FMO DATABASE

FMODB ID: 667GZ

Calculation Name: 2AJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AJA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZSV0

Base Structure: X-ray

Registration Date: 2023-03-13

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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5143859.584261
FMO2-HF: Nuclear repulsion	5004748.272007
FMO2-HF: Total energy	-139111.312254
FMO2-MP2: Total energy	-139513.618341

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:ASN)

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

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.
-7.133	1.778	4.784	-5.357	-8.341	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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].
3	A	5	THR	0	0.000	-0.001	3.524	2.382	5.433	0.051	-1.486	-1.617	0.004
4	A	6	ILE	0	-0.038	-0.015	5.744	-1.096	-1.101	-0.001	-0.002	0.008	0.000
5	A	7	HIS	0	0.030	0.019	9.406	0.035	0.035	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.030	0.006	12.396	0.039	0.039	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.082	0.050	14.472	0.005	0.005	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.886	-0.953	16.359	0.294	0.294	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.101	-0.070	14.012	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.003	-0.001	11.051	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.840	-0.909	13.716	0.132	0.132	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.031	-0.007	15.526	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.809	-0.871	10.075	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.035	-0.041	13.520	0.040	0.040	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.057	-0.038	11.744	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.000	-0.015	8.212	0.021	0.021	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.785	0.881	11.685	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.062	-0.015	14.983	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.033	-0.004	11.288	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.018	0.017	15.319	0.044	0.044	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.027	0.010	13.150	0.058	0.058	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.037	0.014	15.422	0.072	0.072	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.045	0.020	15.521	0.015	0.015	0.000	0.000	0.000	0.000
24	A	26	TRP	0	-0.041	-0.014	6.403	0.078	0.078	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.801	-0.886	11.160	0.793	0.793	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.068	-0.049	13.115	0.033	0.033	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.031	-0.009	13.281	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.036	-0.037	8.257	-0.140	-0.140	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.018	0.010	7.999	0.430	0.430	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.026	-0.030	8.405	0.415	0.415	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.015	-0.008	2.821	-2.478	-0.550	0.406	-0.839	-1.496	0.005
32	A	34	ILE	0	0.007	0.005	3.447	-3.217	-2.517	0.014	-0.259	-0.455	0.001
33	A	35	SER	0	0.018	0.007	2.440	-5.367	-2.532	4.133	-2.955	-4.014	-0.015
34	A	36	ALA	0	0.080	0.029	2.988	0.154	0.482	0.181	0.205	-0.714	0.000
35	A	37	ASN	0	-0.065	-0.028	4.413	0.198	0.272	0.000	-0.021	-0.053	0.000
36	A	38	GLU	-1	-0.795	-0.901	6.303	0.305	0.305	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.082	0.028	4.849	0.166	0.166	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.022	-0.005	7.230	0.190	0.190	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.032	-0.019	9.558	0.117	0.117	0.000	0.000	0.000	0.000
40	A	42	MET	0	-0.038	-0.009	10.597	0.114	0.114	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.028	-0.025	10.292	0.014	0.014	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.019	0.015	12.923	0.023	0.023	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.038	-0.063	15.237	0.036	0.036	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.009	-0.039	17.911	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.958	0.970	19.181	0.110	0.110	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.816	-0.869	17.391	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.028	0.026	15.009	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.021	0.000	15.933	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.048	-0.019	18.644	0.006	0.006	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.003	-0.013	13.568	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.057	-0.015	14.209	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.027	0.008	13.423	0.046	0.046	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.028	0.014	13.292	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.045	0.022	13.254	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.031	-0.022	13.799	0.065	0.065	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.874	0.917	11.802	0.386	0.386	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.011	-0.032	14.655	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	60	MET	0	0.023	0.013	11.660	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.797	-0.873	10.231	-0.408	-0.408	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.029	0.015	11.655	0.033	0.033	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.013	0.006	14.636	0.013	0.013	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.819	0.931	6.230	-0.993	-0.993	0.000	0.000	0.000	0.000
63	A	65	GLN	0	0.034	0.000	10.834	0.089	0.089	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.019	-0.004	12.551	0.008	0.008	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.015	0.002	14.272	0.007	0.007	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.029	-0.006	10.513	0.036	0.036	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.011	-0.009	13.012	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.029	-0.033	15.705	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.025	-0.009	15.630	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.001	0.032	14.406	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.006	-0.022	15.242	0.012	0.012	0.000	0.000	0.000	0.000
72	A	74	TYR	0	0.003	0.001	19.582	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	ASN	0	0.018	-0.005	22.252	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.925	0.974	22.368	0.056	0.056	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.002	-0.017	24.030	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.051	0.053	22.128	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.839	0.920	24.035	0.010	0.010	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.005	-0.004	26.479	0.011	0.011	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.014	0.020	19.103	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	82	TRP	0	0.049	0.024	21.287	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.039	0.025	24.526	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.848	-0.900	22.488	-0.107	-0.107	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.026	0.011	20.388	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.048	0.036	21.459	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.798	0.884	24.067	0.095	0.095	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.795	0.905	18.739	0.237	0.237	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.019	0.022	20.253	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.074	-0.035	16.194	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.842	0.903	19.885	0.095	0.095	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.029	-0.016	22.160	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.770	-0.861	21.966	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.002	0.008	17.580	0.016	0.016	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.016	-0.007	20.685	0.017	0.017	0.000	0.000	0.000	0.000
94	A	96	CYS	0	0.007	0.019	22.679	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.008	0.003	19.874	0.012	0.012	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.039	0.014	18.324	0.018	0.018	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.000	0.013	20.987	0.012	0.012	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.046	-0.018	24.116	0.006	0.006	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.033	0.031	18.188	0.010	0.010	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.061	-0.054	20.661	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.022	0.030	23.013	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.076	-0.027	24.952	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.033	-0.006	26.866	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.018	0.019	27.733	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.024	0.018	24.910	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.060	0.016	26.829	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.804	-0.899	29.368	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.072	-0.038	28.210	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.024	-0.020	26.204	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.062	-0.012	30.406	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.014	0.009	33.070	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.067	-0.031	29.665	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.002	-0.005	33.522	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.037	0.034	35.691	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.041	-0.048	36.950	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.831	-0.896	31.519	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.830	-0.897	31.858	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.008	-0.017	32.118	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.025	0.027	30.576	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.760	0.846	27.308	0.031	0.031	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.057	-0.040	27.330	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.012	0.008	29.165	0.008	0.008	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.022	-0.030	28.951	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.000	0.008	24.809	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.887	-0.939	20.495	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.030	-0.023	24.513	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.018	-0.024	27.986	0.010	0.010	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.023	0.009	20.063	0.020	0.020	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.013	0.004	24.944	0.011	0.011	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.059	0.004	26.055	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.757	0.866	25.999	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.032	0.024	20.662	0.007	0.007	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.018	0.015	24.625	0.009	0.009	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.056	-0.029	27.526	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.886	-0.944	22.338	0.182	0.182	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.096	-0.065	22.544	0.022	0.022	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.011	0.025	25.839	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	HIS	0	0.004	0.011	24.471	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.016	-0.007	29.820	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	142	HIS	0	-0.014	-0.003	29.785	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.015	0.009	27.913	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.020	0.009	30.890	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.007	-0.009	32.596	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.811	0.875	32.957	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.006	0.002	29.012	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.053	-0.024	33.505	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.912	-0.947	36.962	0.009	0.009	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.032	-0.024	33.921	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.029	0.014	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.023	0.015	37.269	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.058	-0.039	40.633	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.758	-0.844	34.588	0.012	0.012	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.030	-0.013	36.865	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	MET	0	-0.007	0.001	37.451	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.037	0.024	35.506	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.042	-0.018	32.683	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.030	-0.005	33.026	0.007	0.007	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.002	-0.018	34.991	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.014	0.025	30.456	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.806	-0.892	26.907	0.065	0.065	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.045	-0.015	30.595	0.004	0.004	0.000	0.000	0.000	0.000
162	A	164	TYR	0	0.001	-0.029	33.517	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.014	0.020	24.844	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.064	0.026	29.872	0.008	0.008	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.044	0.007	30.870	0.004	0.004	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.731	0.858	30.237	-0.087	-0.087	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.052	0.035	25.325	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.007	0.008	28.904	0.007	0.007	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.036	-0.018	31.483	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.834	-0.908	27.645	0.142	0.142	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.046	-0.023	25.851	0.021	0.021	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.018	0.015	29.036	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.005	0.007	27.619	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.018	-0.022	33.159	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.035	-0.012	32.402	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.031	0.011	31.958	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.020	-0.004	35.085	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	180	ASN	0	0.008	-0.001	37.153	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.884	0.933	37.872	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.016	0.001	34.313	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.071	-0.027	38.604	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.912	-0.951	42.062	0.035	0.035	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.049	-0.021	38.183	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.028	0.015	41.166	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.010	0.019	43.081	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.043	-0.033	45.186	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.783	-0.876	40.163	0.037	0.037	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.006	0.013	41.859	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.003	-0.015	42.278	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.007	0.018	41.188	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.011	-0.012	37.784	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.024	-0.016	37.761	0.005	0.005	0.000	0.000	0.000	0.000
193	A	195	GLN	0	-0.016	-0.011	39.517	0.004	0.004	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.022	0.037	35.635	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.848	-0.924	31.191	0.089	0.089	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.001	0.003	35.180	0.003	0.003	0.000	0.000	0.000	0.000
197	A	199	TYR	0	0.034	0.000	37.368	0.005	0.005	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.093	-0.057	27.900	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.036	0.009	33.903	0.006	0.006	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.031	-0.003	35.012	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.804	0.892	32.826	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	204	TRP	0	0.020	0.012	29.423	0.007	0.007	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.022	0.023	32.145	0.006	0.006	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.008	0.013	34.042	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.011	0.027	30.089	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.016	0.006	31.668	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.921	0.944	31.515	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.078	0.062	33.466	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.023	0.024	30.067	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.007	-0.016	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.037	-0.010	35.767	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.038	0.025	35.028	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.004	0.001	37.427	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.014	0.009	40.200	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.008	-0.005	40.439	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.003	0.001	37.808	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.032	-0.020	42.458	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.819	-0.908	45.403	0.041	0.041	0.000	0.000	0.000	0.000
219	A	221	CYS	0	-0.018	0.013	45.035	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.009	0.001	47.397	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.051	0.020	45.874	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	MET	0	-0.019	0.021	41.272	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.017	-0.003	45.102	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.001	-0.002	47.585	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	TYR	0	0.001	0.000	39.997	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.001	-0.015	43.531	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.754	-0.847	44.692	0.048	0.048	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.007	0.004	47.145	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	HIS	1	0.787	0.892	42.129	-0.070	-0.070	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.822	-0.912	44.475	0.053	0.053	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.031	-0.009	40.416	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.835	-0.902	39.344	0.078	0.078	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.035	-0.033	37.806	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.079	0.047	42.939	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.841	-0.919	45.432	0.055	0.055	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.779	0.903	36.941	-0.096	-0.096	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.059	-0.057	37.003	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	VAL	0	0.030	0.018	43.988	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	241	ASN	0	-0.030	-0.025	47.065	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	242	PRO	0	0.015	-0.004	46.046	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	243	PHE	0	-0.060	-0.029	46.651	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.009	0.005	48.817	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.042	0.031	52.118	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.873	0.933	46.059	-0.054	-0.054	0.000	0.000	0.000	0.000
245	A	247	HIS	1	0.790	0.908	49.315	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.049	0.012	53.855	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.086	-0.034	56.412	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	ARG	1	1.014	0.986	53.403	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.005	-0.010	57.324	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.879	0.935	59.741	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.845	-0.926	58.323	0.031	0.031	0.000	0.000	0.000	0.000
252	A	254	MET	0	-0.066	-0.005	58.968	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	HIS	0	-0.003	-0.005	62.493	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.844	-0.913	65.523	0.023	0.023	0.000	0.000	0.000	0.000
255	A	257	ALA	0	0.006	0.004	64.690	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	PHE	0	-0.012	0.006	66.496	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.840	0.908	68.230	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.038	0.003	69.900	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.046	-0.043	68.811	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.078	-0.032	69.463	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.027	-0.021	73.151	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.968	-0.983	75.411	0.017	0.017	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.026	0.039	73.896	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.033	-0.023	69.120	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.009	-0.032	67.488	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.903	-0.953	65.124	0.023	0.023	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.025	-0.016	59.110	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.005	0.018	59.971	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.056	-0.053	56.836	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	LYN	0	0.097	0.045	54.527	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	SER	0	0.048	0.005	52.114	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.818	-0.892	54.218	0.030	0.030	0.000	0.000	0.000	0.000
273	A	275	CYS	0	-0.030	-0.004	56.034	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	LEU	0	0.015	-0.001	53.948	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.069	-0.041	50.803	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.048	0.013	53.788	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	PHE	0	0.005	0.003	55.846	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	TYR	0	-0.009	-0.032	52.065	0.000	0.000	0.000	0.000	0.000	0.000
279	A	281	MET	0	-0.042	-0.012	53.445	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.020	0.008	54.644	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.769	0.861	50.772	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	284	ASN	0	0.013	0.008	50.613	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.040	-0.017	53.943	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.006	0.000	56.767	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.727	0.829	51.443	-0.047	-0.047	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.924	0.954	51.484	-0.046	-0.046	0.000	0.000	0.000	0.000
287	A	289	ASN	0	-0.057	-0.024	55.317	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.827	-0.920	58.188	0.038	0.038	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.890	-0.944	60.255	0.029	0.029	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.066	-0.037	59.080	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.016	-0.004	55.853	0.001	0.001	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.019	-0.012	60.368	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.832	-0.893	63.609	0.028	0.028	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.834	-0.909	58.513	0.034	0.034	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.016	-0.004	60.503	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.821	0.874	62.615	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.009	0.014	61.231	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	LEU	0	0.021	0.018	58.200	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.012	0.006	62.631	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.067	-0.038	65.546	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.054	0.042	62.665	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.004	-0.006	65.618	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.029	0.009	63.061	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	ILE	0	-0.010	0.004	59.992	0.001	0.001	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.865	0.918	62.726	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.047	-0.023	65.607	0.000	0.000	0.000	0.000	0.000	0.000
307	A	309	LEU	0	-0.019	0.001	58.485	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.012	0.011	62.077	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	PRO	0	-0.018	-0.004	63.412	0.001	0.001	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.047	-0.022	60.664	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.007	-0.014	58.762	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.021	-0.027	52.209	0.000	0.000	0.000	0.000	0.000	0.000
313	A	315	ILE	0	-0.031	0.001	53.988	0.001	0.001	0.000	0.000	0.000	0.000
314	A	316	PRO	0	0.019	0.009	54.803	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.013	-0.003	57.738	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	ASP	-1	-0.841	-0.863	59.348	0.030	0.030	0.000	0.000	0.000	0.000
317	A	319	ALA	0	-0.014	-0.020	61.248	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.005	-0.021	62.996	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.771	-0.832	55.648	0.038	0.038	0.000	0.000	0.000	0.000
320	A	322	LEU	0	0.019	0.013	58.746	0.001	0.001	0.000	0.000	0.000	0.000
321	A	323	LEU	0	0.019	0.017	61.282	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.801	0.855	60.083	-0.031	-0.031	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.030	-0.016	56.073	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.072	0.027	59.873	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.031	-0.026	62.389	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.864	0.941	54.795	-0.040	-0.040	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.020	0.004	56.497	0.001	0.001	0.000	0.000	0.000	0.000
328	A	330	GLY	0	-0.007	0.013	60.582	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	ASN	0	0.038	0.033	61.669	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	332	GLN	0	0.051	0.005	63.749	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	GLY	0	0.041	0.029	66.383	0.001	0.001	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.031	0.015	63.687	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	335	CYS	0	-0.044	-0.033	65.711	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.026	-0.008	67.559	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	337	LEU	0	0.003	-0.003	66.503	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	338	LEU	0	0.005	0.004	63.468	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	LEU	0	0.010	-0.015	67.901	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.041	-0.004	71.322	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	341	ILE	0	-0.032	-0.004	68.030	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	342	PRO	0	0.030	0.008	71.379	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	SER	0	0.026	0.010	68.961	0.000	0.000	0.000	0.000	0.000	0.000
342	A	344	VAL	0	0.019	0.008	66.858	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.020	-0.006	69.516	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	ALA	0	-0.023	-0.014	73.090	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.029	-0.003	67.689	0.000	0.000	0.000	0.000	0.000	0.000
346	A	348	THR	0	-0.013	0.000	69.897	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.949	0.980	69.257	-0.026	-0.026	0.000	0.000	0.000	0.000

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