FMO DATABASE

FMODB ID: XRZ8X

Calculation Name: 3DS6-C-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

ligand 3-letter code: A17

PDB ID: 3DS6

Chain ID: C

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5742723.654732
FMO2-HF: Nuclear repulsion	5602534.131808
FMO2-HF: Total energy	-140189.522924
FMO2-MP2: Total energy	-140599.361489

3D Structure

Snapshot

Ligand structure

A17

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.
-136.569	-101.176	98.217	-35.258	-98.354	0.002

Interactive mode: IFIE and PIEDA for fragment #347(C:361:A17)

Summations of interaction energy for fragment #347(C:361:A17)

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.
-136.569	-101.176	98.217	-35.258	-98.354	-0.002

Interaction energy analysis for fragmet #347(C:361:A17)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.019

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	C	6	PRO	1	0.844	0.907	16.575	0.509	0.509	0.000	0.000	0.000	0.000
2	C	7	THR	0	0.107	0.059	19.755	-0.037	-0.037	0.000	0.000	0.000	0.000
3	C	8	PHE	0	0.015	0.013	13.895	0.048	0.048	0.000	0.000	0.000	0.000
4	C	9	TYR	0	-0.046	-0.028	14.784	0.049	0.049	0.000	0.000	0.000	0.000
5	C	10	ARG	1	0.954	0.969	16.725	0.383	0.383	0.000	0.000	0.000	0.000
6	C	11	GLN	0	0.048	0.017	15.401	0.062	0.062	0.000	0.000	0.000	0.000
7	C	12	GLU	-1	-0.990	-0.989	16.425	-0.279	-0.279	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.028	0.003	11.339	0.130	0.130	0.000	0.000	0.000	0.000
9	C	14	ASN	0	0.000	-0.004	9.397	0.027	0.027	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.936	0.966	13.462	0.081	0.081	0.000	0.000	0.000	0.000
11	C	16	THR	0	0.025	0.027	13.598	-0.131	-0.131	0.000	0.000	0.000	0.000
12	C	17	ILE	0	0.034	0.000	15.386	0.069	0.069	0.000	0.000	0.000	0.000
13	C	18	TRP	0	-0.021	-0.010	6.726	-0.213	-0.213	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.914	-0.962	13.631	-0.473	-0.473	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.014	-0.009	10.583	-0.202	-0.202	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.026	0.003	11.870	0.171	0.171	0.000	0.000	0.000	0.000
17	C	22	GLU	-1	-0.882	-0.947	14.445	0.118	0.118	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.787	0.873	12.886	0.462	0.462	0.000	0.000	0.000	0.000
19	C	24	TYR	0	-0.049	-0.037	10.291	0.173	0.173	0.000	0.000	0.000	0.000
20	C	25	GLN	0	0.005	0.010	12.876	-0.021	-0.021	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.005	-0.013	13.236	0.094	0.094	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.025	0.014	9.348	0.302	0.302	0.000	0.000	0.000	0.000
23	C	28	SER	0	0.023	0.004	8.410	-0.228	-0.228	0.000	0.000	0.000	0.000
24	C	29	PRO	0	-0.057	-0.008	7.418	0.482	0.482	0.000	0.000	0.000	0.000
25	C	30	VAL	0	0.016	0.000	2.434	-1.349	-0.199	1.204	-0.447	-1.907	0.003
26	C	31	GLY	0	0.059	0.019	3.107	-0.723	0.486	0.216	-0.482	-0.943	0.002
27	C	32	SER	0	-0.057	-0.039	3.852	-1.133	-0.868	0.026	-0.070	-0.221	0.001
28	C	33	GLY	0	0.004	0.016	7.125	-0.143	-0.143	0.000	0.000	0.000	0.000
29	C	34	ALA	0	-0.035	-0.007	6.139	-0.226	-0.226	0.000	0.000	0.000	0.000
30	C	35	TYR	0	0.031	0.002	2.087	-7.162	-1.955	2.748	-1.910	-6.046	-0.011
31	C	36	GLY	0	-0.010	0.007	4.110	-0.666	-0.362	0.000	-0.065	-0.239	0.000
32	C	37	SER	0	-0.073	-0.052	6.469	0.569	0.569	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.040	0.017	3.005	-2.996	-0.700	0.318	-0.672	-1.942	0.005
34	C	39	CYS	0	-0.048	0.015	5.268	0.397	0.589	-0.001	-0.011	-0.180	0.000
35	C	40	ALA	0	0.014	0.016	4.947	-0.162	-0.162	0.000	0.000	0.000	0.000
36	C	41	ALA	0	0.005	-0.019	6.567	-0.837	-0.837	0.000	0.000	0.000	0.000
37	C	42	PHE	0	-0.039	-0.009	9.892	0.760	0.760	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.719	-0.833	11.437	-0.279	-0.279	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.008	-0.010	13.226	0.027	0.027	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.888	0.954	15.891	0.178	0.178	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.009	-0.034	12.659	0.051	0.051	0.000	0.000	0.000	0.000
42	C	47	GLY	0	-0.018	0.011	15.095	0.075	0.075	0.000	0.000	0.000	0.000
43	C	48	LEU	0	0.022	0.020	9.742	0.346	0.346	0.000	0.000	0.000	0.000
44	C	49	ARG	1	0.962	0.986	8.460	-5.164	-5.164	0.000	0.000	0.000	0.000
45	C	50	VAL	0	0.002	0.001	6.040	0.746	0.746	0.000	0.000	0.000	0.000
46	C	51	ALA	0	-0.017	0.006	2.622	-0.314	1.620	0.740	-0.771	-1.903	0.005
47	C	52	VAL	0	0.009	0.002	3.740	-3.867	-2.985	0.031	-0.232	-0.681	-0.001
48	C	53	LYS	1	0.885	0.939	2.387	3.123	6.656	3.516	-1.948	-5.101	0.016
49	C	54	LYS	1	0.906	0.971	3.923	0.467	0.669	0.005	-0.008	-0.199	0.000
50	C	55	LEU	0	-0.007	-0.002	5.933	0.383	0.383	0.000	0.000	0.000	0.000
51	C	56	SER	0	-0.015	-0.017	8.805	0.478	0.478	0.000	0.000	0.000	0.000
52	C	57	ARG	1	0.933	0.966	12.121	1.043	1.043	0.000	0.000	0.000	0.000
53	C	58	PRO	0	0.046	0.018	10.953	0.083	0.083	0.000	0.000	0.000	0.000
54	C	59	PHE	0	0.056	0.021	12.739	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	60	GLN	0	0.037	0.023	16.031	0.125	0.125	0.000	0.000	0.000	0.000
56	C	61	SER	0	0.012	-0.002	16.921	0.097	0.097	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.057	0.037	16.303	-0.142	-0.142	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.018	0.008	13.305	-0.088	-0.088	0.000	0.000	0.000	0.000
59	C	64	HIS	0	-0.100	-0.048	12.232	-0.149	-0.149	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.023	0.019	11.419	-0.353	-0.353	0.000	0.000	0.000	0.000
61	C	66	LYS	1	0.921	0.987	11.817	1.172	1.172	0.000	0.000	0.000	0.000
62	C	67	ARG	1	0.925	0.967	6.883	2.025	2.025	0.000	0.000	0.000	0.000
63	C	68	THR	0	-0.027	-0.010	6.864	-0.804	-0.804	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.005	0.007	7.291	-0.741	-0.741	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.833	0.918	5.133	2.497	2.497	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.819	-0.897	1.909	-29.102	-29.382	13.478	-5.611	-7.587	-0.059
67	C	72	LEU	0	-0.011	-0.022	3.468	-1.411	-0.742	0.022	-0.289	-0.401	-0.003
68	C	73	ARG	1	0.918	0.964	6.032	2.382	2.382	0.000	0.000	0.000	0.000
69	C	74	LEU	0	-0.029	-0.007	2.626	-0.439	0.362	0.575	-0.221	-1.155	-0.001
70	C	75	LEU	0	-0.029	-0.013	2.020	-1.876	-0.090	4.138	-1.245	-4.679	0.000
71	C	76	LYS	1	0.862	0.948	4.785	2.986	3.050	-0.001	-0.008	-0.055	0.000
72	C	77	HIS	0	-0.033	-0.017	7.653	0.375	0.375	0.000	0.000	0.000	0.000
73	C	78	MET	0	-0.067	-0.022	5.046	0.591	0.591	0.000	0.000	0.000	0.000
74	C	79	LYS	1	0.908	0.952	7.809	1.071	1.071	0.000	0.000	0.000	0.000
75	C	80	HIS	0	0.062	0.029	10.042	0.217	0.217	0.000	0.000	0.000	0.000
76	C	81	GLU	-1	-0.874	-0.932	10.357	1.163	1.163	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.028	-0.020	9.721	0.143	0.143	0.000	0.000	0.000	0.000
78	C	83	VAL	0	-0.029	-0.009	5.653	0.293	0.293	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.081	-0.014	2.183	-5.271	-1.327	2.161	-1.573	-4.532	0.011
80	C	85	GLY	0	0.061	0.005	4.865	-0.661	-0.405	-0.001	-0.015	-0.240	0.000
81	C	86	LEU	0	-0.088	-0.041	4.591	-0.582	-0.397	-0.001	-0.006	-0.178	0.000
82	C	87	LEU	0	-0.024	0.010	7.001	0.732	0.732	0.000	0.000	0.000	0.000
83	C	88	ASP	-1	-0.836	-0.920	7.643	-0.877	-0.877	0.000	0.000	0.000	0.000
84	C	89	VAL	0	-0.007	0.019	7.101	-0.978	-0.978	0.000	0.000	0.000	0.000
85	C	90	PHE	0	-0.010	-0.004	8.634	0.499	0.499	0.000	0.000	0.000	0.000
86	C	91	THR	0	0.018	-0.016	10.685	-0.191	-0.191	0.000	0.000	0.000	0.000
87	C	92	PRO	0	-0.027	0.004	13.368	0.099	0.099	0.000	0.000	0.000	0.000
88	C	93	ALA	0	-0.032	-0.007	16.123	0.105	0.105	0.000	0.000	0.000	0.000
89	C	94	ARG	1	0.956	0.974	18.184	0.492	0.492	0.000	0.000	0.000	0.000
90	C	95	SER	0	0.004	-0.046	20.401	0.032	0.032	0.000	0.000	0.000	0.000
91	C	96	LEU	0	0.068	0.038	20.191	-0.074	-0.074	0.000	0.000	0.000	0.000
92	C	97	GLU	-1	-0.905	-0.910	21.271	-0.728	-0.728	0.000	0.000	0.000	0.000
93	C	98	GLU	-1	-0.931	-0.978	20.684	-0.664	-0.664	0.000	0.000	0.000	0.000
94	C	99	PHE	0	-0.107	-0.048	13.164	-0.043	-0.043	0.000	0.000	0.000	0.000
95	C	100	ASN	0	-0.033	-0.044	16.315	-0.044	-0.044	0.000	0.000	0.000	0.000
96	C	101	ASP	-1	-0.897	-0.925	12.565	-1.318	-1.318	0.000	0.000	0.000	0.000
97	C	102	VAL	0	-0.007	-0.008	7.653	0.109	0.109	0.000	0.000	0.000	0.000
98	C	103	TYR	0	0.001	-0.006	6.904	-0.095	-0.095	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.015	0.003	2.449	-1.240	0.139	0.972	-0.457	-1.894	0.000
100	C	105	VAL	0	0.028	0.016	2.843	-3.348	-1.711	0.286	-0.780	-1.143	-0.010
101	C	106	THR	0	0.041	-0.006	2.413	-9.765	-5.291	3.428	-2.394	-5.508	-0.024
102	C	107	HIS	0	0.079	0.031	4.345	1.044	1.534	-0.001	-0.072	-0.418	0.000
103	C	108	LEU	0	-0.047	-0.021	2.340	-13.459	-10.710	8.081	-3.336	-7.493	0.001
104	C	109	MET	0	-0.011	0.008	1.911	-11.732	-17.503	14.268	-2.690	-5.807	0.044
105	C	110	GLY	0	-0.019	-0.023	2.202	-14.028	-13.193	4.602	-1.604	-3.833	0.023
106	C	111	ALA	0	0.025	0.027	2.883	-5.720	-4.166	5.421	-1.191	-5.784	-0.002
107	C	112	ASP	-1	-0.804	-0.935	2.118	-7.561	-6.712	7.076	-1.227	-6.698	-0.032
108	C	113	LEU	0	0.007	0.015	3.183	1.223	1.150	0.104	0.399	-0.430	-0.001
109	C	114	ASN	0	-0.004	-0.008	6.121	0.268	0.268	0.000	0.000	0.000	0.000
110	C	115	ASN	0	-0.090	-0.039	4.611	0.282	0.394	-0.001	-0.004	-0.108	0.000
111	C	116	ILE	0	0.052	0.021	6.649	0.358	0.358	0.000	0.000	0.000	0.000
112	C	117	VAL	0	-0.023	-0.004	8.793	0.089	0.089	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.940	0.972	9.418	-0.168	-0.168	0.000	0.000	0.000	0.000
114	C	119	CYS	0	-0.056	-0.045	11.320	-0.010	-0.010	0.000	0.000	0.000	0.000
115	C	120	GLN	0	-0.020	0.012	11.871	0.091	0.091	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.896	0.965	13.764	-1.782	-1.782	0.000	0.000	0.000	0.000
117	C	122	LEU	0	0.030	-0.005	14.204	0.074	0.074	0.000	0.000	0.000	0.000
118	C	123	THR	0	0.015	0.023	17.455	-0.093	-0.093	0.000	0.000	0.000	0.000
119	C	124	ASP	-1	-0.733	-0.918	18.885	0.629	0.629	0.000	0.000	0.000	0.000
120	C	125	ASP	-1	-0.800	-0.905	20.242	0.721	0.721	0.000	0.000	0.000	0.000
121	C	126	HIS	0	-0.063	-0.022	15.737	0.092	0.092	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.023	0.017	15.846	0.087	0.087	0.000	0.000	0.000	0.000
123	C	128	GLN	0	-0.021	-0.015	16.452	0.052	0.052	0.000	0.000	0.000	0.000
124	C	129	PHE	0	0.044	0.038	14.690	-0.036	-0.036	0.000	0.000	0.000	0.000
125	C	130	LEU	0	-0.010	-0.015	10.653	0.058	0.058	0.000	0.000	0.000	0.000
126	C	131	ILE	0	0.008	-0.013	13.277	0.019	0.019	0.000	0.000	0.000	0.000
127	C	132	TYR	0	-0.067	-0.074	15.102	0.004	0.004	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.072	0.012	12.340	0.133	0.133	0.000	0.000	0.000	0.000
129	C	134	ILE	0	-0.045	-0.005	10.988	0.017	0.017	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.013	-0.014	13.246	-0.112	-0.112	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.890	0.942	15.201	-0.943	-0.943	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.013	-0.002	11.405	-0.107	-0.107	0.000	0.000	0.000	0.000
133	C	138	LEU	0	-0.064	-0.042	10.073	-0.191	-0.191	0.000	0.000	0.000	0.000
134	C	139	LYS	1	0.870	0.951	12.047	-0.368	-0.368	0.000	0.000	0.000	0.000
135	C	140	TYR	0	0.048	0.055	9.266	-0.097	-0.097	0.000	0.000	0.000	0.000
136	C	141	ILE	0	0.012	0.008	6.837	-0.161	-0.161	0.000	0.000	0.000	0.000
137	C	142	HIS	0	-0.093	-0.074	9.685	-0.165	-0.165	0.000	0.000	0.000	0.000
138	C	143	SER	0	-0.024	-0.031	12.473	-0.053	-0.053	0.000	0.000	0.000	0.000
139	C	144	ALA	0	-0.037	-0.004	10.073	-0.043	-0.043	0.000	0.000	0.000	0.000
140	C	145	ASP	-1	-0.936	-0.962	12.032	-0.760	-0.760	0.000	0.000	0.000	0.000
141	C	146	ILE	0	-0.085	-0.026	6.305	-0.247	-0.247	0.000	0.000	0.000	0.000
142	C	147	ILE	0	-0.042	-0.033	9.669	0.215	0.215	0.000	0.000	0.000	0.000
143	C	148	HIS	0	-0.035	-0.031	6.355	-1.149	-1.149	0.000	0.000	0.000	0.000
144	C	149	ARG	1	0.832	0.904	7.959	0.685	0.685	0.000	0.000	0.000	0.000
145	C	150	ASP	-1	-0.934	-0.977	9.064	-0.114	-0.114	0.000	0.000	0.000	0.000
146	C	151	LEU	0	0.043	0.044	9.289	0.243	0.243	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.928	0.959	9.331	-0.148	-0.148	0.000	0.000	0.000	0.000
148	C	153	PRO	0	0.061	0.021	8.273	0.180	0.180	0.000	0.000	0.000	0.000
149	C	154	SER	0	-0.021	0.002	5.285	0.032	0.032	0.000	0.000	0.000	0.000
150	C	155	ASN	0	-0.033	-0.020	5.023	-0.040	0.174	-0.001	-0.005	-0.209	0.000
151	C	156	LEU	0	-0.009	0.010	4.752	1.120	1.329	-0.001	-0.017	-0.191	0.000
152	C	157	ALA	0	0.026	0.016	2.236	-3.648	-2.976	3.912	-1.530	-3.054	0.005
153	C	158	VAL	0	-0.008	-0.009	2.984	1.561	-0.064	0.130	2.011	-0.515	-0.001
154	C	159	ASN	0	-0.023	-0.019	5.932	0.705	0.705	0.000	0.000	0.000	0.000
155	C	160	GLU	-1	-0.976	-1.005	7.788	2.191	2.191	0.000	0.000	0.000	0.000
156	C	161	ASP	-1	-0.931	-0.946	11.293	2.354	2.354	0.000	0.000	0.000	0.000
157	C	162	CYS	0	-0.127	-0.070	10.861	-0.594	-0.594	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.819	-0.873	9.608	3.155	3.155	0.000	0.000	0.000	0.000
159	C	164	LEU	0	-0.006	-0.023	7.658	0.895	0.895	0.000	0.000	0.000	0.000
160	C	165	LYS	1	0.875	0.927	5.098	-2.534	-2.534	0.000	0.000	0.000	0.000
161	C	166	ILE	0	-0.016	0.004	6.022	0.309	0.309	0.000	0.000	0.000	0.000
162	C	167	LEU	0	-0.020	-0.022	2.389	-4.585	-0.523	2.767	-1.482	-5.347	0.012
163	C	168	ASP	-1	-0.931	-0.985	1.818	-9.033	-11.941	13.546	-5.182	-5.456	0.032
164	C	169	PHE	0	0.030	0.026	2.287	-4.826	-4.150	1.290	1.126	-3.092	-0.006
165	C	170	GLY	0	0.039	0.015	2.988	-3.962	-2.726	0.163	-0.586	-0.814	-0.006
166	C	171	LEU	0	-0.036	-0.007	1.995	-1.009	-0.986	3.001	-0.653	-2.371	-0.005
167	C	172	ALA	0	-0.017	-0.015	6.033	0.591	0.591	0.000	0.000	0.000	0.000
168	C	173	ARG	1	0.940	0.976	6.649	0.033	0.033	0.000	0.000	0.000	0.000
169	C	174	HIS	0	-0.003	-0.006	11.172	-0.009	-0.009	0.000	0.000	0.000	0.000
170	C	175	THR	0	-0.010	-0.015	14.185	0.065	0.065	0.000	0.000	0.000	0.000
171	C	176	ASP	-1	-0.978	-1.002	17.526	-0.634	-0.634	0.000	0.000	0.000	0.000
172	C	177	ASP	-1	-0.896	-0.914	18.616	-0.337	-0.337	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.879	-0.957	14.103	-0.534	-0.534	0.000	0.000	0.000	0.000
174	C	179	MET	0	-0.056	-0.025	16.397	-0.004	-0.004	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.048	-0.047	18.126	0.050	0.050	0.000	0.000	0.000	0.000
176	C	181	GLY	0	0.037	0.020	21.898	-0.002	-0.002	0.000	0.000	0.000	0.000
177	C	182	TYR	0	-0.024	-0.036	22.180	0.000	0.000	0.000	0.000	0.000	0.000
178	C	183	VAL	0	-0.022	0.034	17.962	0.015	0.015	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.031	0.024	14.743	0.022	0.022	0.000	0.000	0.000	0.000
180	C	185	THR	0	-0.028	-0.027	14.428	0.030	0.030	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.880	0.959	15.880	0.150	0.150	0.000	0.000	0.000	0.000
182	C	187	TRP	0	-0.017	0.002	15.086	0.014	0.014	0.000	0.000	0.000	0.000
183	C	188	TYR	0	-0.023	-0.045	13.437	-0.002	-0.002	0.000	0.000	0.000	0.000
184	C	189	ARG	1	0.957	0.987	14.721	0.273	0.273	0.000	0.000	0.000	0.000
185	C	190	ALA	0	0.038	0.031	17.239	0.014	0.014	0.000	0.000	0.000	0.000
186	C	191	PRO	0	0.058	0.016	19.197	-0.044	-0.044	0.000	0.000	0.000	0.000
187	C	192	GLU	-1	-0.783	-0.886	19.897	-0.121	-0.121	0.000	0.000	0.000	0.000
188	C	193	ILE	0	-0.007	-0.006	15.308	-0.030	-0.030	0.000	0.000	0.000	0.000
189	C	194	MET	0	-0.090	-0.038	19.387	-0.042	-0.042	0.000	0.000	0.000	0.000
190	C	195	LEU	0	-0.050	-0.026	21.908	-0.015	-0.015	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.005	-0.010	18.782	-0.006	-0.006	0.000	0.000	0.000	0.000
192	C	197	TRP	0	-0.046	-0.002	21.803	0.004	0.004	0.000	0.000	0.000	0.000
193	C	198	MET	0	0.033	0.009	22.627	0.011	0.011	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.001	0.008	18.432	-0.052	-0.052	0.000	0.000	0.000	0.000
195	C	200	TYR	0	-0.020	-0.003	14.576	-0.013	-0.013	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.091	0.083	17.799	-0.031	-0.031	0.000	0.000	0.000	0.000
197	C	202	GLN	0	0.098	0.022	13.783	0.025	0.025	0.000	0.000	0.000	0.000
198	C	203	THR	0	-0.007	-0.027	15.153	0.067	0.067	0.000	0.000	0.000	0.000
199	C	204	VAL	0	-0.041	-0.023	13.905	0.060	0.060	0.000	0.000	0.000	0.000
200	C	205	ASP	-1	-0.675	-0.841	11.064	0.031	0.031	0.000	0.000	0.000	0.000
201	C	206	ILE	0	-0.018	-0.012	14.053	0.101	0.101	0.000	0.000	0.000	0.000
202	C	207	TRP	0	0.001	0.010	17.184	0.035	0.035	0.000	0.000	0.000	0.000
203	C	208	SER	0	-0.022	-0.020	14.406	0.011	0.011	0.000	0.000	0.000	0.000
204	C	209	VAL	0	0.003	0.006	14.805	0.045	0.045	0.000	0.000	0.000	0.000
205	C	210	GLY	0	0.029	0.008	16.056	0.037	0.037	0.000	0.000	0.000	0.000
206	C	211	CYS	0	-0.085	-0.040	16.545	-0.013	-0.013	0.000	0.000	0.000	0.000
207	C	212	ILE	0	0.022	0.017	10.992	0.001	0.001	0.000	0.000	0.000	0.000
208	C	213	MET	0	0.017	0.035	14.714	0.032	0.032	0.000	0.000	0.000	0.000
209	C	214	ALA	0	0.018	0.003	16.979	0.007	0.007	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.831	-0.890	14.095	0.236	0.236	0.000	0.000	0.000	0.000
211	C	216	LEU	0	-0.053	-0.026	12.127	0.021	0.021	0.000	0.000	0.000	0.000
212	C	217	LEU	0	-0.015	-0.005	16.056	0.015	0.015	0.000	0.000	0.000	0.000
213	C	218	THR	0	-0.067	-0.036	19.849	-0.017	-0.017	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.043	0.034	17.508	0.000	0.000	0.000	0.000	0.000	0.000
215	C	220	ARG	1	0.865	0.921	17.985	-0.257	-0.257	0.000	0.000	0.000	0.000
216	C	221	THR	0	-0.010	0.006	15.377	-0.006	-0.006	0.000	0.000	0.000	0.000
217	C	222	LEU	0	0.001	0.005	17.676	-0.010	-0.010	0.000	0.000	0.000	0.000
218	C	223	PHE	0	-0.033	-0.010	19.763	-0.019	-0.019	0.000	0.000	0.000	0.000
219	C	224	PRO	0	0.024	0.004	19.377	-0.025	-0.025	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.008	0.005	20.594	-0.004	-0.004	0.000	0.000	0.000	0.000
221	C	226	THR	0	0.022	-0.010	21.789	-0.007	-0.007	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.939	-1.022	24.033	-0.125	-0.125	0.000	0.000	0.000	0.000
223	C	228	HIS	0	0.021	0.026	21.987	0.038	0.038	0.000	0.000	0.000	0.000
224	C	229	ILE	0	0.019	0.013	25.417	0.016	0.016	0.000	0.000	0.000	0.000
225	C	230	ASP	-1	-0.842	-0.906	26.087	0.000	0.000	0.000	0.000	0.000	0.000
226	C	231	GLN	0	0.032	-0.011	21.340	0.012	0.012	0.000	0.000	0.000	0.000
227	C	232	LEU	0	-0.016	0.010	25.049	0.015	0.015	0.000	0.000	0.000	0.000
228	C	233	LYS	1	0.946	0.953	27.623	0.037	0.037	0.000	0.000	0.000	0.000
229	C	234	LEU	0	-0.041	-0.010	24.166	0.016	0.016	0.000	0.000	0.000	0.000
230	C	235	ILE	0	0.039	0.019	23.487	0.017	0.017	0.000	0.000	0.000	0.000
231	C	236	LEU	0	-0.009	-0.007	26.652	0.013	0.013	0.000	0.000	0.000	0.000
232	C	237	ARG	1	0.897	0.960	29.555	-0.033	-0.033	0.000	0.000	0.000	0.000
233	C	238	LEU	0	0.025	0.015	25.386	0.010	0.010	0.000	0.000	0.000	0.000
234	C	239	VAL	0	-0.023	-0.029	26.918	0.007	0.007	0.000	0.000	0.000	0.000
235	C	240	GLY	0	0.009	0.014	29.775	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	241	THR	0	0.002	-0.019	31.923	-0.005	-0.005	0.000	0.000	0.000	0.000
237	C	242	PRO	0	-0.021	0.005	30.747	0.005	0.005	0.000	0.000	0.000	0.000
238	C	243	GLY	0	0.042	0.014	32.619	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	244	ALA	0	0.034	0.002	34.442	-0.009	-0.009	0.000	0.000	0.000	0.000
240	C	245	GLU	-1	-0.912	-0.957	34.378	-0.092	-0.092	0.000	0.000	0.000	0.000
241	C	246	LEU	0	-0.009	-0.010	28.455	-0.013	-0.013	0.000	0.000	0.000	0.000
242	C	247	LEU	0	0.004	0.007	30.459	-0.015	-0.015	0.000	0.000	0.000	0.000
243	C	248	LYS	1	0.920	0.955	32.042	0.122	0.122	0.000	0.000	0.000	0.000
244	C	249	LYS	1	0.932	0.977	26.397	0.112	0.112	0.000	0.000	0.000	0.000
245	C	250	ILE	0	0.008	0.016	27.831	-0.023	-0.023	0.000	0.000	0.000	0.000
246	C	251	SER	0	-0.050	-0.024	27.804	0.008	0.008	0.000	0.000	0.000	0.000
247	C	252	SER	0	0.011	-0.025	27.327	-0.011	-0.011	0.000	0.000	0.000	0.000
248	C	253	GLU	-1	-0.907	-0.967	29.764	-0.162	-0.162	0.000	0.000	0.000	0.000
249	C	254	SER	0	0.071	0.076	31.399	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	255	ALA	0	0.003	-0.026	28.755	0.014	0.014	0.000	0.000	0.000	0.000
251	C	256	ARG	1	0.894	0.968	30.745	0.171	0.171	0.000	0.000	0.000	0.000
252	C	257	ASN	0	0.018	0.012	33.429	0.015	0.015	0.000	0.000	0.000	0.000
253	C	258	TYR	0	0.048	0.024	32.144	0.011	0.011	0.000	0.000	0.000	0.000
254	C	259	ILE	0	-0.015	0.001	29.786	0.013	0.013	0.000	0.000	0.000	0.000
255	C	260	GLN	0	-0.005	-0.027	33.796	0.015	0.015	0.000	0.000	0.000	0.000
256	C	261	SER	0	-0.114	-0.036	36.998	0.005	0.005	0.000	0.000	0.000	0.000
257	C	262	LEU	0	-0.043	-0.017	33.235	0.006	0.006	0.000	0.000	0.000	0.000
258	C	263	THR	0	-0.021	-0.011	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
259	C	264	GLN	0	0.014	0.008	37.897	0.001	0.001	0.000	0.000	0.000	0.000
260	C	265	MET	0	-0.020	-0.012	33.362	0.011	0.011	0.000	0.000	0.000	0.000
261	C	266	PRO	0	-0.006	0.013	36.439	-0.006	-0.006	0.000	0.000	0.000	0.000
262	C	267	LYS	1	0.920	0.973	29.330	-0.091	-0.091	0.000	0.000	0.000	0.000
263	C	268	MET	0	-0.062	-0.015	30.379	0.001	0.001	0.000	0.000	0.000	0.000
264	C	269	ASN	0	0.050	0.017	32.801	0.013	0.013	0.000	0.000	0.000	0.000
265	C	270	PHE	0	0.048	0.024	26.312	0.004	0.004	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.036	0.027	29.003	0.020	0.020	0.000	0.000	0.000	0.000
267	C	272	ASN	0	-0.069	-0.048	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.034	-0.011	26.585	0.003	0.003	0.000	0.000	0.000	0.000
269	C	274	PHE	0	-0.004	-0.009	22.804	0.008	0.008	0.000	0.000	0.000	0.000
270	C	275	ILE	0	-0.005	0.010	27.029	0.020	0.020	0.000	0.000	0.000	0.000
271	C	276	GLY	0	-0.029	-0.021	28.673	0.004	0.004	0.000	0.000	0.000	0.000
272	C	277	ALA	0	0.016	0.023	24.262	0.030	0.030	0.000	0.000	0.000	0.000
273	C	278	ASN	0	0.043	0.024	24.661	-0.061	-0.061	0.000	0.000	0.000	0.000
274	C	279	PRO	0	0.003	-0.004	26.517	-0.011	-0.011	0.000	0.000	0.000	0.000
275	C	280	LEU	0	0.028	0.004	26.826	-0.019	-0.019	0.000	0.000	0.000	0.000
276	C	281	ALA	0	0.075	0.031	22.686	-0.010	-0.010	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.043	-0.008	24.372	-0.019	-0.019	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.878	-0.945	26.384	0.192	0.192	0.000	0.000	0.000	0.000
279	C	284	LEU	0	0.017	0.008	21.338	-0.027	-0.027	0.000	0.000	0.000	0.000
280	C	285	LEU	0	-0.030	-0.030	20.684	-0.019	-0.019	0.000	0.000	0.000	0.000
281	C	286	GLU	-1	-0.880	-0.967	23.860	0.114	0.114	0.000	0.000	0.000	0.000
282	C	287	LYS	1	0.898	0.963	26.081	-0.210	-0.210	0.000	0.000	0.000	0.000
283	C	288	MET	0	-0.029	0.007	19.461	-0.017	-0.017	0.000	0.000	0.000	0.000
284	C	289	LEU	0	-0.024	-0.002	21.037	-0.028	-0.028	0.000	0.000	0.000	0.000
285	C	290	VAL	0	-0.021	-0.001	24.350	-0.017	-0.017	0.000	0.000	0.000	0.000
286	C	291	LEU	0	0.028	-0.007	24.636	-0.013	-0.013	0.000	0.000	0.000	0.000
287	C	292	ASP	-1	-0.865	-0.950	25.275	-0.078	-0.078	0.000	0.000	0.000	0.000
288	C	293	SER	0	0.028	0.011	21.368	0.013	0.013	0.000	0.000	0.000	0.000
289	C	294	ASP	-1	-0.972	-0.986	22.773	-0.125	-0.125	0.000	0.000	0.000	0.000
290	C	295	LYS	1	0.833	0.924	25.406	0.023	0.023	0.000	0.000	0.000	0.000
291	C	296	ARG	1	0.733	0.874	19.921	0.023	0.023	0.000	0.000	0.000	0.000
292	C	297	ILE	0	0.008	0.033	22.015	-0.017	-0.017	0.000	0.000	0.000	0.000
293	C	298	THR	0	0.042	0.004	19.472	0.019	0.019	0.000	0.000	0.000	0.000
294	C	299	ALA	0	0.081	0.029	15.845	0.025	0.025	0.000	0.000	0.000	0.000
295	C	300	ALA	0	0.003	0.008	17.857	0.046	0.046	0.000	0.000	0.000	0.000
296	C	301	GLN	0	0.005	-0.004	19.884	0.009	0.009	0.000	0.000	0.000	0.000
297	C	302	ALA	0	-0.058	-0.053	20.196	0.009	0.009	0.000	0.000	0.000	0.000
298	C	303	LEU	0	-0.010	-0.005	18.016	0.036	0.036	0.000	0.000	0.000	0.000
299	C	304	ALA	0	0.014	0.020	22.063	0.014	0.014	0.000	0.000	0.000	0.000
300	C	305	HIS	0	-0.087	-0.047	25.170	0.022	0.022	0.000	0.000	0.000	0.000
301	C	306	ALA	0	0.069	0.019	25.952	0.031	0.031	0.000	0.000	0.000	0.000
302	C	307	TYR	0	-0.068	-0.036	20.237	0.028	0.028	0.000	0.000	0.000	0.000
303	C	308	PHE	0	0.011	0.006	19.496	0.049	0.049	0.000	0.000	0.000	0.000
304	C	309	ALA	0	-0.021	-0.008	23.421	0.009	0.009	0.000	0.000	0.000	0.000
305	C	310	GLN	0	-0.086	-0.054	23.496	-0.011	-0.011	0.000	0.000	0.000	0.000
306	C	311	TYR	0	-0.047	-0.024	19.488	0.077	0.077	0.000	0.000	0.000	0.000
307	C	312	HIS	0	-0.063	-0.022	22.281	-0.027	-0.027	0.000	0.000	0.000	0.000
308	C	313	ASP	-1	-0.795	-0.903	23.587	0.374	0.374	0.000	0.000	0.000	0.000
309	C	314	PRO	0	-0.104	-0.059	23.196	-0.003	-0.003	0.000	0.000	0.000	0.000
310	C	315	ASP	-1	-0.951	-0.963	23.548	0.165	0.165	0.000	0.000	0.000	0.000
311	C	316	ASP	-1	-0.925	-0.942	19.631	0.587	0.587	0.000	0.000	0.000	0.000
312	C	317	GLU	-1	-0.816	-0.850	18.302	0.539	0.539	0.000	0.000	0.000	0.000
313	C	318	PRO	0	0.011	0.004	16.021	-0.077	-0.077	0.000	0.000	0.000	0.000
314	C	319	VAL	0	0.005	0.001	15.640	0.027	0.027	0.000	0.000	0.000	0.000
315	C	320	ALA	0	-0.009	-0.027	12.591	-0.007	-0.007	0.000	0.000	0.000	0.000
316	C	321	ASP	-1	-0.936	-0.943	14.511	-0.553	-0.553	0.000	0.000	0.000	0.000
317	C	322	PRO	0	-0.010	-0.012	13.614	-0.106	-0.106	0.000	0.000	0.000	0.000
318	C	323	TYR	0	0.003	-0.008	7.888	-0.247	-0.247	0.000	0.000	0.000	0.000
319	C	324	ASP	-1	-0.853	-0.920	12.443	-1.176	-1.176	0.000	0.000	0.000	0.000
320	C	325	GLN	0	-0.015	-0.020	10.692	-0.295	-0.295	0.000	0.000	0.000	0.000
321	C	326	SER	0	-0.017	-0.007	13.175	0.012	0.012	0.000	0.000	0.000	0.000
322	C	327	PHE	0	-0.014	-0.032	8.778	0.042	0.042	0.000	0.000	0.000	0.000
323	C	328	GLU	-1	-0.851	-0.943	9.960	-1.999	-1.999	0.000	0.000	0.000	0.000
324	C	329	SER	0	0.002	-0.009	14.039	0.037	0.037	0.000	0.000	0.000	0.000
325	C	330	ARG	1	0.883	0.955	17.381	1.023	1.023	0.000	0.000	0.000	0.000
326	C	331	ASP	-1	-0.910	-0.944	18.127	-0.849	-0.849	0.000	0.000	0.000	0.000
327	C	332	LEU	0	-0.039	-0.016	17.306	-0.084	-0.084	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.044	0.022	20.044	-0.017	-0.017	0.000	0.000	0.000	0.000
329	C	334	ILE	0	-0.049	-0.037	18.044	-0.080	-0.080	0.000	0.000	0.000	0.000
330	C	335	ASP	-1	-0.906	-0.952	18.945	-0.925	-0.925	0.000	0.000	0.000	0.000
331	C	336	GLU	-1	-0.790	-0.926	19.999	-0.896	-0.896	0.000	0.000	0.000	0.000
332	C	337	TRP	0	-0.013	0.003	13.647	-0.161	-0.161	0.000	0.000	0.000	0.000
333	C	338	LYS	1	0.861	0.958	15.253	0.930	0.930	0.000	0.000	0.000	0.000
334	C	339	SER	0	0.023	-0.016	16.308	-0.108	-0.108	0.000	0.000	0.000	0.000
335	C	340	LEU	0	0.020	0.034	14.804	-0.025	-0.025	0.000	0.000	0.000	0.000
336	C	341	THR	0	-0.047	-0.033	10.893	-0.206	-0.206	0.000	0.000	0.000	0.000
337	C	342	TYR	0	0.009	-0.013	13.380	-0.042	-0.042	0.000	0.000	0.000	0.000
338	C	343	ASP	-1	-0.845	-0.925	15.888	-1.169	-1.169	0.000	0.000	0.000	0.000
339	C	344	GLU	-1	-0.842	-0.898	11.467	-1.908	-1.908	0.000	0.000	0.000	0.000
340	C	345	VAL	0	-0.088	-0.041	10.969	-0.162	-0.162	0.000	0.000	0.000	0.000
341	C	346	ILE	0	-0.043	-0.015	13.017	0.118	0.118	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.108	-0.090	16.364	0.096	0.096	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.028	-0.011	10.383	-0.125	-0.125	0.000	0.000	0.000	0.000
344	C	349	VAL	0	-0.037	-0.016	14.362	0.144	0.144	0.000	0.000	0.000	0.000
345	C	350	PRO	0	-0.081	-0.043	12.911	-0.119	-0.119	0.000	0.000	0.000	0.000
346	C	351	PRO	-1	-0.901	-0.943	11.883	-0.223	-0.223	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(C:361:A17)