FMO DATABASE

FMODB ID: LNNN9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3776148.726884
FMO2-HF: Nuclear repulsion	3671350.727368
FMO2-HF: Total energy	-104797.999517
FMO2-MP2: Total energy	-105104.130459

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.
-27.06	-15.469	27.515	-13.137	-25.969	-0.074

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 : -0.035 / q_NPA : 0.003

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	0.000	2.361	-0.851	0.530	3.901	-1.206	-4.075	-0.001
4	A	4	ILE	0	-0.015	0.000	4.609	-0.278	-0.234	-0.001	-0.012	-0.032	0.000
5	A	5	SER	0	0.008	0.005	8.420	0.273	0.273	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.037	-0.019	11.297	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.057	0.028	14.787	0.064	0.064	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.003	0.000	17.766	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.016	-0.018	20.252	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.039	0.026	23.145	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.026	-0.025	19.009	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.009	0.005	22.489	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.044	0.023	25.572	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.022	-0.009	20.865	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.005	-0.013	21.985	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.883	-0.922	22.894	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.800	0.909	24.170	0.068	0.068	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.022	0.010	22.817	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.026	-0.017	16.202	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.041	0.022	17.295	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.036	0.015	17.121	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.015	-0.008	13.253	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.005	-0.010	12.238	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.002	0.007	12.647	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.014	-0.001	13.564	0.026	0.026	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.057	-0.030	10.656	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.016	0.002	7.979	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.036	0.029	5.797	0.020	0.020	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.794	-0.882	2.357	-5.146	-2.748	3.604	-2.899	-3.104	-0.030
30	A	30	VAL	0	-0.008	-0.015	4.399	0.635	0.918	0.000	-0.026	-0.257	0.000
31	A	31	ILE	0	0.006	0.004	6.067	-0.515	-0.515	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.066	-0.012	9.312	0.192	0.192	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.045	0.025	11.436	-0.126	-0.126	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.016	-0.029	13.182	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.716	-0.833	17.714	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.001	-0.014	19.383	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.799	0.882	21.835	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.000	0.012	23.835	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.036	-0.057	24.802	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.010	-0.026	24.070	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.002	0.007	25.135	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.843	-0.890	26.457	0.064	0.064	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.075	-0.051	20.591	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.926	-0.950	22.481	0.161	0.161	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.879	-0.898	24.780	0.078	0.078	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.023	-0.025	23.541	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.107	-0.077	22.768	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.042	0.011	20.090	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.025	-0.005	16.417	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.030	-0.011	13.215	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.892	-0.944	15.519	0.202	0.202	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.039	-0.024	13.273	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.123	-0.080	8.073	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.023	0.017	12.173	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.034	0.014	12.832	0.050	0.050	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.006	-0.002	13.076	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.052	0.005	16.219	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.073	-0.009	18.670	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.777	-0.889	21.018	0.107	0.107	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.027	0.000	24.236	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.843	-0.915	27.231	0.050	0.050	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.034	-0.007	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.056	0.023	28.128	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.832	-0.920	27.285	0.026	0.026	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.096	-0.057	28.425	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.009	-0.029	24.278	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.021	0.050	22.363	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.083	-0.042	16.883	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.025	0.004	16.213	0.016	0.016	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.045	-0.024	9.470	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.020	0.004	10.838	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.056	-0.068	7.966	0.284	0.284	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.846	0.928	5.265	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.039	-0.007	7.322	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.006	0.016	9.628	0.050	0.050	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.053	-0.007	10.497	0.061	0.061	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.904	0.942	11.863	-0.792	-0.792	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.005	-0.002	13.867	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.021	0.004	13.887	0.121	0.121	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.029	-0.003	15.809	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.012	-0.009	16.781	0.034	0.034	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.025	0.030	19.269	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.119	-0.072	17.485	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.032	-0.010	21.205	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.046	-0.036	21.839	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.808	-0.883	25.863	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.045	0.016	26.463	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.021	0.013	21.742	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.767	-0.896	23.778	0.101	0.101	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.787	0.880	24.838	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.047	-0.034	25.524	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.106	0.056	22.912	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.762	0.864	20.752	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.016	-0.039	14.363	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.021	0.022	14.630	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.031	-0.005	11.743	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.030	0.024	9.828	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.774	-0.853	9.778	0.803	0.803	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.022	0.010	7.161	0.214	0.214	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.818	-0.900	9.018	0.264	0.264	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.833	0.904	7.833	-0.232	-0.232	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.021	-0.010	3.715	-0.474	-0.217	0.003	-0.045	-0.215	0.000
103	A	103	SER	0	-0.031	-0.040	6.852	0.289	0.289	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.002	0.000	3.372	-0.692	-0.239	0.446	-0.152	-0.746	0.001
105	A	105	ALA	0	0.011	0.001	7.492	-0.062	-0.062	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.012	0.008	10.557	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.011	-0.004	13.230	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.003	0.006	16.085	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.002	0.015	19.305	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.003	0.007	22.103	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.063	0.013	25.385	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.008	0.006	26.325	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.052	-0.033	27.028	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.009	0.006	31.007	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.048	0.035	33.771	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.876	-0.934	34.527	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.915	-0.946	35.177	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.012	-0.017	30.959	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.006	0.000	30.152	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.053	-0.037	30.887	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.028	0.027	28.846	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.762	0.866	24.956	0.091	0.091	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.029	-0.007	26.659	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.860	0.914	27.976	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.016	0.008	20.450	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.047	-0.010	23.469	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.880	-0.915	24.013	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.809	-0.892	24.882	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.001	-0.014	15.449	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.010	-0.011	20.368	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.023	-0.015	22.266	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.017	-0.009	15.348	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.035	0.011	15.442	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.019	-0.005	18.636	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.918	0.961	21.504	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.009	0.015	15.930	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.872	0.957	17.069	0.121	0.121	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.913	0.958	18.000	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.846	0.930	15.233	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.915	0.950	15.405	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.739	0.881	9.724	-0.712	-0.712	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.803	-0.865	7.349	-0.398	-0.398	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.006	-0.025	8.171	0.225	0.225	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.019	0.013	2.755	-0.756	-0.298	0.279	-0.127	-0.610	-0.001
145	A	145	TYR	0	-0.008	-0.014	7.152	0.272	0.272	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.059	-0.024	8.242	-0.190	-0.190	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.058	0.030	10.606	0.087	0.087	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.026	-0.020	14.263	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.004	-0.017	16.211	0.033	0.033	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.023	-0.026	19.378	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.007	0.020	21.209	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.004	0.024	20.780	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.003	-0.014	20.012	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.027	-0.029	21.175	0.029	0.029	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.888	0.937	24.373	0.135	0.135	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.050	-0.007	21.612	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.780	-0.885	19.908	-0.332	-0.332	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.009	-0.010	22.783	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.812	0.918	26.065	0.165	0.165	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.040	-0.039	28.639	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.115	0.043	29.012	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.900	0.957	30.634	0.101	0.101	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.823	-0.923	34.311	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.014	0.005	30.217	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.034	-0.011	31.717	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.034	-0.013	32.913	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	MET	0	0.006	0.008	31.459	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.016	-0.008	29.782	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.037	0.014	25.778	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.032	-0.032	25.578	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.028	0.040	27.941	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.004	-0.012	29.034	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.027	0.000	29.383	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.715	-0.842	25.785	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.826	0.908	24.687	0.119	0.119	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.036	0.020	24.637	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.016	0.011	19.821	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.015	0.007	18.875	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.881	-0.926	20.909	-0.193	-0.193	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.862	-0.914	23.017	-0.108	-0.108	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.038	-0.025	17.035	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.043	-0.038	14.582	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.012	0.019	18.731	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.118	-0.063	21.431	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.038	-0.032	19.040	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.009	0.002	18.212	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.014	-0.008	12.675	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.009	-0.007	12.042	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.761	-0.872	12.289	-0.573	-0.573	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.021	0.002	8.126	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.011	0.010	10.025	-0.079	-0.079	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.814	0.878	12.745	0.419	0.419	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.846	-0.905	11.830	-0.550	-0.550	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.072	-0.023	11.135	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.000	0.000	14.096	0.084	0.084	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.932	0.951	17.007	0.374	0.374	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.871	-0.911	19.590	-0.346	-0.346	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.044	0.011	21.053	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.811	-0.901	22.904	-0.198	-0.198	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.017	0.011	18.159	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.050	-0.013	19.370	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.016	-0.063	17.516	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.057	0.041	19.358	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.018	-0.029	20.575	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.020	0.014	26.180	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.873	-0.918	29.364	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.044	-0.033	30.302	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.900	-0.953	31.817	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.010	-0.012	33.270	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.002	30.265	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.757	-0.838	26.693	-0.154	-0.154	0.000	0.000	0.000	0.000
212	A	212	MET	0	-0.034	-0.014	29.444	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.023	-0.007	32.105	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.047	-0.032	24.702	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.003	-0.003	27.872	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.006	-0.001	25.136	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.024	-0.005	23.969	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.789	0.883	14.672	0.428	0.428	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.023	19.679	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.766	-0.810	15.248	-0.181	-0.181	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.014	-0.041	13.097	-0.071	-0.071	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.040	0.011	6.101	-0.200	-0.200	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.005	0.006	9.614	-0.133	-0.133	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.024	0.001	6.340	0.051	0.051	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.027	-0.020	9.187	0.095	0.095	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.001	-0.011	10.353	-0.117	-0.117	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.007	0.010	10.796	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.035	-0.007	4.263	-0.202	-0.096	-0.001	-0.007	-0.098	0.000
229	A	229	ARG	1	0.906	0.975	7.628	0.127	0.127	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.750	0.847	10.245	0.704	0.704	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.002	0.006	5.514	0.207	0.207	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.035	-0.002	6.244	-0.846	-0.846	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.848	0.925	5.582	1.428	1.428	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.060	-0.047	7.874	0.488	0.488	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.050	0.029	8.743	-0.384	-0.384	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.823	0.900	9.496	1.248	1.248	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.034	0.018	13.132	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.038	0.003	14.946	0.043	0.043	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.891	0.918	17.951	0.189	0.189	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.037	0.003	20.751	0.027	0.027	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.009	0.005	18.628	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.832	0.889	19.529	0.135	0.135	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.028	-0.003	17.731	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.028	0.011	20.269	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.058	-0.029	23.015	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.018	-0.015	18.868	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.029	-0.013	17.744	0.012	0.012	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.015	-0.015	13.549	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.006	0.022	10.630	-0.053	-0.053	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.033	-0.019	8.831	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.002	-0.007	5.900	0.180	0.180	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.777	-0.866	4.717	-2.780	-2.504	-0.001	-0.062	-0.213	0.000
253	A	253	TYR	0	0.033	-0.020	2.381	-1.476	1.229	3.341	-1.641	-4.406	-0.010
254	A	254	ASP	-1	-0.834	-0.883	1.985	-8.477	-9.451	5.766	-2.477	-2.315	-0.027
255	A	255	TRP	0	-0.046	-0.039	2.256	-2.173	0.184	1.612	-1.085	-2.883	0.003
256	A	256	GLN	0	0.029	0.016	2.529	-3.371	-1.807	2.575	-1.619	-2.521	-0.018
257	A	257	LEU	0	0.016	0.009	2.616	-0.867	-0.727	5.971	-1.743	-4.367	0.008
258	A	258	SER	0	-0.010	-0.009	4.231	-1.702	-1.559	0.020	-0.036	-0.127	0.001
259	A	259	ILE	0	0.024	0.011	7.962	0.150	0.150	0.000	0.000	0.000	0.000

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