FMO DATABASE

FMODB ID: 3JJJL

Calculation Name: 4F1R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F1R

Chain ID: A

ChEMBL ID:

UniProt ID: Q51380

Base Structure: X-ray

Registration Date: 2023-09-21

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3767732.176009
FMO2-HF: Nuclear repulsion	3662934.609721
FMO2-HF: Total energy	-104797.566288
FMO2-MP2: Total energy	-105103.690268

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-26.011	-13.154	25.697	-12.947	-25.607	-0.078

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

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 : -0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.003	0.001	2.298	-1.312	0.977	2.643	-1.208	-3.724	0.000
4	A	4	ILE	0	-0.002	0.008	4.719	-0.130	-0.078	-0.001	-0.010	-0.041	0.000
5	A	5	SER	0	0.025	0.017	8.497	0.250	0.250	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.032	-0.024	11.218	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.068	0.035	14.840	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.010	-0.005	17.627	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.012	-0.007	20.085	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.038	0.026	23.039	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.028	-0.034	18.986	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.003	0.000	22.476	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.031	0.012	25.629	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.009	0.001	21.225	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.001	-0.015	22.260	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.876	-0.917	23.174	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.822	0.933	24.280	0.068	0.068	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.009	0.002	23.097	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.020	-0.012	16.719	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.050	0.017	17.486	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.031	0.015	17.493	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.022	-0.010	13.385	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.007	-0.004	12.512	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.004	0.010	12.928	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.044	-0.014	13.626	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.031	-0.021	10.764	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.050	-0.023	7.629	0.062	0.062	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.044	0.034	6.041	0.082	0.082	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.779	-0.871	2.319	-2.908	-1.001	4.290	-3.025	-3.172	-0.032
30	A	30	VAL	0	-0.012	-0.016	4.425	0.578	0.872	0.000	-0.029	-0.265	0.000
31	A	31	ILE	0	0.005	0.002	6.060	-0.546	-0.546	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.077	-0.028	9.349	0.201	0.201	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.057	0.036	11.478	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.024	-0.034	12.967	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.698	-0.835	17.651	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.002	-0.009	19.493	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.811	0.888	21.922	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.025	0.000	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.035	-0.050	24.860	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.002	-0.021	24.493	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.022	-0.002	25.501	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.819	-0.881	26.579	0.066	0.066	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.073	-0.056	20.319	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.929	-0.943	22.550	0.173	0.173	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.866	-0.902	24.919	0.086	0.086	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.044	-0.026	23.559	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.084	-0.071	22.936	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.013	0.005	20.275	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.001	0.011	17.110	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.030	-0.007	13.569	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.869	-0.933	15.849	0.244	0.244	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.060	-0.036	13.649	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.142	-0.094	8.314	0.090	0.090	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.002	0.002	12.280	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.026	0.013	13.060	0.053	0.053	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.006	-0.003	13.170	0.023	0.023	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.042	0.000	16.308	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.044	-0.013	18.850	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.797	-0.895	20.988	0.095	0.095	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.064	-0.016	24.325	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.823	-0.918	26.641	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.043	-0.014	30.210	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.086	0.041	27.848	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.855	-0.937	27.075	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.102	-0.064	28.222	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.036	-0.027	24.115	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.011	0.043	22.212	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.084	-0.037	16.616	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.012	0.002	16.350	0.023	0.023	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.033	-0.020	9.743	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.011	-0.002	10.989	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.051	-0.064	8.128	0.259	0.259	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.871	0.940	5.483	-0.854	-0.854	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.028	-0.007	7.390	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.007	0.023	9.614	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.020	0.007	10.576	0.071	0.071	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.896	0.948	11.832	-0.802	-0.802	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.001	-0.007	13.605	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.019	0.009	13.637	0.119	0.119	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.017	0.005	15.586	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.019	0.007	16.714	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.024	0.026	19.172	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.102	-0.060	17.338	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.030	-0.009	20.871	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.044	-0.029	21.767	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.865	-0.936	25.802	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.015	-0.001	26.465	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.038	0.019	21.812	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.782	-0.908	23.500	0.086	0.086	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.821	0.924	25.059	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.002	-0.012	25.148	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.090	0.050	22.572	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.789	0.881	20.294	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.033	-0.037	14.142	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.024	0.020	14.713	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.012	0.000	11.644	-0.059	-0.059	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.023	0.022	9.764	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.784	-0.869	9.592	0.753	0.753	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.022	-0.002	6.795	0.220	0.220	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.837	-0.913	8.757	0.339	0.339	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.823	0.892	7.650	-0.314	-0.314	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.010	0.001	3.522	-0.504	-0.226	0.006	-0.051	-0.234	0.000
103	A	103	SER	0	-0.036	-0.040	6.743	0.439	0.439	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.008	-0.004	3.384	-0.728	-0.289	0.444	-0.149	-0.734	0.001
105	A	105	ALA	0	0.002	0.001	7.532	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.008	0.005	10.460	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.004	-0.004	12.884	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.000	0.009	15.582	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.008	0.006	18.812	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.006	0.014	21.632	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.076	0.019	24.973	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.002	-0.003	26.063	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.045	-0.025	26.920	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.008	0.005	30.952	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.042	0.029	33.849	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.868	-0.940	34.540	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.919	-0.952	35.125	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.023	-0.015	31.016	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.021	0.010	29.852	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.038	-0.023	30.721	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.022	0.024	28.590	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.767	0.859	24.827	0.112	0.112	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.018	-0.009	26.452	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.862	0.924	27.917	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.001	0.003	20.340	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.045	-0.010	23.341	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.863	-0.914	23.948	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.835	-0.904	25.022	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.009	-0.015	15.516	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.014	-0.008	20.413	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.013	-0.005	22.252	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.003	-0.012	14.832	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.020	0.003	15.453	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.030	-0.005	18.623	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.894	0.945	21.454	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.016	-0.009	15.953	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.904	0.979	16.505	0.144	0.144	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.901	0.946	17.164	0.025	0.025	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.883	0.949	14.702	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.932	0.959	14.913	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.752	0.903	9.505	-0.736	-0.736	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.806	-0.871	6.954	-0.392	-0.392	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.008	-0.031	7.932	0.233	0.233	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.018	0.014	2.813	-0.756	-0.324	0.314	-0.118	-0.627	-0.001
145	A	145	TYR	0	0.021	0.008	7.184	0.308	0.308	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.042	-0.018	8.178	-0.200	-0.200	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.038	0.026	10.480	0.101	0.101	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.015	-0.013	14.080	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.005	-0.020	16.009	0.036	0.036	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.018	-0.021	19.232	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.004	0.027	21.095	0.016	0.016	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.011	0.005	20.829	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.016	-0.022	20.047	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.027	-0.028	21.095	0.036	0.036	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.917	0.957	24.369	0.151	0.151	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.042	-0.012	21.554	0.011	0.011	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.786	-0.877	20.101	-0.357	-0.357	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.004	-0.007	22.951	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.796	0.921	26.067	0.177	0.177	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.052	-0.034	28.684	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.113	0.037	29.340	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.908	0.954	30.978	0.113	0.113	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.845	-0.925	34.203	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.009	0.002	30.016	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.034	-0.017	31.310	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.024	-0.010	32.990	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.013	0.006	31.618	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.011	-0.001	29.699	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.043	0.020	25.715	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.032	-0.025	25.494	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.024	0.034	27.885	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.003	-0.011	28.770	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.044	0.010	29.376	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.711	-0.835	25.498	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.819	0.907	24.607	0.134	0.134	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.049	0.022	24.746	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.010	0.009	19.519	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.021	-0.005	18.634	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.892	-0.924	20.770	-0.219	-0.219	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.876	-0.920	22.751	-0.140	-0.140	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.047	-0.031	16.934	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.047	-0.040	14.281	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.009	0.021	18.451	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.108	-0.067	21.022	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.035	-0.020	19.001	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.027	-0.009	17.813	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.023	-0.011	12.648	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.006	-0.003	11.672	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.770	-0.867	12.144	-0.612	-0.612	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.031	0.004	8.399	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.025	0.007	10.175	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.846	0.899	12.635	0.467	0.467	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.869	-0.914	11.546	-0.613	-0.613	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.070	-0.021	11.241	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.027	-0.009	14.311	0.101	0.101	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.949	0.950	17.086	0.383	0.383	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.902	-0.936	19.890	-0.347	-0.347	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.011	-0.007	20.990	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.832	-0.918	22.891	-0.211	-0.211	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.005	0.029	18.323	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.028	-0.017	20.037	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.023	-0.062	17.577	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.054	0.042	19.479	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.009	-0.028	20.806	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.034	0.017	26.252	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.885	-0.918	29.287	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.044	-0.040	30.268	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.914	-0.961	31.869	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.010	-0.015	34.104	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.014	0.003	30.220	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.747	-0.843	27.184	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	212	MET	0	-0.028	-0.009	29.720	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.024	-0.016	32.272	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.020	-0.005	25.095	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.006	0.001	28.176	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.005	-0.002	25.247	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.021	-0.010	23.955	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.801	0.879	14.464	0.475	0.475	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.009	19.609	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.782	-0.816	14.985	-0.226	-0.226	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.036	-0.036	13.153	-0.071	-0.071	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.031	0.007	6.184	-0.315	-0.315	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.016	0.011	9.659	-0.108	-0.108	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.024	-0.001	6.284	0.040	0.040	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.042	-0.006	9.158	0.092	0.092	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.030	0.001	9.898	-0.123	-0.123	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.041	-0.007	10.692	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.025	0.003	4.647	-0.162	-0.069	-0.001	-0.003	-0.089	0.000
229	A	229	ARG	1	0.937	0.981	7.836	0.178	0.178	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.758	0.857	10.438	0.698	0.698	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.005	0.007	5.443	0.171	0.171	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.032	0.007	6.242	-0.854	-0.854	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.873	0.948	5.750	1.631	1.631	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.061	-0.057	7.766	0.482	0.482	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.044	0.024	9.147	-0.346	-0.346	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.850	0.933	9.571	1.148	1.148	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.025	0.010	13.240	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.031	0.007	15.085	0.045	0.045	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.891	0.920	18.075	0.190	0.190	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.027	0.021	20.973	0.025	0.025	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.015	0.000	18.495	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.848	0.891	19.569	0.136	0.136	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.037	-0.021	18.039	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.016	0.001	20.583	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.074	-0.025	23.279	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.010	-0.018	18.953	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.047	-0.016	17.930	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.014	-0.007	13.881	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.034	-0.002	10.475	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.034	-0.028	8.847	-0.055	-0.055	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.004	-0.004	6.126	0.173	0.173	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.812	-0.882	4.840	-2.426	-2.426	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.040	-0.026	2.351	-1.354	1.504	2.284	-1.442	-3.699	-0.008
254	A	254	ASP	-1	-0.853	-0.915	2.227	-8.429	-7.142	2.213	-1.624	-1.877	-0.021
255	A	255	TRP	0	-0.028	-0.024	2.083	-2.242	-0.216	2.745	-1.452	-3.319	0.003
256	A	256	GLN	0	0.032	0.017	2.365	-4.805	-4.261	5.094	-2.234	-3.403	-0.026
257	A	257	LEU	0	0.013	-0.002	2.691	-0.607	-0.362	5.645	-1.585	-4.305	0.005
258	A	258	SER	0	-0.007	-0.002	4.249	-1.753	-1.640	0.021	-0.017	-0.118	0.001
259	A	259	ILE	0	0.034	0.021	7.984	0.143	0.143	0.000	0.000	0.000	0.000

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