FMO DATABASE

FMODB ID: R92Z8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4639411.376131
FMO2-HF: Nuclear repulsion	4519191.016732
FMO2-HF: Total energy	-120220.359399
FMO2-MP2: Total energy	-120573.678689

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.
-3.308	0.286	1.57	-1.69	-3.473	-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 : 0.058 / q_NPA : 0.000

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	0.035	0.014	3.703	-2.245	-0.562	0.000	-0.692	-0.991	0.002
4	A	6	PHE	0	0.007	0.007	2.798	-2.410	-0.499	1.570	-0.998	-2.482	-0.010
5	A	7	ALA	0	-0.007	0.004	5.419	0.459	0.459	0.000	0.000	0.000	0.000
6	A	8	GLN	0	-0.016	-0.028	7.190	0.104	0.104	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.008	0.004	8.587	0.108	0.108	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.943	0.973	9.805	0.636	0.636	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.030	0.007	10.830	0.073	0.073	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.742	0.832	12.921	0.062	0.062	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.001	0.012	14.321	0.044	0.044	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.967	-0.990	15.167	-0.257	-0.257	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.035	-0.012	17.639	0.042	0.042	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.007	0.013	17.828	0.023	0.023	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.015	0.006	20.792	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.804	0.899	18.914	0.162	0.162	0.000	0.000	0.000	0.000
17	A	19	PRO	0	0.036	0.011	23.998	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.056	0.012	21.260	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.923	0.959	19.753	0.204	0.204	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.004	0.017	21.948	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.023	0.010	21.443	0.010	0.010	0.000	0.000	0.000	0.000
22	A	24	GLY	0	-0.012	-0.010	22.392	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.046	-0.051	18.395	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.063	0.026	18.701	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.768	-0.888	17.150	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.907	-0.956	14.231	-0.350	-0.350	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.011	0.004	13.772	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.012	0.014	14.657	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.036	-0.019	10.668	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.836	0.914	9.739	0.252	0.252	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.009	0.005	10.544	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.021	-0.016	9.972	0.048	0.048	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.056	-0.032	6.194	0.072	0.072	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.014	-0.007	6.997	0.050	0.050	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.047	0.028	9.537	0.111	0.111	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.011	0.022	6.301	0.146	0.146	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.836	0.917	7.303	0.073	0.073	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.026	0.000	8.872	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.834	0.927	10.651	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.005	0.014	12.703	0.049	0.049	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.814	-0.894	14.127	0.053	0.053	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.039	-0.007	17.264	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.027	0.012	19.925	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.953	0.999	23.573	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.023	0.038	23.911	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.002	-0.015	25.375	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.013	0.008	26.241	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.006	0.006	28.270	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.003	-0.004	30.468	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.009	0.017	32.145	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.027	-0.023	34.023	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.014	-0.016	37.700	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.756	-0.852	39.761	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.019	-0.025	37.607	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.065	0.039	43.040	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.009	-0.013	42.393	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.038	-0.022	45.506	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.016	0.008	47.521	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.832	-0.891	47.385	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.013	-0.005	49.862	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.017	-0.011	44.667	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.011	-0.023	44.172	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.024	-0.001	46.443	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	TYR	0	0.017	0.012	45.687	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.040	0.014	48.841	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	GLN	0	0.059	0.021	46.463	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.811	-0.884	46.597	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.017	0.007	44.874	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.005	-0.025	41.318	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.929	0.954	43.188	0.017	0.017	0.000	0.000	0.000	0.000
71	A	73	GLN	0	-0.091	-0.059	45.518	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	MET	0	0.025	0.008	40.749	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.004	0.012	39.939	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.035	-0.027	41.976	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.045	-0.024	43.141	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.035	0.012	38.255	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.022	0.000	39.595	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.891	0.939	41.651	0.012	0.012	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.020	0.029	40.893	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.022	0.015	41.942	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.012	0.006	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.013	0.004	37.783	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.004	-0.006	31.665	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.039	-0.024	34.757	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.008	-0.001	36.724	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.010	-0.014	33.126	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.017	0.001	31.923	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.036	-0.014	32.633	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.027	-0.012	34.405	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.010	0.008	29.092	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.849	-0.909	28.122	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	CYS	0	-0.043	-0.001	28.186	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.004	0.006	29.169	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.006	-0.009	30.583	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.059	-0.045	29.404	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.012	-0.005	33.732	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.015	0.013	31.821	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.794	-0.882	35.677	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.024	0.014	34.371	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.035	0.006	37.768	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.032	0.002	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.052	-0.025	43.189	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.009	-0.002	46.785	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.927	-0.953	46.770	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.003	-0.017	42.990	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.002	0.008	46.661	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.839	-0.912	44.105	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	HIS	0	0.040	0.012	40.864	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.027	0.014	39.552	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.043	0.029	36.771	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.060	-0.030	36.959	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.007	0.001	33.074	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.791	0.878	37.136	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.772	0.836	35.083	0.006	0.006	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.761	0.877	38.085	0.014	0.014	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.004	0.015	36.475	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.847	0.895	39.746	0.028	0.028	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.029	-0.012	42.692	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.068	0.041	42.461	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.027	-0.001	39.249	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.004	-0.001	42.268	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.035	-0.048	43.682	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.090	0.056	39.740	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.020	-0.010	42.929	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	GLN	0	-0.142	-0.091	45.588	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.004	0.007	45.424	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.013	0.010	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.019	-0.005	38.697	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.098	-0.033	36.205	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.007	-0.030	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.067	0.021	35.145	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.757	-0.858	34.885	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.893	-0.930	36.538	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.047	0.015	32.898	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.928	-0.967	31.319	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.867	0.931	31.874	0.022	0.022	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.002	0.000	33.269	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.003	0.002	26.248	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.009	-0.001	28.451	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.029	0.009	29.830	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.006	-0.003	29.047	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.738	0.827	20.896	0.034	0.034	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.842	-0.876	26.678	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.027	0.001	29.290	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.000	0.010	24.515	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.863	0.901	24.554	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.775	0.865	26.132	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.016	0.005	26.554	0.005	0.005	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.018	-0.015	21.560	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.035	-0.010	24.130	0.009	0.009	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.830	-0.866	26.302	0.019	0.019	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.015	0.000	24.722	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.082	-0.035	23.527	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.017	-0.029	19.658	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.007	-0.010	19.111	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.020	0.014	21.011	0.011	0.011	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.007	0.010	22.307	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.003	0.000	25.077	0.009	0.009	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.029	0.000	27.714	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.867	-0.932	31.251	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	163	MET	0	0.011	0.004	34.150	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.105	0.038	37.941	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.064	-0.010	40.171	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.030	0.011	42.655	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.033	-0.018	36.323	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.001	-0.006	36.987	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.019	-0.016	37.808	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.061	0.035	36.971	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.003	0.010	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.008	0.006	33.556	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.030	0.016	35.308	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.022	0.013	30.232	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.006	-0.021	30.025	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.020	-0.009	31.250	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.011	0.005	32.998	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.038	-0.007	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.055	-0.032	26.109	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.004	0.023	29.283	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.038	-0.017	30.771	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	PRO	0	0.020	0.011	34.617	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.062	0.010	37.687	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.895	-0.975	39.469	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.046	-0.005	35.241	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.014	-0.017	33.532	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.047	-0.009	36.144	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.011	0.005	39.449	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.919	0.953	40.477	0.044	0.044	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.032	0.002	39.502	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.023	-0.016	40.582	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.003	0.002	42.601	0.002	0.002	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.026	0.005	44.437	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.040	0.016	46.346	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.865	-0.950	48.549	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.823	-0.878	49.626	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.044	0.021	47.852	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.020	0.001	43.407	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.871	0.911	45.441	0.034	0.034	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.835	0.912	47.555	0.032	0.032	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.879	0.945	40.021	0.052	0.052	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.909	0.965	41.495	0.054	0.054	0.000	0.000	0.000	0.000
201	A	203	GLN	0	0.011	0.012	43.939	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.030	0.011	44.055	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.015	-0.001	38.744	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.005	-0.005	40.947	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.865	0.932	43.024	0.038	0.038	0.000	0.000	0.000	0.000
206	A	208	ALA	0	0.016	0.018	39.953	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.006	-0.019	36.357	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.050	-0.017	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.784	0.887	41.289	0.045	0.045	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.037	-0.010	35.012	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	HIS	1	0.917	0.936	36.768	0.055	0.055	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.044	0.003	33.862	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.010	0.012	31.841	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.056	0.016	31.927	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	GLY	0	0.071	0.041	28.741	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	218	PRO	0	0.007	-0.008	25.327	0.005	0.005	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.046	0.009	28.558	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.892	-0.939	30.087	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.017	-0.018	31.438	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.008	-0.012	30.885	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.010	0.007	32.990	0.003	0.003	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.801	-0.890	35.782	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.035	-0.024	35.084	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.003	0.009	34.539	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.022	-0.013	34.637	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.038	0.013	34.413	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.746	-0.881	34.104	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.054	-0.020	31.609	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.011	0.004	29.911	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.012	0.012	29.161	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.033	-0.017	27.340	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.012	-0.002	25.464	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.022	0.010	24.389	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.041	-0.023	24.574	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.017	-0.048	21.429	0.002	0.002	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.010	-0.007	20.062	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.779	-0.830	19.824	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.024	-0.003	19.955	0.008	0.008	0.000	0.000	0.000	0.000
239	A	241	TYR	0	-0.027	-0.008	12.384	0.016	0.016	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.846	-0.897	15.240	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.048	-0.016	16.358	0.025	0.025	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.003	0.008	13.811	0.025	0.025	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.050	-0.017	14.044	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	246	PRO	0	-0.043	-0.027	15.051	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.018	-0.001	16.538	0.028	0.028	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.012	-0.012	19.328	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.015	0.018	21.690	0.011	0.011	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.727	-0.872	24.270	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.012	-0.002	28.040	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.026	0.007	30.033	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.035	0.011	31.068	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.018	0.017	27.090	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	THR	0	0.009	-0.003	25.056	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.016	0.007	26.574	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.025	0.013	28.036	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.018	0.003	22.797	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.034	-0.009	23.012	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.015	-0.004	24.208	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.016	0.006	21.984	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	TRP	0	0.001	-0.002	18.379	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.822	0.908	20.110	0.132	0.132	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.031	-0.007	22.377	0.005	0.005	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.010	0.018	17.398	0.005	0.005	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.019	-0.002	15.722	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.049	0.019	12.804	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.012	0.002	13.480	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.888	0.936	15.702	0.282	0.282	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.896	-0.933	10.590	-0.501	-0.501	0.000	0.000	0.000	0.000
269	A	271	HIS	0	-0.013	-0.008	10.894	0.011	0.011	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.027	0.008	14.290	0.038	0.038	0.000	0.000	0.000	0.000
271	A	273	PHE	0	0.020	0.009	13.958	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.040	0.019	19.149	0.021	0.021	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.036	0.020	22.556	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	HIS	0	-0.078	-0.052	24.876	0.004	0.004	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.036	-0.005	27.330	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.034	-0.040	29.529	0.007	0.007	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.810	0.865	32.817	0.050	0.050	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.810	-0.904	34.865	-0.057	-0.057	0.000	0.000	0.000	0.000
279	A	281	PRO	0	0.029	-0.002	34.166	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.038	0.020	33.496	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	283	HIS	0	-0.011	0.019	27.237	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.935	0.967	28.549	0.100	0.100	0.000	0.000	0.000	0.000
283	A	285	HIS	0	0.057	0.033	27.797	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	286	GLN	0	-0.025	-0.027	26.753	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.010	0.005	23.705	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.904	-0.948	22.937	-0.141	-0.141	0.000	0.000	0.000	0.000
287	A	289	ALA	0	-0.028	-0.008	23.266	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.053	-0.038	20.399	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	291	GLY	0	-0.006	0.012	18.875	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.042	-0.020	17.078	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.934	0.966	20.278	0.164	0.164	0.000	0.000	0.000	0.000
292	A	294	PRO	0	0.006	0.024	21.914	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	295	LEU	0	-0.042	-0.028	21.083	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	296	LEU	0	-0.030	-0.010	24.498	0.006	0.006	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.892	-0.966	28.342	-0.091	-0.091	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.005	-0.011	31.274	0.003	0.003	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.781	-0.850	34.468	-0.053	-0.053	0.000	0.000	0.000	0.000
298	A	300	LEU	0	0.009	0.019	32.091	0.004	0.004	0.000	0.000	0.000	0.000
299	A	301	ALA	0	-0.028	-0.037	35.439	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.031	-0.006	36.349	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	GLY	0	0.072	0.057	33.777	0.002	0.002	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.786	-0.904	34.339	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.080	0.023	30.215	0.002	0.002	0.000	0.000	0.000	0.000
304	A	306	THR	0	-0.111	-0.066	30.182	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.038	0.006	30.288	0.002	0.002	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.030	-0.025	25.913	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.014	0.001	26.288	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	310	LEU	0	-0.026	-0.010	28.349	0.001	0.001	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.009	0.021	24.574	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	312	MET	0	-0.024	-0.002	23.750	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	313	PRO	0	-0.009	-0.012	23.875	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.018	0.014	23.984	0.000	0.000	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.015	0.014	18.539	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	316	ARG	1	0.794	0.878	19.785	0.022	0.022	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.003	-0.003	21.434	0.005	0.005	0.000	0.000	0.000	0.000
316	A	318	ALA	0	0.013	-0.006	18.345	0.001	0.001	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.004	0.001	16.844	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	320	ARG	1	0.802	0.873	17.640	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	321	ILE	0	0.008	0.014	18.615	0.009	0.009	0.000	0.000	0.000	0.000
320	A	322	LEU	0	0.018	0.001	12.786	0.008	0.008	0.000	0.000	0.000	0.000
321	A	323	HIS	0	-0.041	-0.034	16.889	0.030	0.030	0.000	0.000	0.000	0.000
322	A	324	MET	0	-0.012	0.018	19.184	0.013	0.013	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.045	0.040	20.374	0.003	0.003	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.014	-0.023	18.682	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	327	PHE	0	-0.004	-0.022	21.656	0.010	0.010	0.000	0.000	0.000	0.000
326	A	328	GLN	0	-0.017	0.000	22.473	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.791	-0.847	19.918	0.038	0.038	0.000	0.000	0.000	0.000
328	A	330	ALA	0	-0.013	-0.003	24.330	0.004	0.004	0.000	0.000	0.000	0.000
329	A	331	GLY	0	-0.005	0.018	27.288	0.000	0.000	0.000	0.000	0.000	0.000
330	A	332	VAL	0	-0.039	-0.018	28.071	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	333	SER	0	0.024	-0.003	28.076	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.893	0.945	22.025	0.076	0.076	0.000	0.000	0.000	0.000
333	A	335	GLY	0	-0.011	0.001	27.556	-0.006	-0.006	0.000	0.000	0.000	0.000

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