FMO DATABASE

FMODB ID: 22RLR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5134024.659491
FMO2-HF: Nuclear repulsion	4994915.195665
FMO2-HF: Total energy	-139109.463827
FMO2-MP2: Total energy	-139512.040505

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.
-8.855	-0.076000000000001	5.712	-5.697	-8.793	-0.01

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 : -0.042 / q_NPA : -0.026

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	0.007	-0.015	3.612	0.684	4.262	0.024	-1.772	-1.830	0.004
4	A	6	ILE	0	-0.050	-0.016	5.706	-0.943	-0.953	-0.001	-0.002	0.013	0.000
5	A	7	HIS	0	0.034	0.018	9.382	0.054	0.054	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.014	0.000	12.497	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.078	0.056	14.611	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.830	-0.934	16.573	0.229	0.229	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.167	-0.088	13.465	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	12	TYR	0	0.044	-0.001	11.406	0.032	0.032	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.875	-0.929	13.901	0.076	0.076	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.010	-0.008	15.594	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.823	-0.903	9.767	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.046	-0.041	13.367	0.026	0.026	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.042	-0.026	11.178	0.007	0.007	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.019	0.006	7.847	0.009	0.009	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.824	0.923	11.542	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.102	-0.038	14.798	0.002	0.002	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.037	-0.013	11.150	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.006	0.013	15.187	0.038	0.038	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.027	0.011	13.385	0.037	0.037	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.046	0.015	15.654	0.054	0.054	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.056	0.026	15.662	0.028	0.028	0.000	0.000	0.000	0.000
24	A	26	TRP	0	-0.030	-0.007	6.487	0.049	0.049	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.797	-0.878	11.180	0.673	0.673	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.076	-0.050	13.513	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.042	-0.013	13.409	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.047	-0.042	8.582	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.008	0.011	8.045	0.364	0.364	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.024	-0.032	8.353	0.432	0.432	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.004	0.010	2.899	-1.940	-0.267	0.235	-0.682	-1.226	0.005
32	A	34	ILE	0	-0.007	0.006	3.719	-2.630	-1.959	0.006	-0.222	-0.455	0.000
33	A	35	SER	0	0.013	-0.004	2.321	-6.143	-3.970	5.230	-3.166	-4.236	-0.018
34	A	36	ALA	0	0.073	0.013	2.925	-0.043	0.506	0.214	0.187	-0.950	-0.001
35	A	37	ASN	0	-0.096	-0.050	4.096	0.250	0.336	0.005	-0.032	-0.060	0.000
36	A	38	GLU	-1	-0.786	-0.900	6.289	-0.267	-0.267	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.067	0.029	4.406	0.176	0.235	-0.001	-0.008	-0.049	0.000
38	A	40	SER	0	0.013	0.015	7.087	0.164	0.164	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.029	-0.024	9.580	0.113	0.113	0.000	0.000	0.000	0.000
40	A	42	MET	0	-0.025	-0.005	10.329	0.079	0.079	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.029	-0.005	10.403	0.040	0.040	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.034	0.007	12.960	0.037	0.037	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.039	-0.067	15.270	0.019	0.019	0.000	0.000	0.000	0.000
44	A	46	TYR	0	0.021	-0.020	17.547	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.952	0.956	19.207	0.100	0.100	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.822	-0.871	17.396	-0.199	-0.199	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.043	0.032	14.990	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.016	0.005	15.898	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.035	-0.009	18.586	0.005	0.005	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.044	-0.022	13.541	0.004	0.004	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.051	-0.024	14.003	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.009	0.010	13.688	0.052	0.052	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.013	0.015	13.488	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.053	0.026	13.741	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.038	-0.020	14.423	0.066	0.066	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.876	0.924	11.715	0.424	0.424	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.031	-0.023	14.956	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.002	-0.003	11.777	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.822	-0.893	10.683	-0.470	-0.470	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.066	0.030	12.089	0.011	0.011	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.013	0.018	14.652	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.843	0.934	6.403	-0.425	-0.425	0.000	0.000	0.000	0.000
63	A	65	GLN	0	0.018	0.011	10.815	0.075	0.075	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.030	-0.020	12.520	0.025	0.025	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.005	-0.002	14.108	0.017	0.017	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.034	-0.017	10.373	0.030	0.030	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.001	0.007	12.863	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.012	-0.016	15.587	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.007	-0.012	15.523	0.007	0.007	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.014	0.026	14.593	0.010	0.010	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.031	-0.026	15.212	0.022	0.022	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.019	0.000	19.491	0.011	0.011	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.003	-0.029	22.005	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.963	0.982	22.030	0.071	0.071	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.013	-0.004	23.660	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.064	0.059	22.002	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.854	0.938	23.880	0.039	0.039	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.005	-0.010	26.042	0.010	0.010	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.017	0.018	18.957	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	82	TRP	0	0.046	0.016	21.028	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.000	0.007	24.475	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.828	-0.905	22.723	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.000	0.010	20.797	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.040	0.013	21.825	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.793	0.898	24.378	0.112	0.112	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.831	0.922	19.079	0.222	0.222	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.040	0.017	20.107	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.081	-0.027	16.624	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.858	0.913	20.083	0.125	0.125	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.046	-0.003	22.154	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.767	-0.861	22.389	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.022	0.010	17.834	0.010	0.010	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.006	-0.010	20.756	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.006	0.002	22.790	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.001	0.008	20.055	0.011	0.011	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.015	0.003	18.393	0.015	0.015	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.015	0.033	21.211	0.007	0.007	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.021	-0.008	24.624	0.007	0.007	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.019	0.024	18.793	0.008	0.008	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.058	-0.052	20.124	0.008	0.008	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.022	0.029	22.772	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.086	-0.023	24.625	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.077	0.028	26.612	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.005	-0.001	27.767	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.016	0.000	25.028	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.044	0.003	26.902	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.853	-0.935	29.727	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.053	-0.015	28.283	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.049	-0.029	26.295	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.035	-0.006	30.467	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.021	-0.003	33.059	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.062	-0.035	30.103	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.031	0.021	33.869	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.082	0.060	35.893	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.046	-0.057	36.702	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.902	-0.921	31.343	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.848	-0.943	31.881	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.027	-0.015	32.658	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.042	0.018	31.360	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.778	0.884	27.628	0.051	0.051	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.072	-0.037	27.905	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	ILE	0	0.055	0.020	29.339	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.060	-0.022	29.004	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.004	0.000	25.098	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.883	-0.940	21.105	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.022	-0.031	25.136	0.007	0.007	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.013	-0.030	28.490	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.035	0.006	20.399	0.018	0.018	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.006	0.001	25.291	0.008	0.008	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.055	-0.001	26.238	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.761	0.869	26.286	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.023	0.012	20.968	0.006	0.006	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.013	0.021	24.884	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.032	-0.016	27.698	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.906	-0.950	22.701	0.118	0.118	0.000	0.000	0.000	0.000
136	A	138	ASN	0	-0.075	-0.052	22.740	0.016	0.016	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.005	0.016	26.298	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	140	HIS	0	-0.002	-0.002	24.858	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.010	-0.018	30.164	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	HIS	0	-0.035	-0.027	29.496	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.012	0.010	28.264	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.023	0.011	31.190	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	ASN	0	0.024	-0.001	32.803	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.852	0.911	33.189	0.013	0.013	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.002	0.001	29.418	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.061	-0.026	33.874	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.936	-0.952	37.097	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.047	-0.023	33.891	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.063	0.012	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.002	0.015	37.591	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.018	-0.011	40.835	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.774	-0.870	35.025	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.026	-0.013	37.075	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	MET	0	0.005	0.015	37.592	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.015	0.013	35.966	0.003	0.003	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.014	0.000	33.077	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.029	-0.005	33.357	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.011	-0.024	35.230	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.010	0.030	31.133	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.841	-0.920	27.177	0.030	0.030	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.027	-0.015	31.152	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	TYR	0	-0.007	-0.026	33.704	0.006	0.006	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.017	0.022	25.324	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.051	0.027	30.332	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	PHE	0	0.060	0.009	31.327	0.004	0.004	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.823	0.911	29.625	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.024	0.025	25.646	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.000	0.006	29.253	0.006	0.006	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.025	-0.020	31.572	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.859	-0.923	27.985	0.103	0.103	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.041	-0.032	26.253	0.015	0.015	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.005	0.009	29.520	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.013	0.010	27.866	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.014	-0.009	33.382	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.039	-0.016	32.665	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.017	0.008	32.240	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.011	0.004	35.273	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.013	-0.020	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.935	0.967	38.171	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.025	0.018	34.543	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	CYS	0	-0.073	-0.028	38.799	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.912	-0.961	42.119	0.016	0.016	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.090	-0.043	38.118	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.040	0.012	41.916	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.051	0.039	43.613	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.080	-0.036	45.300	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.780	-0.877	40.572	0.018	0.018	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.011	0.002	41.985	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.024	-0.020	42.306	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.030	0.019	41.700	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	MET	0	0.021	0.009	37.985	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.045	-0.021	37.899	0.004	0.004	0.000	0.000	0.000	0.000
193	A	195	GLN	0	0.007	0.000	39.716	0.004	0.004	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.019	0.007	36.176	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.905	-0.951	32.374	0.058	0.058	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.017	0.003	35.684	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	TYR	0	0.013	-0.002	37.786	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	TYR	0	-0.059	-0.044	28.066	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.034	0.005	34.328	0.004	0.004	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.028	-0.004	35.053	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.821	0.909	33.093	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	204	TRP	0	0.031	0.010	29.392	0.007	0.007	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.010	0.029	31.936	0.005	0.005	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.014	0.006	34.156	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.024	0.031	30.037	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.059	0.029	31.473	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.887	0.920	31.760	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.053	0.046	33.528	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.013	0.014	30.135	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	212	HIS	0	0.014	-0.021	35.512	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.034	-0.016	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.040	0.030	35.167	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.003	0.006	37.605	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.033	0.015	40.415	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.019	0.012	40.610	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.025	0.007	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.062	-0.025	42.580	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.851	-0.924	45.645	0.028	0.028	0.000	0.000	0.000	0.000
219	A	221	CYS	0	-0.066	-0.015	45.131	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.030	0.008	47.633	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.064	0.029	46.052	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	MET	0	-0.016	0.013	41.467	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.018	-0.014	45.324	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.010	0.002	47.597	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	TYR	0	0.015	-0.004	40.314	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.003	-0.011	43.629	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.738	-0.829	44.900	0.035	0.035	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.024	-0.011	47.163	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	HIS	1	0.760	0.886	42.514	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.899	-0.969	44.641	0.040	0.040	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.038	0.004	40.136	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.840	-0.905	39.438	0.060	0.060	0.000	0.000	0.000	0.000
233	A	235	TYR	0	-0.057	-0.050	38.175	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.059	0.028	43.215	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.850	-0.934	45.439	0.041	0.041	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.810	0.927	37.403	-0.071	-0.071	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.046	-0.054	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	240	VAL	0	0.058	0.022	44.151	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.032	0.027	47.103	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	242	PRO	0	0.018	0.004	46.334	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	243	PHE	0	-0.048	-0.026	46.890	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.005	0.004	49.058	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.030	0.017	52.305	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.881	0.935	46.308	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	247	HIS	1	0.810	0.909	49.608	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.039	0.016	54.353	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.065	-0.022	56.772	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.980	0.980	53.623	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.005	-0.009	57.628	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.886	0.934	60.115	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.874	-0.936	58.896	0.020	0.020	0.000	0.000	0.000	0.000
252	A	254	MET	0	-0.066	-0.020	59.078	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	HIS	0	-0.022	0.006	62.986	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.799	-0.913	65.905	0.016	0.016	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.052	-0.018	64.921	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	PHE	0	0.051	0.022	66.852	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.801	0.933	69.091	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.014	-0.010	70.266	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	SER	0	0.008	-0.020	69.102	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.095	-0.034	70.005	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.054	-0.035	73.515	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.956	-0.969	75.484	0.011	0.011	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.062	0.033	74.182	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.043	-0.008	69.261	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.024	-0.034	67.689	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.913	-0.980	65.507	0.014	0.014	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.009	0.014	59.238	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.027	0.008	60.660	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.060	-0.044	57.140	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	LYN	0	0.087	0.018	54.984	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	SER	0	0.012	0.000	52.268	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.818	-0.891	54.625	0.019	0.019	0.000	0.000	0.000	0.000
273	A	275	CYS	0	-0.041	-0.010	56.235	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	LEU	0	0.012	0.001	53.880	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	GLN	0	-0.039	-0.016	51.158	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.074	0.028	54.247	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	PHE	0	0.019	0.018	56.029	0.000	0.000	0.000	0.000	0.000	0.000
278	A	280	TYR	0	0.011	-0.014	52.386	0.000	0.000	0.000	0.000	0.000	0.000
279	A	281	MET	0	-0.044	-0.014	53.359	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.003	-0.003	54.755	0.000	0.000	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.768	0.862	51.061	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	284	ASN	0	0.020	0.021	50.853	0.000	0.000	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.015	-0.008	54.139	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	ILE	0	-0.006	-0.007	56.898	0.000	0.000	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.753	0.849	51.626	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.919	0.955	51.932	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	289	ASN	0	-0.068	-0.029	55.539	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	290	ASP	-1	-0.840	-0.931	58.191	0.029	0.029	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.906	-0.946	60.397	0.022	0.022	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.035	-0.026	59.392	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.005	0.007	56.195	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.029	-0.020	60.739	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.841	-0.911	64.050	0.020	0.020	0.000	0.000	0.000	0.000
294	A	296	ASP	-1	-0.849	-0.915	58.944	0.024	0.024	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.015	-0.002	60.753	0.000	0.000	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.827	0.883	62.765	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	299	PHE	0	-0.009	0.006	61.436	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	300	LEU	0	0.041	0.037	58.520	0.000	0.000	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.027	0.010	62.825	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.092	-0.045	65.553	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.088	0.050	63.209	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	304	PRO	0	-0.051	-0.007	65.692	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.036	0.024	63.303	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	ILE	0	-0.023	-0.026	60.222	0.001	0.001	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.865	0.922	62.875	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.072	-0.034	66.029	0.000	0.000	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.006	0.000	58.752	0.000	0.000	0.000	0.000	0.000	0.000
308	A	310	ALA	0	0.003	0.008	61.952	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	PRO	0	-0.047	-0.023	63.851	0.000	0.000	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.071	-0.028	60.925	0.000	0.000	0.000	0.000	0.000	0.000
311	A	313	ALA	0	0.058	0.015	59.067	0.001	0.001	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.053	-0.034	52.346	0.000	0.000	0.000	0.000	0.000	0.000
313	A	315	ILE	0	-0.031	-0.004	53.883	0.000	0.000	0.000	0.000	0.000	0.000
314	A	316	PRO	0	0.045	0.023	55.080	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.001	-0.005	58.213	0.000	0.000	0.000	0.000	0.000	0.000
316	A	318	ASP	-1	-0.837	-0.863	59.724	0.021	0.021	0.000	0.000	0.000	0.000
317	A	319	ALA	0	-0.020	-0.025	61.538	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	ASN	0	0.065	0.008	62.289	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.777	-0.838	55.978	0.027	0.027	0.000	0.000	0.000	0.000
320	A	322	LEU	0	0.041	0.023	58.923	0.001	0.001	0.000	0.000	0.000	0.000
321	A	323	LEU	0	0.035	0.019	61.418	0.000	0.000	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.805	0.867	60.354	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.032	-0.025	56.350	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.061	0.024	60.135	0.001	0.001	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.035	-0.014	62.653	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.882	0.953	55.312	-0.029	-0.029	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.030	-0.006	56.344	0.001	0.001	0.000	0.000	0.000	0.000
328	A	330	GLY	0	0.012	0.018	60.417	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	ASN	0	0.042	0.024	61.584	0.000	0.000	0.000	0.000	0.000	0.000
330	A	332	GLN	0	0.010	-0.014	63.683	0.000	0.000	0.000	0.000	0.000	0.000
331	A	333	GLY	0	0.036	0.018	66.881	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.043	0.018	63.692	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	335	CYS	0	-0.064	-0.035	65.669	0.000	0.000	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.025	-0.015	67.800	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	337	LEU	0	0.021	0.014	66.767	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	338	LEU	0	0.009	0.013	63.721	0.000	0.000	0.000	0.000	0.000	0.000
337	A	339	LEU	0	-0.022	-0.025	68.264	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.003	0.009	71.353	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	341	ILE	0	-0.053	-0.023	68.506	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	342	PRO	0	0.090	0.032	71.802	0.000	0.000	0.000	0.000	0.000	0.000
341	A	343	SER	0	0.012	0.001	69.008	0.000	0.000	0.000	0.000	0.000	0.000
342	A	344	VAL	0	0.000	-0.008	67.322	0.000	0.000	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.034	-0.007	70.045	0.000	0.000	0.000	0.000	0.000	0.000
344	A	346	ALA	0	-0.055	-0.026	73.311	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.012	-0.014	67.726	0.000	0.000	0.000	0.000	0.000	0.000
346	A	348	THR	0	-0.060	0.003	71.019	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.985	0.993	69.491	-0.019	-0.019	0.000	0.000	0.000	0.000

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