FMO DATABASE

FMODB ID: 16NKZ

Calculation Name: 2X3E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X3E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYR2

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4428377.745518
FMO2-HF: Nuclear repulsion	4311393.326636
FMO2-HF: Total energy	-116984.418882
FMO2-MP2: Total energy	-117327.263407

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-331.269	-333.208	51.102	-23.644	-25.515	-0.223

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.881

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	5	ALA	0	0.021	0.017	3.768	-7.013	-4.297	-0.020	-1.408	-1.287	0.006
4	A	6	VAL	0	-0.020	-0.011	6.019	4.260	4.260	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.022	-0.021	8.993	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	8	CYS	0	-0.045	-0.027	11.531	0.340	0.340	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.072	0.043	14.148	0.841	0.841	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.030	-0.012	16.529	-0.505	-0.505	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.026	0.015	19.278	0.520	0.520	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.064	-0.036	21.768	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.011	-0.017	24.369	0.238	0.238	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.017	0.016	27.335	-0.161	-0.161	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.011	0.005	30.548	0.077	0.077	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.925	-0.961	33.124	-8.307	-8.307	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.002	0.015	36.319	0.178	0.178	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.016	0.007	37.500	-0.213	-0.213	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.003	0.007	39.615	0.222	0.222	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.003	-0.045	41.379	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.034	-0.005	43.725	-0.104	-0.104	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.857	-0.907	45.876	-6.600	-6.600	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.019	0.020	44.803	0.068	0.068	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.040	0.023	43.170	0.081	0.081	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.078	-0.047	46.751	0.076	0.076	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.007	-0.005	50.009	0.122	0.122	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.842	-0.878	46.296	-6.938	-6.938	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.042	-0.022	46.002	0.030	0.030	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.931	-0.933	50.578	-5.814	-5.814	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.067	-0.038	48.867	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.013	-0.020	51.119	0.069	0.069	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.728	-0.878	47.697	-6.892	-6.892	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.001	-0.002	48.204	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	34	TRP	0	-0.008	-0.009	45.586	-0.133	-0.133	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.045	0.034	43.687	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.019	0.022	43.888	-0.239	-0.239	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.027	-0.003	43.768	-0.183	-0.183	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.906	0.967	40.597	7.567	7.567	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.008	-0.010	39.516	-0.182	-0.182	0.000	0.000	0.000	0.000
38	A	40	GLY	0	-0.009	0.014	39.208	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.045	-0.009	37.162	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.854	0.914	39.667	7.319	7.319	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.074	-0.037	37.101	0.386	0.386	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.832	0.906	36.136	7.731	7.731	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.016	0.011	33.447	0.197	0.197	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.032	-0.024	34.748	-0.148	-0.148	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.010	-0.026	32.515	0.053	0.053	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.008	0.009	34.330	0.044	0.044	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.916	-0.956	36.707	-8.613	-8.613	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.028	0.005	31.603	-0.265	-0.265	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.057	0.018	30.456	0.122	0.122	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.001	-0.043	25.811	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.049	0.012	24.614	-0.464	-0.464	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.871	-0.926	25.096	-10.997	-10.997	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.029	-0.009	26.832	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.032	-0.003	21.501	-0.306	-0.306	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.003	0.013	21.872	-0.560	-0.560	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.920	0.975	22.939	10.574	10.574	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.005	0.002	22.148	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.044	0.013	18.443	-0.454	-0.454	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.009	-0.019	18.935	-0.557	-0.557	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.051	-0.019	20.944	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.012	0.004	17.440	-0.090	-0.090	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.005	0.002	14.620	-0.773	-0.773	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.018	-0.007	17.342	-0.266	-0.266	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.074	-0.028	19.169	-0.302	-0.302	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.028	0.003	14.083	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.043	-0.001	15.534	-0.651	-0.651	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.050	-0.018	10.855	-0.662	-0.662	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.867	-0.930	14.907	-15.220	-15.220	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.822	0.883	12.787	18.506	18.506	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.016	0.013	9.913	-0.859	-0.859	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.807	-0.888	6.185	-38.232	-38.232	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.020	-0.014	8.991	1.592	1.592	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.028	-0.015	10.640	0.333	0.333	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.006	0.010	12.291	0.710	0.710	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.032	-0.003	14.950	0.276	0.276	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.003	0.010	18.379	0.095	0.095	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.007	-0.027	19.826	0.563	0.563	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.041	-0.033	23.495	-0.164	-0.164	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.037	-0.026	26.628	0.460	0.460	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.026	0.034	26.124	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.794	-0.903	26.823	-11.047	-11.047	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.063	-0.033	26.619	0.429	0.429	0.000	0.000	0.000	0.000
83	A	85	CYM	-1	-0.675	-0.738	28.559	-9.777	-9.777	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.059	-0.022	27.294	-0.481	-0.481	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.036	-0.013	24.179	0.337	0.337	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.033	0.010	21.116	0.181	0.181	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.020	-0.023	22.863	0.416	0.416	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.005	-0.003	17.532	0.098	0.098	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.004	0.003	19.064	-0.249	-0.249	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.904	0.954	20.048	11.135	11.135	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.010	0.000	19.715	0.226	0.226	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.050	0.025	16.852	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.020	-0.011	18.596	0.013	0.013	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.821	0.893	21.170	11.731	11.731	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.026	0.001	17.782	0.389	0.389	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.018	0.002	19.631	-0.256	-0.256	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.037	-0.017	14.352	-0.469	-0.469	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.001	-0.012	16.519	-0.519	-0.519	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.031	-0.016	16.241	-0.229	-0.229	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.008	0.016	12.859	-0.889	-0.889	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.004	0.014	9.228	1.587	1.587	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.018	-0.007	12.842	-0.360	-0.360	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.058	-0.028	12.241	0.944	0.944	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.680	-0.847	17.011	-14.722	-14.722	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.050	-0.024	16.193	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.005	-0.007	19.285	0.509	0.509	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.034	0.003	21.532	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.048	0.028	23.386	0.145	0.145	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.012	-0.002	24.787	-0.383	-0.383	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.043	-0.016	21.629	-0.077	-0.077	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.007	0.000	20.892	-0.753	-0.753	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.084	0.022	17.538	-0.894	-0.894	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.015	0.012	17.257	-1.071	-1.071	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.011	-0.032	16.264	-1.291	-1.291	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.002	-0.001	15.328	-1.100	-1.100	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.002	-0.003	12.921	-1.761	-1.761	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.005	0.015	11.423	-2.366	-2.366	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.041	-0.004	11.149	-2.163	-2.163	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.039	0.002	8.819	-2.165	-2.165	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.042	0.011	7.340	-4.325	-4.325	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.027	-0.030	6.281	-5.440	-5.440	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.042	-0.016	6.168	-3.595	-3.595	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.011	0.021	2.840	-6.691	-4.718	0.201	-0.869	-1.305	-0.002
124	A	126	SER	0	-0.023	-0.024	1.763	-41.035	-45.971	18.447	-7.072	-6.439	-0.079
125	A	127	ALA	0	-0.066	-0.036	2.670	-7.710	-5.135	0.800	-1.149	-2.225	-0.018
126	A	128	GLY	0	-0.024	-0.006	2.516	4.370	5.645	1.734	-1.355	-1.654	0.004
127	A	129	LEU	0	-0.061	-0.034	3.459	7.748	7.533	0.025	0.602	-0.412	0.001
128	A	130	ALA	0	-0.024	-0.006	3.491	8.181	8.383	0.000	-0.056	-0.146	0.000
129	A	131	ASP	-1	-0.811	-0.889	1.738	-145.614	-154.126	28.609	-11.155	-8.942	-0.132
130	A	132	SER	0	-0.059	-0.035	3.091	8.111	7.891	0.023	0.382	-0.184	0.000
131	A	133	ALA	0	-0.028	-0.017	6.642	0.878	0.878	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.008	0.022	9.390	1.111	1.111	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.036	0.005	13.038	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.020	-0.024	14.582	0.772	0.772	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.022	0.025	18.356	0.022	0.022	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.027	-0.029	20.880	0.419	0.419	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.746	-0.854	23.993	-11.997	-11.997	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.048	-0.019	27.308	0.316	0.316	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.086	0.026	29.006	0.233	0.233	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.014	-0.019	32.826	0.345	0.345	0.000	0.000	0.000	0.000
141	A	143	HIS	1	0.811	0.896	32.730	9.591	9.591	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.060	-0.040	33.289	0.088	0.088	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.011	0.003	36.344	0.079	0.079	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.818	-0.909	39.072	-7.011	-7.011	0.000	0.000	0.000	0.000
145	A	147	PRO	0	-0.004	-0.008	42.699	0.010	0.010	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.042	0.023	44.704	0.078	0.078	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.789	-0.862	42.597	-7.347	-7.347	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.961	0.973	43.748	6.358	6.358	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.080	-0.051	42.917	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.061	-0.060	38.590	-0.185	-0.185	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.796	0.859	38.832	7.086	7.086	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.028	-0.001	40.419	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.073	-0.024	35.932	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.029	-0.020	32.383	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.050	0.027	33.500	0.288	0.288	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.817	-0.855	30.923	-9.770	-9.770	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.011	-0.017	28.511	0.147	0.147	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.018	-0.007	23.516	-0.245	-0.245	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.009	-0.007	22.346	0.368	0.368	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.029	-0.020	17.889	-0.384	-0.384	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.013	0.002	14.092	0.600	0.600	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.008	0.009	11.390	-0.505	-0.505	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.039	-0.019	8.498	0.687	0.687	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.817	0.854	6.772	29.748	29.748	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.045	0.020	2.879	-0.597	0.539	0.947	-0.609	-1.473	0.005
166	A	168	GLY	0	-0.004	-0.014	3.803	6.091	6.405	0.001	-0.060	-0.255	0.000
167	A	169	ASP	-1	-0.881	-0.929	2.860	-35.790	-34.114	0.336	-0.884	-1.128	-0.008
168	A	170	ALA	0	-0.020	-0.032	4.353	0.844	0.921	-0.001	-0.011	-0.065	0.000
169	A	171	GLU	-1	-0.959	-0.971	5.755	-17.798	-17.798	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.781	-0.845	7.570	-27.504	-27.504	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.890	-0.958	10.125	-16.141	-16.141	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.012	0.001	11.985	-0.853	-0.853	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.014	0.014	7.714	-1.300	-1.300	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.074	-0.040	9.181	2.522	2.522	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.003	0.001	9.057	-1.337	-1.337	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.006	0.002	10.711	0.049	0.049	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.048	0.017	10.545	0.482	0.482	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.793	-0.854	15.056	-12.866	-12.866	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.000	0.008	15.534	-0.139	-0.139	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.025	0.019	19.911	0.142	0.142	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.032	-0.016	23.296	-0.111	-0.111	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.791	-0.899	26.373	-9.514	-9.514	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.008	0.017	30.122	0.156	0.156	0.000	0.000	0.000	0.000
184	A	186	HIS	0	-0.031	-0.015	31.443	0.374	0.374	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.028	-0.017	33.905	0.484	0.484	0.000	0.000	0.000	0.000
186	A	188	PHE	0	-0.023	-0.011	32.949	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.945	-0.952	33.928	-8.341	-8.341	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.017	0.013	35.586	0.185	0.185	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.053	-0.034	32.236	0.131	0.131	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.021	-0.022	33.774	-0.205	-0.205	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.089	0.043	33.295	0.253	0.253	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.036	0.012	34.217	-0.211	-0.211	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.035	0.021	34.244	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.013	0.012	35.697	0.215	0.215	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.005	-0.007	38.254	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.968	0.959	40.466	7.581	7.581	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.000	0.002	42.123	0.043	0.043	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.753	-0.865	41.707	-7.568	-7.568	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.680	0.748	34.205	8.902	8.902	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.048	-0.021	41.278	0.021	0.021	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.051	-0.022	44.577	0.133	0.133	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.010	0.009	42.363	0.081	0.081	0.000	0.000	0.000	0.000
203	A	205	GLN	0	-0.050	-0.035	43.137	0.018	0.018	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.002	0.002	39.885	0.040	0.040	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.017	-0.005	41.956	0.086	0.086	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.073	-0.043	36.135	0.198	0.198	0.000	0.000	0.000	0.000
207	A	209	TYR	0	0.045	0.018	38.092	-0.223	-0.223	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.031	-0.021	33.814	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.867	0.928	37.289	8.381	8.381	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.010	-0.015	36.444	-0.269	-0.269	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.838	-0.898	38.682	-7.364	-7.364	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.012	-0.011	39.535	-0.128	-0.128	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.910	0.946	39.769	6.747	6.747	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.024	0.009	39.854	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.001	0.005	34.426	-0.203	-0.203	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.053	-0.028	35.522	-0.206	-0.206	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.030	0.010	36.067	-0.167	-0.167	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.027	0.007	33.153	-0.300	-0.300	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.019	0.005	31.721	-0.282	-0.282	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.016	-0.005	31.151	-0.311	-0.311	0.000	0.000	0.000	0.000
221	A	223	THR	0	0.059	0.047	31.468	-0.159	-0.159	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.027	-0.001	28.708	-0.504	-0.504	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.023	-0.001	26.654	-0.506	-0.506	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.001	-0.016	26.334	-0.350	-0.350	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.879	-0.948	27.075	-10.118	-10.118	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.111	-0.062	22.402	-0.475	-0.475	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.002	-0.007	22.265	-0.568	-0.568	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.907	0.952	22.351	10.319	10.319	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.878	0.931	21.400	11.880	11.880	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.031	-0.017	16.692	-0.378	-0.378	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.039	-0.014	18.140	-0.429	-0.429	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.823	-0.916	19.855	-11.417	-11.417	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.761	0.876	15.893	14.376	14.376	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.036	-0.008	13.779	-0.524	-0.524	0.000	0.000	0.000	0.000
235	A	237	GLY	0	-0.022	0.006	16.025	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	TRP	0	-0.070	-0.036	16.055	0.134	0.134	0.000	0.000	0.000	0.000
237	A	239	GLN	0	-0.029	-0.029	21.016	0.444	0.444	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.047	0.011	24.245	-0.276	-0.276	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.008	0.001	26.353	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.822	-0.904	22.626	-10.937	-10.937	0.000	0.000	0.000	0.000
241	A	243	LEU	0	0.002	0.020	21.361	-0.463	-0.463	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.021	-0.003	22.858	0.153	0.153	0.000	0.000	0.000	0.000
243	A	245	HIS	0	0.020	0.007	22.339	0.169	0.169	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.040	0.037	22.947	-0.542	-0.542	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.006	-0.008	22.694	0.440	0.440	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.011	0.014	23.658	-0.527	-0.527	0.000	0.000	0.000	0.000
247	A	249	HIS	0	-0.013	-0.023	25.844	0.389	0.389	0.000	0.000	0.000	0.000
248	A	250	GLN	0	0.007	0.002	26.866	0.770	0.770	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.015	0.011	30.181	0.246	0.246	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.006	-0.048	32.256	0.416	0.416	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.054	0.019	34.830	-0.194	-0.194	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.875	0.918	36.520	7.334	7.334	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.001	-0.002	32.287	0.044	0.044	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.007	0.023	30.663	-0.123	-0.123	0.000	0.000	0.000	0.000
255	A	257	ALA	0	0.042	0.008	32.635	-0.124	-0.124	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.009	0.001	35.097	0.054	0.054	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.004	0.001	28.735	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.033	-0.017	30.888	-0.097	-0.097	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.904	-0.949	31.901	-8.127	-8.127	0.000	0.000	0.000	0.000
260	A	262	GLN	0	-0.058	-0.028	32.235	0.036	0.036	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.098	-0.040	27.081	-0.105	-0.105	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.932	-0.949	30.481	-8.517	-8.517	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.086	-0.037	27.470	-0.100	-0.100	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.005	-0.011	30.643	0.154	0.154	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.053	0.005	31.711	-0.269	-0.269	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.971	-0.974	32.435	-8.998	-8.998	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.852	0.919	27.390	9.916	9.916	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.045	-0.014	27.904	-0.510	-0.510	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.032	-0.010	25.852	0.258	0.258	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.021	-0.042	28.657	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.030	0.013	29.682	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.019	0.018	32.520	0.132	0.132	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.001	0.003	33.973	0.186	0.186	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.846	-0.950	34.744	-8.933	-8.933	0.000	0.000	0.000	0.000
275	A	277	VAL	0	-0.020	-0.008	30.591	0.012	0.012	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.031	0.026	33.670	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.045	-0.021	31.151	-0.617	-0.617	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.047	0.013	28.505	0.011	0.011	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.003	-0.003	26.874	-0.394	-0.394	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.011	0.033	22.399	-0.287	-0.287	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.003	0.005	22.779	-0.675	-0.675	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.038	-0.020	24.571	-0.090	-0.090	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.030	0.015	20.826	0.101	0.101	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.011	0.020	20.233	0.109	0.109	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.006	-0.002	22.274	0.188	0.188	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.011	0.006	25.736	0.303	0.303	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.006	-0.008	19.658	0.223	0.223	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.008	0.004	23.887	0.141	0.141	0.000	0.000	0.000	0.000
289	A	291	HIS	0	-0.013	-0.010	25.499	0.153	0.153	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.044	0.011	26.790	0.321	0.321	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.004	-0.005	22.731	0.237	0.237	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.873	0.947	26.245	11.065	11.065	0.000	0.000	0.000	0.000
293	A	295	GLN	0	-0.051	-0.023	29.600	0.447	0.447	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.006	0.015	28.328	0.263	0.263	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.047	-0.022	27.593	0.041	0.041	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.092	-0.034	22.442	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.958	0.975	23.555	11.564	11.564	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.849	-0.935	20.448	-14.044	-14.044	0.000	0.000	0.000	0.000
299	A	301	GLY	0	-0.028	-0.023	17.666	0.394	0.394	0.000	0.000	0.000	0.000
300	A	302	GLY	0	-0.075	-0.035	18.737	0.201	0.201	0.000	0.000	0.000	0.000
301	A	303	ASN	0	-0.039	-0.024	18.589	-1.300	-1.300	0.000	0.000	0.000	0.000
302	A	304	MET	0	0.002	0.010	18.373	0.537	0.537	0.000	0.000	0.000	0.000
303	A	305	VAL	0	0.020	0.013	18.260	-0.708	-0.708	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.021	0.007	17.209	0.650	0.650	0.000	0.000	0.000	0.000
305	A	307	THR	0	-0.001	-0.015	20.401	-0.185	-0.185	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.076	0.013	22.796	0.305	0.305	0.000	0.000	0.000	0.000
307	A	309	PHE	0	0.037	0.005	24.438	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.005	0.005	27.182	0.161	0.161	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.024	0.016	28.930	0.052	0.052	0.000	0.000	0.000	0.000
310	A	312	GLY	0	0.002	0.025	28.017	-0.504	-0.504	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.001	-0.006	29.354	0.193	0.193	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.029	-0.021	24.377	-0.366	-0.366	0.000	0.000	0.000	0.000
313	A	315	TRP	0	0.048	0.011	23.647	0.473	0.473	0.000	0.000	0.000	0.000
314	A	316	GLY	0	0.012	-0.003	20.703	-0.458	-0.458	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.008	-0.019	19.751	0.625	0.625	0.000	0.000	0.000	0.000
316	A	318	VAL	0	-0.005	0.001	13.872	-0.559	-0.559	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.018	0.026	15.112	0.823	0.823	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.021	0.005	13.601	-1.418	-1.418	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.946	0.977	11.928	18.983	18.983	0.000	0.000	0.000	0.000
320	A	322	TRP	0	0.040	0.003	15.025	-1.471	-1.471	0.000	0.000	0.000	0.000
321	A	323	PRO	0	0.046	0.034	14.350	0.558	0.558	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.839	0.922	16.465	15.645	15.645	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.044	-0.003	16.447	-0.690	-0.690	0.000	0.000	0.000	0.000
324	A	326	VAL	0	0.025	0.012	20.082	0.884	0.884	0.000	0.000	0.000	0.000
325	A	327	PRO	0	0.005	0.006	22.588	-0.218	-0.218	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)