FMO DATABASE

FMODB ID: XMYZX

Calculation Name: 3ZSG-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: tak-715

ligand 3-letter code: T75

PDB ID: 3ZSG

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	T75
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5682479.044189
FMO2-HF: Nuclear repulsion	5541965.723878
FMO2-HF: Total energy	-140513.320311
FMO2-MP2: Total energy	-140922.629985

3D Structure

Snapshot

Ligand structure

T75

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.
-117.687	-87.836	109.444	-39.157	-100.144	0.023

Interactive mode: IFIE and PIEDA for fragment #347(A:400:T75)

Summations of interaction energy for fragment #347(A:400:T75)

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.
-117.687	-87.836	109.444	-39.157	-100.144	-0.023

Interaction energy analysis for fragmet #347(A:400:T75)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : 0.002

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].
1	A	6	PRO	1	0.864	0.903	15.264	-0.045	-0.045	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.098	0.070	18.309	0.018	0.018	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.017	0.017	13.385	-0.028	-0.028	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.047	-0.032	13.322	0.008	0.008	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.958	0.976	15.755	-0.350	-0.350	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.034	0.010	14.881	-0.061	-0.061	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.988	-0.983	15.485	0.741	0.741	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.043	0.008	11.306	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.009	-0.014	9.453	-0.298	-0.298	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.927	0.959	13.168	-0.771	-0.771	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.005	0.028	13.715	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.052	0.010	15.554	0.022	0.022	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.027	-0.007	6.733	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.912	-0.971	13.005	0.329	0.329	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	0.001	9.559	0.022	0.022	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.020	-0.004	10.967	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.879	-0.955	13.127	0.090	0.090	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.781	0.895	11.920	0.382	0.382	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.044	-0.046	8.932	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.013	-0.002	11.507	0.112	0.112	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.019	12.072	0.039	0.039	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.009	0.014	8.586	0.058	0.058	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.003	-0.005	7.891	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.030	-0.017	7.344	0.429	0.429	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.022	0.004	2.406	-1.701	-2.503	8.038	-1.779	-5.457	0.012
26	A	31	GLY	0	0.042	0.010	5.555	-0.792	-0.553	-0.001	-0.010	-0.229	0.000
27	A	32	SER	0	-0.068	-0.045	5.480	0.197	0.197	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.041	0.021	6.150	-0.560	-0.560	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.018	6.893	0.226	0.226	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.046	0.036	2.810	-2.551	-0.207	1.232	-0.635	-2.941	-0.006
31	A	36	GLY	0	0.045	0.018	5.915	0.300	0.300	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.088	-0.041	5.491	-0.695	-0.695	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.057	0.030	2.407	-4.756	-0.676	2.921	-1.298	-5.703	0.008
34	A	39	CYS	0	-0.036	0.009	4.782	-0.709	-0.468	-0.001	-0.014	-0.227	0.000
35	A	40	ALA	0	0.031	0.027	4.149	-0.330	-0.087	0.000	-0.020	-0.223	0.000
36	A	41	ALA	0	0.004	0.001	6.000	-0.187	-0.187	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.030	-0.013	8.938	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.708	-0.831	9.966	-0.348	-0.348	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.037	-0.038	11.806	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.956	14.517	0.122	0.122	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.015	-0.017	12.189	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.001	0.016	14.725	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.023	0.023	9.296	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.973	5.025	0.717	0.717	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.024	0.006	5.399	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.008	0.000	2.475	-1.559	0.240	4.267	-1.818	-4.249	0.012
47	A	52	VAL	0	0.004	-0.005	2.442	-6.276	-4.662	1.784	-1.220	-2.178	-0.019
48	A	53	LYS	1	0.897	0.955	1.988	-33.316	-28.519	11.758	-5.055	-11.500	0.069
49	A	54	LYS	1	0.892	0.970	4.175	-2.955	-2.669	0.007	-0.066	-0.228	0.001
50	A	55	LEU	0	0.006	-0.006	5.595	0.591	0.591	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.008	-0.005	7.947	-0.642	-0.642	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.864	0.923	9.894	-1.020	-1.020	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.078	0.053	11.195	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.062	-0.001	12.263	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.005	0.027	15.195	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.016	-0.018	16.707	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.111	0.050	17.264	0.052	0.052	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.000	0.003	14.452	0.020	0.020	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.087	-0.037	11.447	0.078	0.078	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.054	0.035	12.816	0.103	0.103	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.824	0.909	13.905	-0.233	-0.233	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.885	0.933	10.339	-0.719	-0.719	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.035	0.023	9.225	0.182	0.182	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.021	0.023	9.136	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.782	0.857	10.685	-0.477	-0.477	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.911	-0.958	4.515	4.331	4.502	-0.001	-0.013	-0.157	0.000
67	A	72	LEU	0	-0.008	-0.008	6.391	-0.315	-0.315	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.886	0.933	7.424	-0.234	-0.234	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.013	0.017	7.735	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.006	-0.018	2.342	-0.487	-0.951	2.850	-0.348	-2.038	-0.005
71	A	76	LYS	1	0.776	0.870	6.193	0.062	0.062	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.038	-0.016	8.970	0.010	0.010	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.065	-0.020	7.818	0.080	0.080	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.918	0.964	8.790	0.285	0.285	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.101	0.050	10.950	0.050	0.050	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.822	-0.905	11.330	-0.516	-0.516	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.013	-0.007	11.939	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.011	-0.002	8.567	0.051	0.051	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.055	-0.015	2.638	-1.220	-0.456	1.312	-0.347	-1.728	0.000
80	A	85	GLY	0	0.091	0.041	5.506	0.197	0.197	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.080	-0.024	3.384	-1.693	-1.043	0.031	-0.150	-0.531	-0.001
82	A	87	LEU	0	0.000	-0.006	5.243	0.480	0.567	-0.001	-0.003	-0.084	0.000
83	A	88	ASP	-1	-0.832	-0.912	5.937	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.009	0.006	5.590	-0.580	-0.580	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.023	-0.008	7.655	0.167	0.167	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.005	-0.029	10.157	0.183	0.183	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.012	-0.003	12.952	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.041	0.007	15.834	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.938	0.958	17.956	-0.238	-0.238	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.004	0.006	20.741	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.078	0.034	19.208	0.037	0.037	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.943	-0.984	20.919	0.239	0.239	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.936	-0.963	21.151	0.288	0.288	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.077	-0.022	12.836	0.062	0.062	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.037	-0.039	16.844	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.917	-0.944	12.656	1.086	1.086	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.021	0.001	7.574	-0.198	-0.198	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.016	0.007	6.971	0.693	0.693	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.011	2.685	-2.253	-0.559	0.720	-0.553	-1.861	0.001
100	A	105	VAL	0	0.009	0.005	2.894	-3.254	-0.969	0.698	-1.000	-1.984	-0.010
101	A	106	THR	0	0.020	0.000	2.408	-3.714	-0.258	3.277	-1.341	-5.392	0.000
102	A	107	HIS	0	0.091	0.036	4.095	0.134	0.649	0.003	-0.095	-0.423	0.000
103	A	108	LEU	0	-0.089	-0.040	2.267	-9.675	-5.097	4.502	-2.897	-6.184	-0.010
104	A	109	MET	0	-0.004	-0.003	2.045	-10.480	-11.499	12.933	-4.145	-7.769	0.034
105	A	110	GLY	0	0.016	0.000	1.798	-14.235	-17.475	13.615	-4.726	-5.649	-0.048
106	A	111	ALA	0	-0.013	-0.002	4.277	-0.583	-0.008	0.009	0.015	-0.600	0.000
107	A	112	ASP	-1	-0.770	-0.891	6.451	-0.861	-0.861	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.032	0.013	8.464	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.018	0.003	10.477	0.108	0.108	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.062	-0.022	6.558	-0.200	-0.200	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.026	0.010	9.941	0.036	0.036	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.024	0.003	12.804	0.054	0.054	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.910	0.956	11.986	0.687	0.687	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.018	-0.017	15.078	0.030	0.030	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.034	0.004	18.199	0.055	0.055	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.917	0.963	20.306	0.195	0.195	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.015	0.019	17.978	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.011	-0.019	22.039	0.016	0.016	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.745	-0.872	24.511	-0.209	-0.209	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.848	-0.920	26.271	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.004	-0.015	17.764	0.007	0.007	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.015	21.507	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.013	0.003	22.727	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.063	0.039	17.939	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.005	-0.006	16.130	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.032	18.436	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.032	-0.024	20.675	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.039	0.015	15.481	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.031	-0.005	16.148	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.021	17.291	0.004	0.004	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.803	0.900	17.467	0.359	0.359	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.032	0.010	14.820	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.057	-0.040	15.237	0.005	0.005	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.881	0.941	16.905	0.233	0.233	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.025	0.031	12.431	0.016	0.016	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.021	0.019	11.625	0.020	0.020	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.096	-0.066	14.841	0.033	0.033	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.061	-0.031	17.927	0.024	0.024	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.001	0.005	15.290	0.013	0.013	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.972	-0.998	17.310	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.044	-0.006	12.306	0.027	0.027	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.037	-0.032	16.113	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.031	-0.028	9.825	0.071	0.071	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.897	0.931	13.150	0.042	0.042	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.839	-0.924	11.843	-0.196	-0.196	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.031	0.026	12.369	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.832	0.913	10.958	0.346	0.346	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.046	0.017	12.938	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.056	-0.039	9.244	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	155	ASN	0	0.009	0.001	8.097	-0.144	-0.144	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.032	-0.009	9.659	0.036	0.036	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.046	0.025	6.790	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.012	-0.012	8.720	0.022	0.022	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.068	-0.025	9.351	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.927	-0.992	10.251	-0.650	-0.650	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.935	-0.935	12.877	-0.382	-0.382	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.109	-0.067	13.811	0.025	0.025	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.847	-0.889	12.373	-0.441	-0.441	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.027	11.631	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.841	0.926	7.292	0.931	0.931	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.026	-0.020	9.937	0.044	0.044	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.030	-0.011	5.586	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	168	ASP	-1	-0.900	-0.941	5.590	0.010	0.010	0.000	0.000	0.000	0.000
164	A	169	PHE	0	-0.040	-0.037	2.674	-9.253	-2.146	8.792	-3.374	-12.525	-0.030
165	A	170	GLY	0	0.102	0.054	4.221	0.200	0.406	0.000	-0.062	-0.143	0.000
166	A	171	LEU	0	-0.087	-0.080	2.049	-4.043	-10.556	28.971	-6.398	-16.061	-0.011
167	A	172	ALA	0	-0.059	-0.013	4.022	0.207	0.959	0.001	-0.068	-0.684	0.000
168	A	173	ARG	1	0.783	0.848	2.417	-2.446	0.418	1.727	-1.683	-2.908	-0.020
169	A	174	HIS	0	0.019	0.078	4.434	0.614	1.156	0.000	-0.054	-0.488	0.000
170	A	175	THR	0	-0.004	-0.031	4.910	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.808	-0.892	6.060	-1.069	-1.069	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.767	-0.873	7.830	-1.056	-1.056	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.834	-0.909	10.170	-0.292	-0.292	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.043	-0.017	11.585	0.118	0.118	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.038	-0.040	11.426	0.067	0.067	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.026	0.018	14.021	0.037	0.037	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.028	-0.001	13.426	0.015	0.015	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.059	-0.020	16.052	0.018	0.018	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.046	0.018	15.563	0.016	0.016	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.042	-0.030	13.161	0.009	0.009	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.797	0.892	15.382	0.135	0.135	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.032	-0.012	18.356	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.002	-0.027	16.594	0.001	0.001	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.859	0.949	13.685	0.121	0.121	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.037	0.024	19.334	0.005	0.005	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.041	0.013	22.131	0.012	0.012	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.771	-0.876	23.627	-0.076	-0.076	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.011	-0.009	18.104	0.015	0.015	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.062	-0.029	20.599	0.012	0.012	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.057	-0.018	22.337	0.010	0.010	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.060	-0.023	22.552	0.010	0.010	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.018	0.000	23.886	0.006	0.006	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.031	-0.023	21.024	0.004	0.004	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.016	-0.017	24.621	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.010	0.007	20.796	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.060	0.025	23.706	0.003	0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.086	0.013	20.386	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.013	21.080	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.071	-0.033	18.994	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.698	-0.844	16.991	-0.193	-0.193	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.005	0.007	19.227	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.001	0.008	21.855	0.001	0.001	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.014	17.791	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.006	0.003	19.588	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.049	0.023	20.957	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.097	-0.050	21.130	0.005	0.005	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.008	16.730	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.021	20.408	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.005	22.959	0.001	0.001	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.846	-0.900	18.614	-0.308	-0.308	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.005	0.006	17.598	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.014	0.017	21.271	0.004	0.004	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.089	-0.060	24.750	0.007	0.007	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.005	0.012	21.460	0.009	0.009	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.887	0.937	22.035	0.171	0.171	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.031	0.027	20.156	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.007	0.005	22.508	0.017	0.017	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.013	-0.023	24.212	0.016	0.016	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.036	0.021	23.190	0.002	0.002	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.003	0.006	24.066	0.011	0.011	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.014	-0.030	23.619	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.891	-0.944	23.845	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.043	0.005	20.726	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.022	0.005	24.869	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.871	-0.926	27.460	-0.089	-0.089	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.060	0.022	22.969	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.006	0.002	26.237	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.928	0.964	28.384	0.052	0.052	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.042	-0.018	27.049	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.024	0.018	25.061	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.015	29.484	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.912	0.961	32.985	0.085	0.085	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.023	0.026	30.009	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.000	-0.014	30.402	0.001	0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.010	0.024	33.563	0.003	0.003	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.007	-0.009	34.906	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.003	-0.014	34.354	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.049	0.043	36.668	0.003	0.003	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.031	-0.003	39.028	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.874	-0.931	37.847	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.029	0.018	32.459	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.021	0.000	36.159	0.003	0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.897	0.952	38.258	0.038	0.038	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.762	0.848	33.789	0.058	0.058	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.017	0.021	33.873	0.002	0.002	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.040	0.020	34.176	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.035	0.018	33.387	0.004	0.004	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.892	-0.964	35.482	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.010	0.009	34.721	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.033	0.012	33.162	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.894	0.943	35.042	0.008	0.008	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.033	-0.023	38.137	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.011	0.023	34.565	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.011	-0.005	33.653	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.030	-0.026	37.621	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.051	-0.023	40.710	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.059	-0.011	35.490	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.048	-0.023	40.229	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.011	0.002	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.017	-0.009	36.140	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.015	0.007	39.664	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.875	0.923	35.623	0.097	0.097	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.057	-0.022	35.875	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.014	-0.004	37.625	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.086	0.026	31.052	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.031	0.027	34.904	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.035	-0.027	36.999	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.041	-0.016	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.007	28.085	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.025	0.026	32.504	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.048	-0.033	33.305	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.027	-0.003	30.705	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	0.004	31.426	0.018	0.018	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.001	33.151	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.018	0.013	33.080	0.004	0.004	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.054	0.028	29.178	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.020	30.827	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.777	-0.855	32.947	-0.122	-0.122	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.000	0.006	26.873	0.004	0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	-0.007	26.745	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.911	-0.940	29.865	-0.104	-0.104	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.831	0.902	31.279	0.130	0.130	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.010	24.612	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.040	-0.009	25.532	0.005	0.005	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.007	0.012	28.504	0.009	0.009	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.005	-0.002	29.136	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.797	-0.895	29.387	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.040	0.040	26.470	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.789	-0.875	28.407	-0.067	-0.067	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.738	0.858	30.994	0.067	0.067	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.700	0.847	24.622	0.102	0.102	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.011	26.886	0.004	0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.053	0.005	25.068	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.076	0.028	21.181	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.022	0.010	23.157	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.016	-0.016	25.141	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.008	-0.013	25.110	0.003	0.003	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.018	-0.004	21.875	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.035	0.038	26.091	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.113	-0.057	29.277	0.005	0.005	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.019	-0.007	30.486	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.089	-0.072	26.292	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.000	-0.008	24.432	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.002	0.010	27.941	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.099	-0.052	27.404	0.001	0.001	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.016	-0.023	23.648	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.115	-0.064	25.183	0.005	0.005	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.808	-0.909	25.577	-0.194	-0.194	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.097	-0.041	25.765	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.975	-0.984	26.701	-0.162	-0.162	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.933	21.560	-0.299	-0.299	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.773	-0.856	21.095	-0.242	-0.242	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.009	18.052	0.021	0.021	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.032	18.990	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.010	15.780	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.891	-0.935	17.218	-0.200	-0.200	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.037	-0.029	17.952	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.013	0.016	12.204	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.835	-0.884	17.616	0.024	0.024	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.035	0.005	15.805	0.039	0.039	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.028	-0.038	18.150	0.035	0.035	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.013	-0.024	13.762	0.021	0.021	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.697	-0.828	15.324	0.251	0.251	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.100	-0.025	19.155	0.017	0.017	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.932	0.977	20.209	-0.098	-0.098	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.897	-0.940	21.746	0.211	0.211	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.028	-0.017	20.309	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.001	-0.012	22.674	0.030	0.030	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.004	19.299	0.008	0.008	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.950	19.667	0.351	0.351	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.861	-0.919	20.936	0.182	0.182	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.013	-0.010	16.414	0.000	0.000	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.897	0.976	16.128	-0.441	-0.441	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.036	0.009	16.490	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.009	16.850	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.041	11.203	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.015	-0.004	13.282	-0.038	-0.038	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.864	-0.932	15.523	0.076	0.076	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.927	-0.958	11.752	-0.115	-0.115	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.027	-0.012	10.538	-0.081	-0.081	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.032	-0.014	12.431	-0.075	-0.075	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.040	-0.016	15.407	-0.045	-0.045	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.006	8.899	-0.044	-0.044	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.028	-0.014	13.214	0.045	0.045	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.034	11.451	-0.058	-0.058	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.952	10.185	-0.454	-0.454	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:400:T75)