FMO DATABASE

FMODB ID: QYLYY

Calculation Name: 4J3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q92RS8

Base Structure: X-ray

Registration Date: 2023-06-22

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2792251.824505
FMO2-HF: Nuclear repulsion	2699784.743721
FMO2-HF: Total energy	-92467.080784
FMO2-MP2: Total energy	-92737.109084

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:7:MET)

Summations of interaction energy for fragment #1(A:7:MET)

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.
-6.219	-1.562	9.214	-3.668	-10.203	-0.008

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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	9	ARG	1	0.772	0.867	3.456	1.717	4.139	0.057	-1.252	-1.227	0.002
4	A	10	LEU	0	-0.014	0.008	5.859	0.197	0.197	0.000	0.000	0.000	0.000
5	A	11	PHE	0	-0.001	-0.013	9.092	0.142	0.142	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.047	-0.017	11.890	0.068	0.068	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.831	-0.928	14.515	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	14	ASN	0	-0.012	-0.010	16.619	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	15	ALA	0	-0.021	-0.006	16.731	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.048	-0.011	11.758	0.067	0.067	0.000	0.000	0.000	0.000
11	A	17	HIS	0	-0.017	-0.017	15.427	-0.066	-0.066	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.051	0.023	13.835	0.072	0.072	0.000	0.000	0.000	0.000
13	A	19	GLY	0	-0.005	0.007	14.034	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.014	0.008	14.982	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.877	0.922	14.630	-0.320	-0.320	0.000	0.000	0.000	0.000
16	A	22	HIS	0	0.025	0.016	13.295	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.937	-0.968	14.476	0.349	0.349	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.001	0.002	14.363	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	25	THR	0	-0.002	-0.015	15.784	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.814	0.888	18.354	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.733	-0.817	13.559	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	28	GLN	0	-0.040	-0.050	14.330	0.036	0.036	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.021	-0.002	7.649	0.060	0.060	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.018	0.010	10.045	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	31	TYR	0	-0.052	-0.048	10.335	0.084	0.084	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.009	0.010	10.115	0.200	0.200	0.000	0.000	0.000	0.000
27	A	33	ILE	0	-0.019	-0.022	11.742	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.029	0.026	14.617	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.023	-0.036	12.366	0.069	0.069	0.000	0.000	0.000	0.000
30	A	36	LEU	0	0.050	0.023	6.448	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	37	ARG	1	0.893	0.969	9.459	-0.122	-0.122	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.025	0.028	5.177	0.052	0.052	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.029	-0.017	9.405	-0.206	-0.206	0.000	0.000	0.000	0.000
34	A	40	GLU	-1	-0.828	-0.921	10.860	0.715	0.715	0.000	0.000	0.000	0.000
35	A	41	GLY	0	0.013	0.012	9.888	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.046	-0.009	6.934	0.103	0.103	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.010	-0.006	2.803	-2.010	-2.731	3.663	-0.971	-1.971	0.002
38	A	44	LEU	0	-0.014	-0.009	2.271	-0.016	0.846	2.942	-1.408	-2.397	-0.004
39	A	45	LEU	0	-0.020	-0.005	2.218	-0.293	0.660	1.710	0.323	-2.986	-0.007
40	A	46	VAL	0	0.005	0.001	4.431	-0.716	-0.681	-0.001	-0.019	-0.015	0.000
41	A	47	PHE	0	0.021	-0.006	8.223	0.040	0.040	0.000	0.000	0.000	0.000
42	A	48	ASN	0	0.019	-0.022	11.277	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.001	0.002	14.876	0.014	0.014	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.763	0.896	16.721	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.751	-0.859	15.653	0.108	0.108	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.009	0.012	13.853	0.076	0.076	0.000	0.000	0.000	0.000
47	A	53	GLU	-1	-0.798	-0.872	6.360	-1.641	-1.641	0.000	0.000	0.000	0.000
48	A	54	TRP	0	-0.011	-0.022	8.942	0.107	0.107	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.758	0.855	2.383	-3.382	-2.422	0.845	-0.329	-1.476	-0.001
50	A	56	ALA	0	-0.004	-0.010	5.704	-1.066	-1.051	-0.001	-0.006	-0.007	0.000
51	A	57	GLU	-1	-0.830	-0.896	5.928	2.686	2.817	-0.001	-0.006	-0.124	0.000
52	A	58	ILE	0	-0.002	0.003	7.329	-0.440	-0.440	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.015	-0.006	10.618	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	60	MET	0	-0.073	-0.016	14.213	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	61	PRO	0	0.050	0.041	16.527	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.015	0.016	19.885	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.823	0.906	18.208	-0.363	-0.363	0.000	0.000	0.000	0.000
58	A	64	LYN	0	0.028	0.006	16.500	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	65	GLN	0	-0.019	0.010	18.630	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.004	-0.033	13.548	0.048	0.048	0.000	0.000	0.000	0.000
61	A	67	VAL	0	-0.002	0.011	14.760	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.024	0.024	9.236	0.124	0.124	0.000	0.000	0.000	0.000
63	A	69	VAL	0	-0.016	-0.022	11.102	-0.191	-0.191	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.026	0.019	10.140	0.294	0.294	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.034	-0.009	8.306	-0.192	-0.192	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.834	-0.916	6.741	0.994	0.994	0.000	0.000	0.000	0.000
67	A	73	GLN	0	-0.042	-0.018	9.454	0.195	0.195	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.022	-0.026	6.741	0.013	0.013	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.789	0.880	8.291	0.698	0.698	0.000	0.000	0.000	0.000
70	A	76	PRO	0	0.047	0.036	11.990	0.034	0.034	0.000	0.000	0.000	0.000
71	A	77	GLN	0	-0.002	-0.012	15.078	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.033	-0.007	15.174	0.021	0.021	0.000	0.000	0.000	0.000
73	A	79	ALA	0	-0.009	-0.007	18.208	0.012	0.012	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.004	-0.012	20.595	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	81	CYS	0	0.018	0.027	20.422	0.008	0.008	0.000	0.000	0.000	0.000
76	A	82	ASP	-1	-0.781	-0.884	22.767	-0.133	-0.133	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.014	0.013	24.692	0.014	0.014	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.020	0.005	26.148	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	85	TYR	0	0.013	-0.005	26.716	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.005	0.007	28.656	0.002	0.002	0.000	0.000	0.000	0.000
81	A	87	PHE	0	-0.006	-0.013	28.641	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.056	0.043	32.136	0.006	0.006	0.000	0.000	0.000	0.000
83	A	89	PRO	0	-0.050	-0.017	32.426	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.009	0.004	30.966	0.010	0.010	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.834	0.904	33.960	0.110	0.110	0.000	0.000	0.000	0.000
86	A	92	VAL	0	-0.080	-0.048	34.386	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.049	0.011	30.681	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.783	0.872	23.774	0.310	0.310	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.051	0.033	26.548	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.747	-0.837	22.556	-0.315	-0.315	0.000	0.000	0.000	0.000
91	A	97	TYR	0	0.017	-0.004	21.488	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.043	-0.017	22.595	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	99	VAL	0	-0.006	0.004	21.567	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.029	-0.031	17.688	0.025	0.025	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.814	0.880	18.184	0.512	0.512	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.003	0.001	20.784	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.005	0.007	16.237	0.011	0.011	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.810	-0.901	15.585	-0.636	-0.636	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.078	-0.018	17.366	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	106	GLY	0	0.055	0.035	19.365	0.037	0.037	0.000	0.000	0.000	0.000
101	A	107	ALA	0	-0.030	-0.020	20.330	0.041	0.041	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.013	0.009	21.932	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.030	-0.011	23.296	0.014	0.014	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.009	0.001	22.926	0.002	0.002	0.000	0.000	0.000	0.000
105	A	111	GLN	0	-0.023	-0.030	26.988	0.013	0.013	0.000	0.000	0.000	0.000
106	A	112	PRO	0	-0.005	-0.001	30.147	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.000	0.003	32.548	0.011	0.011	0.000	0.000	0.000	0.000
108	A	114	MET	0	-0.040	-0.018	35.967	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.012	-0.046	38.546	0.002	0.002	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.018	-0.020	41.313	0.002	0.002	0.000	0.000	0.000	0.000
111	A	117	HIS	0	-0.056	-0.030	42.185	0.008	0.008	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.042	-0.008	37.837	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	119	GLN	0	0.025	0.008	39.102	0.007	0.007	0.000	0.000	0.000	0.000
114	A	120	GLY	0	0.005	0.024	35.650	0.001	0.001	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.909	0.931	34.943	0.112	0.112	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.064	0.036	30.230	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	123	GLY	0	-0.019	0.001	30.648	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.004	-0.008	29.579	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.082	0.026	28.440	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.936	-0.946	25.760	-0.144	-0.144	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.972	0.974	24.257	0.186	0.186	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.005	0.015	23.462	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.837	0.881	22.757	0.126	0.126	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.030	0.016	19.873	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.055	-0.044	18.643	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.011	0.006	18.339	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.021	0.000	14.854	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.868	-0.917	14.223	-0.744	-0.744	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.020	0.001	13.260	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.015	0.000	13.237	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.851	-0.932	10.022	-0.914	-0.914	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.006	-0.004	8.607	-0.784	-0.784	0.000	0.000	0.000	0.000
133	A	139	CYS	0	-0.060	-0.023	8.844	-0.316	-0.316	0.000	0.000	0.000	0.000
134	A	140	GLY	0	0.011	0.026	9.019	0.054	0.054	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.009	0.010	9.648	0.199	0.199	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.012	-0.010	10.313	0.062	0.062	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.009	0.011	13.904	0.090	0.090	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.014	-0.013	15.202	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	145	PRO	0	-0.008	0.005	18.244	0.043	0.043	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.011	0.023	21.428	0.003	0.003	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.011	-0.016	23.910	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.882	-0.927	26.669	-0.132	-0.132	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.814	-0.910	30.465	-0.129	-0.129	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.058	-0.034	33.378	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.838	0.914	35.407	0.099	0.099	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.789	0.875	38.204	0.077	0.077	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.027	0.005	38.973	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.790	-0.894	40.720	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.848	-0.927	41.541	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.030	-0.009	36.410	0.002	0.002	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.020	-0.006	40.283	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	ILE	0	-0.023	-0.005	42.446	0.004	0.004	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.824	-0.900	40.863	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	160	TRP	0	-0.012	0.000	34.099	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	PRO	0	0.020	0.021	36.053	0.006	0.006	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.867	0.901	38.387	0.070	0.070	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.863	-0.912	36.035	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.767	0.874	30.101	0.134	0.134	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.814	0.905	35.523	0.100	0.100	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.018	-0.012	34.703	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.017	0.005	33.496	0.006	0.006	0.000	0.000	0.000	0.000
162	A	168	PHE	0	0.028	-0.002	34.628	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	169	CYS	0	-0.028	-0.009	34.797	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.826	-0.911	37.439	-0.096	-0.096	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.956	-0.964	40.706	-0.102	-0.102	0.000	0.000	0.000	0.000
166	A	172	GLY	0	-0.022	-0.003	42.305	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ASN	0	-0.053	-0.052	43.734	0.007	0.007	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.822	-0.875	46.080	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.050	-0.035	42.153	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.027	-0.040	39.702	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.006	-0.008	36.293	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	178	PRO	0	0.048	0.024	33.773	0.006	0.006	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.035	0.018	31.444	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.011	-0.019	35.415	0.002	0.002	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.017	0.003	38.361	0.005	0.005	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.020	-0.015	32.006	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.907	-0.964	34.982	-0.119	-0.119	0.000	0.000	0.000	0.000
178	A	184	GLY	0	-0.048	-0.007	36.848	0.006	0.006	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.085	-0.031	35.144	0.004	0.004	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.010	0.003	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.844	-0.904	36.358	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.916	0.948	30.821	0.093	0.093	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.807	0.894	30.603	0.103	0.103	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.043	0.025	29.331	0.005	0.005	0.000	0.000	0.000	0.000
185	A	191	ALA	0	0.009	0.003	30.604	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.007	0.025	28.627	0.007	0.007	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.034	-0.015	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	194	ILE	0	-0.018	-0.009	30.751	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.052	0.023	33.932	0.001	0.001	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.006	-0.016	35.405	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.778	-0.902	35.486	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.039	-0.010	37.747	0.003	0.003	0.000	0.000	0.000	0.000
193	A	199	GLY	0	0.025	0.022	39.662	0.006	0.006	0.000	0.000	0.000	0.000
194	A	200	PHE	0	0.026	0.010	37.294	0.002	0.002	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.002	-0.027	42.498	0.004	0.004	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.771	-0.889	46.218	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.042	0.024	48.664	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.738	-0.815	43.300	-0.099	-0.099	0.000	0.000	0.000	0.000
199	A	205	ARG	1	0.819	0.901	43.662	0.091	0.091	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.816	-0.898	45.423	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.049	-0.007	45.396	0.002	0.002	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.031	-0.018	40.389	0.000	0.000	0.000	0.000	0.000	0.000
203	A	209	ARG	1	0.749	0.840	43.993	0.086	0.086	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.049	-0.014	46.115	0.003	0.003	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.845	0.923	43.230	0.078	0.078	0.000	0.000	0.000	0.000
206	A	212	ASP	-1	-0.870	-0.937	44.597	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	213	PHE	0	-0.029	-0.020	40.005	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	VAL	0	0.002	0.008	39.581	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	215	THR	0	-0.009	0.005	38.339	0.007	0.007	0.000	0.000	0.000	0.000
210	A	216	ALA	0	0.004	0.016	38.508	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	217	ILE	0	-0.012	-0.017	33.684	0.001	0.001	0.000	0.000	0.000	0.000
212	A	218	PRO	0	0.029	0.040	38.003	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	219	LEU	0	-0.007	-0.026	32.276	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	220	GLY	0	0.008	0.012	35.241	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	221	PRO	0	-0.023	-0.017	37.274	0.002	0.002	0.000	0.000	0.000	0.000
216	A	222	ARG	1	0.919	0.949	34.175	0.150	0.150	0.000	0.000	0.000	0.000
217	A	223	ILE	0	0.045	0.043	37.524	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.010	-0.006	31.981	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	225	ARG	1	0.882	0.924	30.491	0.200	0.200	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.075	0.034	32.470	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	227	ASP	-1	-0.796	-0.893	28.007	-0.223	-0.223	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.062	-0.032	27.535	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	229	ALA	0	0.007	-0.008	28.877	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.027	0.023	27.515	0.001	0.001	0.000	0.000	0.000	0.000
225	A	231	VAL	0	0.026	0.006	23.212	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	232	ALA	0	-0.005	-0.003	25.748	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	233	ALA	0	0.033	0.005	28.302	0.005	0.005	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.001	-0.004	24.324	0.003	0.003	0.000	0.000	0.000	0.000
229	A	235	ALA	0	0.021	0.023	24.667	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	236	VAL	0	-0.020	-0.007	25.625	0.007	0.007	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.013	0.016	28.257	0.012	0.012	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.021	-0.021	22.129	0.040	0.040	0.000	0.000	0.000	0.000
233	A	239	ALA	0	-0.038	-0.018	25.692	0.006	0.006	0.000	0.000	0.000	0.000
234	A	240	THR	0	-0.031	-0.026	26.651	0.012	0.012	0.000	0.000	0.000	0.000
235	A	241	LEU	0	-0.038	-0.032	29.165	0.010	0.010	0.000	0.000	0.000	0.000
236	A	242	GLY	0	-0.019	0.006	25.973	0.008	0.008	0.000	0.000	0.000	0.000
237	A	243	ASP	-1	-0.878	-0.945	20.940	-0.309	-0.309	0.000	0.000	0.000	0.000
238	A	244	TRP	0	-0.008	-0.012	20.144	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.815	0.938	22.214	0.173	0.173	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)