FMO DATABASE

FMODB ID: 6N2MZ

Calculation Name: 1J33-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J33

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIC7

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4633234.851719
FMO2-HF: Nuclear repulsion	4513015.865143
FMO2-HF: Total energy	-120218.986577
FMO2-MP2: Total energy	-120572.552523

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:PRO)

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

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.
-2.176	2.918	1.336	-2.105	-4.325	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.007

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	VAL	0	0.030	0.020	3.161	-1.899	0.412	0.045	-0.989	-1.367	0.002
4	A	6	PHE	0	0.026	0.011	2.938	-3.108	-0.448	1.292	-1.098	-2.854	-0.010
5	A	7	ALA	0	0.012	0.005	4.751	0.522	0.645	-0.001	-0.018	-0.104	0.000
6	A	8	GLN	0	0.022	0.001	6.586	0.269	0.269	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.005	0.003	8.292	0.200	0.200	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.941	0.968	8.970	0.899	0.899	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.017	0.015	10.391	0.118	0.118	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.732	0.841	12.654	0.215	0.215	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.003	0.008	13.917	0.074	0.074	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.962	-0.977	14.910	-0.397	-0.397	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.056	-0.035	17.200	0.064	0.064	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.029	0.001	17.652	0.031	0.031	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.001	0.005	20.721	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.852	0.932	19.174	0.232	0.232	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.017	0.013	23.818	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.070	0.019	21.294	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.943	0.966	19.831	0.247	0.247	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.013	0.008	21.846	0.010	0.010	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.010	0.008	21.192	0.014	0.014	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.013	-0.003	21.938	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.002	-0.019	18.318	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.044	0.023	18.849	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.816	-0.916	16.916	-0.248	-0.248	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.940	-0.973	14.267	-0.343	-0.343	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.004	0.003	13.679	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.021	0.014	14.268	0.005	0.005	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.022	-0.021	10.226	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.840	0.927	9.602	0.171	0.171	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.010	0.002	10.312	0.040	0.040	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.009	-0.021	9.667	0.077	0.077	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.065	-0.040	5.830	0.121	0.121	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.036	-0.011	6.902	0.197	0.197	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.025	0.004	9.536	0.126	0.126	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.017	0.029	6.241	0.166	0.166	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.895	0.951	7.183	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.024	0.001	9.121	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.899	0.948	10.606	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.006	0.027	12.274	0.054	0.054	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.939	-0.964	14.267	0.089	0.089	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.025	-0.008	17.280	0.008	0.008	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.025	0.012	19.845	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.981	1.005	23.371	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.025	0.044	24.143	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.007	-0.005	25.376	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.027	0.017	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.006	0.003	28.070	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.006	-0.003	30.165	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.008	0.009	32.120	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.002	-0.016	33.943	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.040	-0.033	37.571	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.785	-0.877	39.628	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.025	-0.039	37.688	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.090	0.052	43.031	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.020	-0.019	42.480	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.045	-0.020	45.289	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.011	0.002	47.313	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.901	-0.926	47.688	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.008	0.001	49.865	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.034	-0.021	44.255	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.008	-0.003	44.949	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.004	0.009	46.487	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.029	-0.014	45.424	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.064	0.029	48.411	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.084	0.022	46.448	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.946	-0.977	46.748	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.018	0.011	44.657	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.017	0.020	41.208	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	ARG	1	1.019	1.011	43.217	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.056	-0.038	45.171	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.028	0.011	41.233	0.001	0.001	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.025	0.025	40.020	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.050	-0.035	41.928	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.009	-0.012	43.076	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.013	0.008	38.427	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.030	-0.006	39.626	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.885	0.940	41.607	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.008	0.009	40.690	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.009	0.009	41.750	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.029	-0.007	39.427	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.032	0.012	37.884	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.033	0.014	31.804	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.041	-0.019	34.924	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	GLN	0	0.004	0.005	36.813	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	PHE	0	-0.005	-0.017	32.954	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.013	0.007	31.852	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.039	-0.008	32.623	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.011	-0.008	34.187	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.013	0.006	28.733	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.871	-0.917	28.363	0.041	0.041	0.000	0.000	0.000	0.000
92	A	94	CYS	0	-0.048	-0.014	28.470	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.013	-0.006	29.274	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.018	-0.006	30.588	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.064	-0.033	29.594	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.002	0.004	33.453	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.006	0.002	32.112	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.809	-0.902	35.542	0.018	0.018	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.030	0.001	34.568	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.036	0.008	37.962	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.027	0.018	40.809	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.044	-0.010	43.064	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.011	0.004	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.963	-0.979	46.762	0.016	0.016	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.000	-0.013	42.717	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	-0.033	-0.019	46.291	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.851	-0.928	44.349	0.034	0.034	0.000	0.000	0.000	0.000
108	A	110	HIS	0	0.034	0.007	41.439	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.019	0.011	40.136	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.019	0.010	37.100	0.004	0.004	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.041	-0.022	37.175	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.035	-0.004	33.265	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.859	0.927	37.342	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.812	0.883	35.478	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.792	0.900	38.333	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.004	-0.001	36.812	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.866	0.914	40.109	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.055	-0.020	43.019	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.058	0.037	42.907	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.034	-0.014	39.550	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.006	-0.003	42.808	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.036	-0.053	44.152	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.064	0.042	39.862	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.025	-0.016	43.376	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.076	-0.055	45.752	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.017	0.014	45.607	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.025	0.007	41.579	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.011	0.003	39.283	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.087	-0.024	36.369	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.013	-0.002	39.918	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.092	0.029	36.007	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.826	-0.919	35.460	0.026	0.026	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.874	-0.926	36.556	0.020	0.020	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.050	0.021	33.468	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.932	-0.967	31.782	0.038	0.038	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.914	0.961	32.117	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.001	0.001	33.594	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.003	0.004	26.712	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.019	-0.011	28.909	0.006	0.006	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.020	0.007	30.260	0.005	0.005	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.002	-0.004	29.317	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.842	0.908	21.228	-0.100	-0.100	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.874	-0.911	26.907	0.072	0.072	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.016	-0.008	29.424	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.004	0.014	24.543	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.919	0.963	24.765	-0.107	-0.107	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.857	0.943	26.205	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.017	0.008	26.596	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.028	-0.026	21.284	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.045	-0.021	24.361	0.009	0.009	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.873	-0.935	26.258	0.073	0.073	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.005	0.007	24.704	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.088	-0.026	23.914	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.020	-0.030	19.856	0.010	0.010	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.000	-0.013	18.952	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.013	0.013	20.930	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.004	0.007	22.413	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.013	0.012	25.124	0.009	0.009	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.019	-0.010	27.603	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.866	-0.930	31.126	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	163	MET	0	0.024	0.010	33.968	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.093	0.035	37.737	0.003	0.003	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.068	-0.018	39.870	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.008	-0.008	42.325	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.023	-0.014	36.232	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.006	0.000	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.025	-0.014	37.739	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.067	0.037	37.230	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.005	0.011	33.482	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.002	0.001	33.677	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.020	0.014	35.318	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.024	0.015	30.183	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	THR	0	0.006	-0.020	29.926	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.023	-0.013	31.281	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.007	0.010	33.371	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.066	-0.023	27.296	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.049	-0.035	26.142	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.004	0.027	29.419	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.044	-0.026	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.017	0.012	34.336	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.065	0.013	37.568	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.943	-0.997	39.235	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.032	-0.004	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.009	-0.006	33.481	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.056	-0.015	35.988	0.003	0.003	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.068	0.022	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.901	0.963	40.123	0.027	0.027	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.066	0.031	39.765	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.026	-0.009	40.804	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.026	-0.023	42.737	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.013	0.010	44.673	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.019	-0.006	46.634	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.846	-0.945	48.136	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.980	-0.987	49.548	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.023	0.012	47.958	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.027	0.014	43.251	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.951	0.986	45.437	0.018	0.018	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.913	0.939	47.333	0.013	0.013	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.861	0.943	40.609	0.025	0.025	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.971	0.988	42.094	0.034	0.034	0.000	0.000	0.000	0.000
201	A	203	GLN	0	-0.003	-0.003	43.763	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.038	0.026	44.081	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.006	-0.002	38.893	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.009	-0.010	41.219	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.884	0.947	43.226	0.014	0.014	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.030	0.013	40.126	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.015	-0.015	36.731	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.036	-0.004	39.943	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.771	0.907	41.580	0.008	0.008	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.025	0.002	35.566	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	HIS	1	0.916	0.938	37.052	0.009	0.009	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.047	0.007	34.233	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.009	0.015	32.184	0.003	0.003	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.057	0.005	32.005	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.066	0.040	29.499	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	218	PRO	0	0.023	-0.003	25.743	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.042	0.005	28.949	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.867	-0.936	30.405	0.009	0.009	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.015	-0.002	31.894	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.013	-0.023	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.006	0.005	33.339	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.824	-0.923	36.047	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.034	-0.030	35.548	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.015	0.001	35.129	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.035	0.002	35.169	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.046	0.007	34.918	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.722	-0.876	34.290	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.046	-0.011	31.709	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.006	0.004	30.094	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	232	ALA	0	-0.003	0.002	29.498	0.004	0.004	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.006	-0.015	27.223	0.006	0.006	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.018	0.003	25.657	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.028	0.001	24.670	0.005	0.005	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.030	-0.012	24.846	0.011	0.011	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.015	-0.045	21.432	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.021	-0.008	20.399	0.008	0.008	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.830	-0.887	20.021	0.143	0.143	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.046	0.008	20.187	0.019	0.019	0.000	0.000	0.000	0.000
239	A	241	TYR	0	-0.028	-0.014	13.081	0.009	0.009	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.953	-0.967	15.514	0.247	0.247	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.078	-0.032	16.310	0.041	0.041	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.007	0.012	14.085	0.031	0.031	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.059	-0.027	14.302	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	PRO	0	-0.035	-0.021	15.159	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.023	-0.014	16.557	0.008	0.008	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.017	-0.008	19.298	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.026	0.004	21.770	0.009	0.009	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.743	-0.891	24.265	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.019	0.015	27.916	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.015	0.024	29.478	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.053	0.012	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.046	0.030	27.015	0.002	0.002	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.015	-0.027	25.040	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.016	0.008	26.502	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.024	0.014	28.059	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.022	0.004	22.800	0.005	0.005	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.047	-0.013	23.138	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.001	0.010	24.506	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.027	0.009	22.213	0.003	0.003	0.000	0.000	0.000	0.000
260	A	262	TRP	0	0.005	-0.004	18.664	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.845	0.929	20.595	0.064	0.064	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.052	-0.021	22.806	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.008	0.011	17.770	0.014	0.014	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.019	-0.005	16.023	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.036	0.002	13.174	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.038	0.044	13.518	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.889	0.942	15.793	0.157	0.157	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.905	-0.940	10.438	-0.285	-0.285	0.000	0.000	0.000	0.000
269	A	271	HIS	0	-0.027	-0.021	11.134	0.020	0.020	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.032	0.012	14.340	0.019	0.019	0.000	0.000	0.000	0.000
271	A	273	PHE	0	0.032	0.015	13.963	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.041	0.023	19.081	0.019	0.019	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.037	0.017	22.516	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	276	HIS	0	-0.052	-0.034	24.952	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.022	0.003	27.426	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.059	-0.032	29.471	0.005	0.005	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.872	0.920	32.668	0.031	0.031	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.901	-0.952	34.020	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	281	PRO	0	0.036	0.012	33.826	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.033	0.013	33.364	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	283	HIS	0	-0.022	0.001	27.338	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.994	0.991	28.472	0.076	0.076	0.000	0.000	0.000	0.000
283	A	285	HIS	0	0.056	0.038	27.819	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	286	GLN	0	-0.011	-0.013	26.613	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.005	-0.008	23.716	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.954	-0.967	22.893	-0.117	-0.117	0.000	0.000	0.000	0.000
287	A	289	ALA	0	-0.036	-0.009	23.008	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.063	-0.045	20.407	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	291	GLY	0	-0.001	0.014	18.790	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.053	-0.024	17.338	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.952	0.984	20.085	0.148	0.148	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.017	-0.011	21.886	0.000	0.000	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.058	-0.030	20.745	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	296	LEU	0	-0.032	-0.014	24.456	0.001	0.001	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.883	-0.950	28.227	-0.069	-0.069	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.015	-0.018	31.196	0.001	0.001	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.805	-0.890	34.307	-0.036	-0.036	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.014	0.007	32.234	0.005	0.005	0.000	0.000	0.000	0.000
299	A	301	ALA	0	-0.017	-0.036	35.252	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.044	-0.007	36.139	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.082	0.061	33.493	0.001	0.001	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.840	-0.939	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.076	0.004	30.171	0.005	0.005	0.000	0.000	0.000	0.000
304	A	306	THR	0	-0.125	-0.072	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.057	0.017	30.090	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.031	-0.025	25.780	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.012	-0.007	26.178	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	310	LEU	0	-0.022	-0.010	28.355	0.000	0.000	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.013	0.018	24.530	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	312	MET	0	-0.027	-0.003	23.769	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	313	PRO	0	0.012	0.001	23.821	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.027	0.016	23.788	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.017	0.015	18.807	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.806	0.896	19.730	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.006	-0.004	21.486	0.001	0.001	0.000	0.000	0.000	0.000
316	A	318	ALA	0	0.000	-0.014	18.307	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	319	ALA	0	-0.004	-0.001	16.810	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.941	0.964	17.517	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	321	ILE	0	0.023	0.030	18.013	0.000	0.000	0.000	0.000	0.000	0.000
320	A	322	LEU	0	0.012	-0.001	12.646	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	323	HIS	0	-0.124	-0.066	16.807	0.002	0.002	0.000	0.000	0.000	0.000
322	A	324	MET	0	-0.056	-0.004	19.213	0.009	0.009	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.046	0.035	20.304	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.021	0.002	18.568	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	327	PHE	0	0.026	-0.017	21.589	0.015	0.015	0.000	0.000	0.000	0.000
326	A	328	GLN	0	-0.005	0.000	22.598	0.011	0.011	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.842	-0.908	19.500	-0.056	-0.056	0.000	0.000	0.000	0.000
328	A	330	ALA	0	-0.009	0.000	24.226	0.011	0.011	0.000	0.000	0.000	0.000
329	A	331	GLY	0	-0.008	0.017	27.114	0.005	0.005	0.000	0.000	0.000	0.000
330	A	332	VAL	0	-0.040	-0.012	27.745	0.002	0.002	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.023	-0.006	27.985	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.913	0.953	20.972	0.193	0.193	0.000	0.000	0.000	0.000
333	A	335	GLY	0	-0.028	0.003	27.500	-0.007	-0.007	0.000	0.000	0.000	0.000

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