ILE	0	-0.004	-0.006	2.592	0.698	1.506	0.799	-0.399	-1.207	0.000
62	A	176	ARG	1	0.767	0.876	2.297	-1.402	1.589	1.456	-1.661	-2.787	0.016
63	A	177	GLU	-1	-0.849	-0.926	3.763	0.915	1.368	0.042	-0.194	-0.301	0.002
64	A	178	VAL	0	0.021	0.007	7.430	0.036	0.036	0.000	0.000	0.000	0.000
65	A	179	ASN	0	0.014	0.013	3.865	-2.494	-2.332	0.000	-0.027	-0.135	0.000
66	A	180	ALA	0	-0.009	0.002	7.209	-0.487	-0.487	0.000	0.000	0.000	0.000
67	A	181	MET	0	-0.049	-0.024	8.896	-0.568	-0.568	0.000	0.000	0.000	0.000
68	A	182	HIS	0	-0.043	-0.033	10.817	-0.234	-0.234	0.000	0.000	0.000	0.000
69	A	183	SER	0	-0.093	-0.043	10.879	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	184	LEU	0	-0.050	-0.011	12.800	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	185	ASP	-1	-0.845	-0.914	15.648	0.522	0.522	0.000	0.000	0.000	0.000
72	A	186	HIS	0	0.073	0.035	19.227	0.000	0.000	0.000	0.000	0.000	0.000
73	A	187	ARG	1	0.869	0.931	22.433	-0.386	-0.386	0.000	0.000	0.000	0.000
74	A	188	ASN	0	-0.021	-0.031	24.951	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	189	LEU	0	0.000	0.015	18.513	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	190	ILE	0	-0.032	-0.010	20.722	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	191	ARG	1	0.885	0.920	18.133	-0.474	-0.474	0.000	0.000	0.000	0.000
78	A	192	LEU	0	0.022	0.006	12.357	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	193	TYR	0	0.029	0.014	15.367	0.125	0.125	0.000	0.000	0.000	0.000
80	A	194	GLY	0	0.039	0.005	13.342	0.042	0.042	0.000	0.000	0.000	0.000
81	A	195	VAL	0	-0.044	-0.010	10.096	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	196	VAL	0	-0.021	-0.004	13.388	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	197	LEU	0	0.063	0.012	8.946	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	198	THR	0	-0.024	0.001	13.177	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	199	PRO	0	0.010	0.027	16.320	0.118	0.118	0.000	0.000	0.000	0.000
86	A	200	PRO	0	-0.019	-0.021	18.213	0.074	0.074	0.000	0.000	0.000	0.000
87	A	201	MET	0	-0.004	0.006	12.967	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	202	LYS	1	0.784	0.893	16.324	0.732	0.732	0.000	0.000	0.000	0.000
89	A	203	MET	0	-0.008	0.002	12.735	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	204	VAL	0	-0.009	0.003	16.356	0.017	0.017	0.000	0.000	0.000	0.000
91	A	205	THR	0	0.008	-0.007	17.495	0.079	0.079	0.000	0.000	0.000	0.000
92	A	206	GLU	-1	-0.818	-0.894	19.847	0.318	0.318	0.000	0.000	0.000	0.000
93	A	207	LEU	0	-0.015	-0.010	22.847	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	208	ALA	0	0.028	0.016	26.204	0.008	0.008	0.000	0.000	0.000	0.000
95	A	209	PRO	0	-0.010	-0.011	28.727	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	210	LEU	0	0.001	0.013	32.017	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	211	GLY	0	0.003	0.017	30.343	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	212	SER	0	0.010	-0.037	29.416	0.020	0.020	0.000	0.000	0.000	0.000
99	A	213	LEU	0	0.024	-0.002	30.836	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	214	LEU	0	0.020	0.028	31.466	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	215	ASP	-1	-0.839	-0.889	32.310	0.027	0.027	0.000	0.000	0.000	0.000
102	A	216	ARG	1	0.757	0.864	33.968	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	217	LEU	0	0.004	0.014	35.485	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	218	ARG	1	0.805	0.882	34.735	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	219	LYS	1	0.846	0.933	39.084	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	220	HIS	0	-0.016	-0.006	41.545	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	221	GLN	0	0.001	0.000	41.322	0.002	0.002	0.000	0.000	0.000	0.000
108	A	222	GLY	0	0.020	0.013	44.086	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	223	HIS	0	-0.033	-0.010	45.217	0.004	0.004	0.000	0.000	0.000	0.000
110	A	224	PHE	0	0.035	-0.012	38.181	0.001	0.001	0.000	0.000	0.000	0.000
111	A	225	LEU	0	-0.006	0.015	42.754	0.002	0.002	0.000	0.000	0.000	0.000
112	A	226	LEU	0	0.073	0.033	41.650	0.012	0.012	0.000	0.000	0.000	0.000
113	A	227	GLY	0	0.058	0.028	41.084	0.011	0.011	0.000	0.000	0.000	0.000
114	A	228	THR	0	-0.043	-0.037	38.271	0.013	0.013	0.000	0.000	0.000	0.000
115	A	229	LEU	0	-0.001	0.009	36.985	0.014	0.014	0.000	0.000	0.000	0.000
116	A	230	SER	0	0.027	0.008	36.174	0.013	0.013	0.000	0.000	0.000	0.000
117	A	231	ARG	1	0.903	0.945	36.019	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	232	TYR	0	-0.093	-0.073	33.060	0.014	0.014	0.000	0.000	0.000	0.000
119	A	233	ALA	0	0.044	0.024	31.786	0.024	0.024	0.000	0.000	0.000	0.000
120	A	234	VAL	0	0.032	0.022	31.311	0.026	0.026	0.000	0.000	0.000	0.000
121	A	235	GLN	0	0.044	0.019	29.862	0.046	0.046	0.000	0.000	0.000	0.000
122	A	236	VAL	0	-0.025	-0.007	26.738	0.036	0.036	0.000	0.000	0.000	0.000
123	A	237	ALA	0	0.030	0.020	26.375	0.040	0.040	0.000	0.000	0.000	0.000
124	A	238	GLU	-1	-0.879	-0.931	26.604	0.454	0.454	0.000	0.000	0.000	0.000
125	A	239	GLY	0	-0.015	-0.009	23.907	0.052	0.052	0.000	0.000	0.000	0.000
126	A	240	MET	0	-0.031	-0.002	20.885	0.077	0.077	0.000	0.000	0.000	0.000
127	A	241	GLY	0	0.044	0.019	21.934	0.068	0.068	0.000	0.000	0.000	0.000
128	A	242	TYR	0	-0.062	-0.032	17.872	0.113	0.113	0.000	0.000	0.000	0.000
129	A	243	LEU	0	0.030	0.015	16.541	0.118	0.118	0.000	0.000	0.000	0.000
130	A	244	GLU	-1	-0.778	-0.893	17.630	0.730	0.730	0.000	0.000	0.000	0.000
131	A	245	SER	0	-0.066	-0.039	19.286	0.096	0.096	0.000	0.000	0.000	0.000
132	A	246	LYS	1	0.853	0.914	15.081	-1.099	-1.099	0.000	0.000	0.000	0.000
133	A	247	ARG	1	0.889	0.950	14.315	-1.234	-1.234	0.000	0.000	0.000	0.000
134	A	248	PHE	0	0.061	0.033	11.307	0.155	0.155	0.000	0.000	0.000	0.000
135	A	249	ILE	0	-0.045	-0.021	14.743	-0.147	-0.147	0.000	0.000	0.000	0.000
136	A	250	HIS	0	-0.015	-0.001	15.713	0.040	0.040	0.000	0.000	0.000	0.000
137	A	251	ARG	1	0.914	0.936	14.528	-0.467	-0.467	0.000	0.000	0.000	0.000
138	A	252	ASP	-1	-0.778	-0.877	19.118	0.022	0.022	0.000	0.000	0.000	0.000
139	A	253	LEU	0	-0.023	-0.001	21.476	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	254	ALA	0	0.063	0.020	23.836	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	255	ALA	0	0.015	-0.002	27.042	0.013	0.013	0.000	0.000	0.000	0.000
142	A	256	ARG	1	0.780	0.877	24.159	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	257	ASN	0	-0.104	-0.041	22.809	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	258	LEU	0	-0.006	0.012	25.021	0.050	0.050	0.000	0.000	0.000	0.000
145	A	259	LEU	0	0.008	-0.002	25.159	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	260	LEU	0	-0.010	0.007	28.739	0.029	0.029	0.000	0.000	0.000	0.000
147	A	261	ALA	0	-0.004	-0.008	28.824	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	262	THR	0	-0.005	-0.045	30.791	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	263	ARG	1	0.956	0.970	34.367	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	264	ASP	-1	-0.831	-0.867	35.733	0.167	0.167	0.000	0.000	0.000	0.000
151	A	265	LEU	0	-0.043	0.001	29.023	0.017	0.017	0.000	0.000	0.000	0.000
152	A	266	VAL	0	0.030	0.020	28.628	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	267	LYS	1	0.790	0.877	23.882	-0.370	-0.370	0.000	0.000	0.000	0.000
154	A	268	ILE	0	-0.004	0.008	21.985	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	269	GLY	0	0.040	0.010	21.304	0.043	0.043	0.000	0.000	0.000	0.000
156	A	270	ASP	-1	-0.781	-0.915	18.391	0.098	0.098	0.000	0.000	0.000	0.000
157	A	271	PHE	0	-0.034	-0.001	15.668	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	272	GLY	0	0.083	0.036	13.947	0.128	0.128	0.000	0.000	0.000	0.000
159	A	273	LEU	0	-0.019	-0.011	12.946	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	274	MET	0	-0.041	-0.019	13.651	-0.173	-0.173	0.000	0.000	0.000	0.000
161	A	275	ARG	1	0.795	0.912	10.085	-1.440	-1.440	0.000	0.000	0.000	0.000
162	A	276	ALA	0	0.006	0.014	8.993	-0.220	-0.220	0.000	0.000	0.000	0.000
163	A	277	LEU	0	-0.024	-0.014	10.075	-0.396	-0.396	0.000	0.000	0.000	0.000
164	A	278	PRO	0	-0.007	0.009	11.458	0.092	0.092	0.000	0.000	0.000	0.000
165	A	292	VAL	0	0.058	0.028	22.699	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	293	PRO	0	0.005	0.011	22.732	0.000	0.000	0.000	0.000	0.000	0.000
167	A	294	PHE	0	0.028	-0.019	25.781	0.025	0.025	0.000	0.000	0.000	0.000
168	A	295	ALA	0	0.014	0.017	28.185	0.014	0.014	0.000	0.000	0.000	0.000
169	A	296	TRP	0	0.007	-0.027	26.460	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	297	CYS	0	-0.108	-0.046	25.022	0.025	0.025	0.000	0.000	0.000	0.000
171	A	298	ALA	0	0.074	0.054	25.875	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	299	PRO	0	0.041	0.010	27.276	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	300	GLU	-1	-0.784	-0.879	24.405	0.227	0.227	0.000	0.000	0.000	0.000
174	A	301	SER	0	-0.008	-0.004	22.893	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	302	LEU	0	-0.024	-0.008	23.947	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	303	LYS	1	0.766	0.869	26.426	-0.127	-0.127	0.000	0.000	0.000	0.000
177	A	304	THR	0	-0.022	-0.027	23.756	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	305	ARG	1	0.861	0.951	19.982	0.053	0.053	0.000	0.000	0.000	0.000
179	A	306	THR	0	0.036	0.037	19.518	0.014	0.014	0.000	0.000	0.000	0.000
180	A	307	PHE	0	0.031	0.013	17.819	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	308	SER	0	-0.004	-0.009	18.469	0.067	0.067	0.000	0.000	0.000	0.000
182	A	309	HIS	0	0.076	0.035	17.424	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	310	ALA	0	0.089	0.061	21.718	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	311	SER	0	-0.056	-0.021	22.173	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	312	ASP	-1	-0.715	-0.867	20.115	0.516	0.516	0.000	0.000	0.000	0.000
186	A	313	THR	0	-0.002	-0.007	23.488	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	314	TRP	0	0.014	0.017	26.906	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	315	MET	0	-0.086	-0.032	21.763	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	316	PHE	0	0.027	0.014	27.010	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	317	GLY	0	0.072	0.035	28.501	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	318	VAL	0	-0.074	-0.021	29.833	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	319	THR	0	-0.009	-0.014	28.346	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	320	LEU	0	0.011	-0.005	30.778	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	321	TRP	0	0.029	-0.001	33.885	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	322	GLU	-1	-0.779	-0.872	30.377	0.115	0.115	0.000	0.000	0.000	0.000
196	A	323	MET	0	-0.073	-0.041	32.988	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	324	PHE	0	0.019	-0.008	35.836	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	325	THR	0	-0.045	-0.016	37.798	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	326	TYR	0	-0.068	-0.056	39.591	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	327	GLY	0	0.044	0.019	36.129	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	328	GLN	0	0.029	0.020	36.848	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	329	GLU	-1	-0.843	-0.917	33.759	0.018	0.018	0.000	0.000	0.000	0.000
203	A	330	PRO	0	-0.011	0.003	32.252	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	331	TRP	0	-0.041	-0.035	33.148	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	332	ILE	0	0.030	0.021	35.874	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	333	GLY	0	0.009	0.004	35.802	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	334	LEU	0	-0.049	0.000	35.747	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	335	ASN	0	0.016	-0.007	32.736	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	336	GLY	0	0.049	0.008	30.039	0.012	0.012	0.000	0.000	0.000	0.000
210	A	337	SER	0	-0.028	-0.003	30.995	0.013	0.013	0.000	0.000	0.000	0.000
211	A	338	GLN	0	0.049	0.014	33.409	0.003	0.003	0.000	0.000	0.000	0.000
212	A	339	ILE	0	0.032	0.017	32.016	0.008	0.008	0.000	0.000	0.000	0.000
213	A	340	LEU	0	-0.002	-0.002	30.746	0.012	0.012	0.000	0.000	0.000	0.000
214	A	341	HIS	0	-0.062	-0.039	33.400	0.010	0.010	0.000	0.000	0.000	0.000
215	A	342	LYS	1	0.846	0.905	37.057	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	343	ILE	0	-0.009	0.003	31.324	0.007	0.007	0.000	0.000	0.000	0.000
217	A	344	ASP	-1	-0.842	-0.905	33.735	0.107	0.107	0.000	0.000	0.000	0.000
218	A	345	LYS	1	0.888	0.941	35.698	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	346	GLU	-1	-0.814	-0.893	39.064	0.036	0.036	0.000	0.000	0.000	0.000
220	A	347	GLY	0	-0.030	0.003	38.668	0.003	0.003	0.000	0.000	0.000	0.000
221	A	348	GLU	-1	-0.849	-0.904	39.623	0.062	0.062	0.000	0.000	0.000	0.000
222	A	349	ARG	1	0.785	0.867	35.032	-0.126	-0.126	0.000	0.000	0.000	0.000
223	A	350	LEU	0	0.021	0.027	34.352	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	351	PRO	0	0.044	0.041	38.596	0.010	0.010	0.000	0.000	0.000	0.000
225	A	352	ARG	1	0.825	0.894	41.325	-0.101	-0.101	0.000	0.000	0.000	0.000
226	A	353	PRO	0	-0.018	-0.002	40.238	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	354	GLU	-1	-0.799	-0.884	43.305	0.069	0.069	0.000	0.000	0.000	0.000
228	A	355	ASP	-1	-0.755	-0.872	44.891	0.084	0.084	0.000	0.000	0.000	0.000
229	A	356	CYS	0	-0.033	-0.007	41.306	0.011	0.011	0.000	0.000	0.000	0.000
230	A	357	PRO	0	0.020	0.018	42.286	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	358	GLN	0	-0.002	-0.012	43.104	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	359	ASP	-1	-0.841	-0.931	42.568	0.159	0.159	0.000	0.000	0.000	0.000
233	A	360	ILE	0	0.005	0.006	37.854	0.012	0.012	0.000	0.000	0.000	0.000
234	A	361	TYR	0	-0.012	-0.044	38.342	0.008	0.008	0.000	0.000	0.000	0.000
235	A	362	ASN	0	-0.025	-0.002	39.374	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	363	VAL	0	0.019	0.017	34.455	0.009	0.009	0.000	0.000	0.000	0.000
237	A	364	MET	0	-0.045	-0.003	34.898	0.008	0.008	0.000	0.000	0.000	0.000
238	A	365	VAL	0	0.010	0.001	35.020	0.004	0.004	0.000	0.000	0.000	0.000
239	A	366	GLN	0	-0.030	-0.006	34.631	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	367	CYS	0	-0.068	-0.038	31.084	0.023	0.023	0.000	0.000	0.000	0.000
241	A	368	TRP	0	-0.015	-0.016	31.068	0.004	0.004	0.000	0.000	0.000	0.000
242	A	369	ALA	0	0.068	0.043	33.278	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	370	HIS	0	-0.031	-0.008	32.286	0.022	0.022	0.000	0.000	0.000	0.000
244	A	371	LYS	1	0.837	0.901	30.220	-0.238	-0.238	0.000	0.000	0.000	0.000
245	A	372	PRO	0	-0.034	-0.029	26.026	0.009	0.009	0.000	0.000	0.000	0.000
246	A	373	GLU	-1	-0.791	-0.896	28.198	0.302	0.302	0.000	0.000	0.000	0.000
247	A	374	ASP	-1	-0.867	-0.917	29.993	0.226	0.226	0.000	0.000	0.000	0.000
248	A	375	ARG	1	0.687	0.801	26.584	-0.274	-0.274	0.000	0.000	0.000	0.000
249	A	376	PRO	0	-0.005	0.013	29.605	0.024	0.024	0.000	0.000	0.000	0.000
250	A	377	THR	0	0.017	0.000	25.598	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	378	PHE	0	0.025	-0.007	23.681	-0.035	-0.035	0.000	0.000	0.000	0.000
252	A	379	VAL	0	-0.032	-0.013	25.936	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	380	ALA	0	0.007	0.014	28.430	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	381	LEU	0	0.005	0.001	28.533	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	382	ARG	1	0.758	0.852	29.713	-0.410	-0.410	0.000	0.000	0.000	0.000
256	A	383	ASP	-1	-0.811	-0.889	31.731	0.332	0.332	0.000	0.000	0.000	0.000
257	A	384	PHE	0	0.031	0.006	34.112	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	385	LEU	0	-0.032	-0.022	32.536	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	386	LEU	0	-0.054	-0.024	35.083	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	387	GLU	-1	-0.963	-0.978	37.918	0.219	0.219	0.000	0.000	0.000	0.000
261	A	388	ALA	0	-0.034	-0.011	39.099	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	389	GLN	0	-0.029	0.000	39.090	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	390	PRO	0	-0.015	0.005	41.788	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	391	THR	0	0.009	-0.003	44.968	0.002	0.002	0.000	0.000	0.000	0.000
265	A	392	ASP	-1	-0.805	-0.879	45.983	0.130	0.130	0.000	0.000	0.000	0.000
266	A	393	MET	0	-0.051	-0.017	49.120	0.000	0.000	0.000	0.000	0.000	0.000
267	A	394	ARG	1	0.902	0.945	52.993	-0.091	-0.091	0.000	0.000	0.000	0.000
268	A	395	ALA	0	0.018	0.027	55.998	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	396	LEU	0	-0.058	-0.044	58.927	0.000	0.000	0.000	0.000	0.000	0.000
270	A	397	GLN	0	-0.055	-0.034	62.345	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	398	ASP	-1	-0.811	-0.912	62.659	0.061	0.061	0.000	0.000	0.000	0.000
272	A	399	PHE	0	-0.044	-0.036	60.945	0.000	0.000	0.000	0.000	0.000	0.000
273	A	400	GLU	-1	-0.868	-0.920	62.449	0.044	0.044	0.000	0.000	0.000	0.000
274	A	401	GLU	-1	-0.849	-0.930	63.390	0.048	0.048	0.000	0.000	0.000	0.000
275	A	402	PRO	0	-0.036	-0.024	63.111	0.001	0.001	0.000	0.000	0.000	0.000
276	A	403	ASP	-1	-0.850	-0.898	60.562	0.041	0.041	0.000	0.000	0.000	0.000
277	A	404	LYS	1	0.733	0.855	59.086	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	405	LEU	0	-0.061	-0.025	53.970	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	406	HIS	0	-0.033	-0.023	57.486	0.003	0.003	0.000	0.000	0.000	0.000
280	A	407	ILE	0	-0.005	0.000	57.287	0.004	0.004	0.000	0.000	0.000	0.000
281	A	408	GLN	0	0.031	0.020	59.281	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	409	MET	0	-0.012	-0.008	59.945	0.003	0.003	0.000	0.000	0.000	0.000
283	A	410	ASN	0	-0.050	-0.036	58.746	0.001	0.001	0.000	0.000	0.000	0.000
284	A	411	ASP	-1	-0.698	-0.775	55.722	0.075	0.075	0.000	0.000	0.000	0.000
285	A	412	VAL	0	-0.029	-0.026	50.710	0.002	0.002	0.000	0.000	0.000	0.000
286	A	413	ILE	0	0.008	0.015	51.666	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	414	THR	0	-0.015	-0.017	45.316	0.003	0.003	0.000	0.000	0.000	0.000
288	A	415	VAL	0	-0.040	-0.022	48.641	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	416	ILE	0	-0.054	-0.009	46.400	0.007	0.007	0.000	0.000	0.000	0.000
290	A	417	GLU	-1	-0.858	-0.923	48.204	0.099	0.099	0.000	0.000	0.000	0.000
291	A	418	GLY	0	0.035	0.005	50.983	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	419	ARG	1	0.891	0.965	52.650	-0.089	-0.089	0.000	0.000	0.000	0.000
293	A	420	ALA	0	0.050	0.028	56.436	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	421	GLU	-1	-0.827	-0.936	58.914	0.083	0.083	0.000	0.000	0.000	0.000
295	A	422	ASN	0	-0.045	-0.014	57.072	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	423	TYR	0	0.050	0.026	60.208	0.003	0.003	0.000	0.000	0.000	0.000
297	A	424	TRP	0	-0.025	0.001	58.868	0.001	0.001	0.000	0.000	0.000	0.000
298	A	425	TRP	0	-0.033	-0.012	54.923	0.004	0.004	0.000	0.000	0.000	0.000
299	A	426	ARG	1	0.795	0.862	49.126	-0.081	-0.081	0.000	0.000	0.000	0.000
300	A	427	GLY	0	0.052	0.007	50.468	0.006	0.006	0.000	0.000	0.000	0.000
301	A	428	GLN	0	0.020	0.004	45.727	0.003	0.003	0.000	0.000	0.000	0.000
302	A	429	ASN	0	-0.033	-0.030	50.298	0.008	0.008	0.000	0.000	0.000	0.000
303	A	430	THR	0	-0.064	-0.050	48.127	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	431	ARG	1	0.818	0.890	49.790	-0.065	-0.065	0.000	0.000	0.000	0.000
305	A	432	THR	0	-0.066	-0.037	52.586	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	433	LEU	0	0.013	-0.015	45.783	0.005	0.005	0.000	0.000	0.000	0.000
307	A	434	CYS	0	-0.014	0.007	48.928	0.001	0.001	0.000	0.000	0.000	0.000
308	A	435	VAL	0	0.023	0.021	47.853	0.004	0.004	0.000	0.000	0.000	0.000
309	A	436	GLY	0	0.020	0.004	51.170	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	437	PRO	0	0.002	-0.005	54.056	0.005	0.005	0.000	0.000	0.000	0.000
311	A	438	PHE	0	0.023	0.006	53.838	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	439	PRO	0	0.020	0.017	58.699	0.002	0.002	0.000	0.000	0.000	0.000
313	A	440	ARG	1	0.897	0.949	59.392	-0.074	-0.074	0.000	0.000	0.000	0.000
314	A	441	ASN	0	0.007	-0.022	60.406	0.004	0.004	0.000	0.000	0.000	0.000
315	A	442	VAL	0	0.012	0.034	60.053	0.000	0.000	0.000	0.000	0.000	0.000
316	A	443	VAL	0	-0.022	-0.008	55.968	0.002	0.002	0.000	0.000	0.000	0.000
317	A	444	THR	0	-0.035	-0.027	59.376	0.003	0.003	0.000	0.000	0.000	0.000
318	A	445	SER	0	0.015	0.013	61.884	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	446	VAL	0	-0.037	-0.007	65.329	0.000	0.000	0.000	0.000	0.000	0.000

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