FMO DATABASE

FMODB ID: 669QZ

Calculation Name: 4L6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L6U

Chain ID: A

ChEMBL ID:

UniProt ID: O28411

Base Structure: X-ray

Registration Date: 2023-06-20

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4731828.522911
FMO2-HF: Nuclear repulsion	4607840.53815
FMO2-HF: Total energy	-123987.984761
FMO2-MP2: Total energy	-124347.29616

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.
-5.545	-1.997	3.284	-2.529	-4.302	-0.009

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 : 0.008 / 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	MET	0	0.007	0.008	3.866	-0.821	0.978	-0.014	-0.853	-0.931	0.005
4	A	4	TYR	0	0.005	-0.002	5.471	0.634	0.634	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.035	-0.030	8.688	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.013	0.012	11.841	0.075	0.075	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.062	-0.033	15.536	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.052	0.013	18.012	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.033	-0.019	21.943	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.016	0.017	24.010	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.833	-0.926	27.166	-0.185	-0.185	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.013	-0.009	30.948	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.024	0.016	33.241	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.021	-0.035	35.597	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.035	0.019	35.555	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.000	0.012	30.744	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.003	0.005	34.142	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.003	0.030	30.361	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.809	0.877	31.757	0.087	0.087	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.047	0.028	34.669	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.001	-0.012	35.962	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.041	0.036	34.167	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.020	0.001	29.445	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.039	-0.022	33.256	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.966	0.980	33.908	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.013	-0.013	33.410	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.707	-0.822	29.014	-0.118	-0.118	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.007	0.007	24.618	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.813	0.887	24.748	0.095	0.095	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.079	0.040	19.586	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.041	0.024	19.631	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.052	-0.018	20.671	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.030	0.007	21.629	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.899	0.967	13.388	0.346	0.346	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.012	0.007	19.422	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.047	-0.036	21.977	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.006	0.006	18.485	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.820	0.912	16.709	0.144	0.144	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.015	-0.023	20.569	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.038	0.000	23.543	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.085	0.049	17.365	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.826	0.889	21.283	0.119	0.119	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.009	0.001	23.135	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.014	0.009	23.264	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.063	0.039	20.545	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.012	0.004	22.814	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.107	-0.075	25.673	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.006	-0.019	22.375	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.058	0.014	19.290	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.062	0.040	25.286	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.122	-0.079	28.877	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.831	-0.906	24.119	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.019	-0.038	24.600	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.789	-0.843	21.657	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.026	-0.011	20.694	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.026	0.001	19.538	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.766	0.843	18.904	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.892	0.939	16.951	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.057	0.036	14.581	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.766	-0.840	14.722	-0.176	-0.176	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.869	-0.925	14.633	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.083	-0.044	7.516	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.052	0.023	10.335	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.009	-0.024	11.880	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.078	0.049	12.686	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.067	-0.036	13.513	0.021	0.021	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.012	-0.004	15.766	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.958	0.989	15.334	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.796	0.899	11.391	0.046	0.046	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.805	-0.896	8.705	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.040	-0.050	9.365	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.846	0.929	2.985	1.165	1.581	0.061	-0.099	-0.378	0.001
73	A	73	VAL	0	-0.027	0.021	7.786	-0.240	-0.240	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.005	0.008	9.352	0.193	0.193	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.010	-0.023	11.915	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.924	-0.953	15.530	-0.364	-0.364	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.033	-0.030	17.804	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.044	0.035	17.799	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.950	0.969	20.968	0.359	0.359	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.912	-0.959	24.643	-0.198	-0.198	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.062	-0.027	27.832	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.049	0.019	30.646	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.755	-0.829	33.329	-0.110	-0.110	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.784	-0.850	36.414	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.870	0.892	38.371	0.119	0.119	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.030	-0.014	40.800	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	CYS	0	0.003	0.011	41.100	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.014	0.004	43.203	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.003	40.512	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.039	-0.012	39.772	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.009	0.011	43.050	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.026	-0.007	43.504	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.037	-0.031	46.620	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.958	0.997	48.689	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.977	0.976	52.487	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.927	0.965	54.957	0.049	0.049	0.000	0.000	0.000	0.000
97	A	97	LYS	1	1.000	0.989	59.105	0.031	0.031	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.034	0.029	62.753	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.032	0.035	58.770	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.060	-0.036	55.204	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.008	-0.020	51.974	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.828	0.923	47.003	0.070	0.070	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.051	-0.036	45.737	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.026	0.020	45.386	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.030	-0.022	38.643	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.814	0.875	38.088	0.084	0.084	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.016	-0.013	36.785	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.036	0.023	30.994	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.023	0.010	35.307	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.002	-0.009	36.125	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.028	0.022	36.226	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.041	-0.017	32.957	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.836	0.896	29.406	0.212	0.212	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.001	-0.007	24.213	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.019	-0.007	21.126	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.015	-0.003	19.359	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.003	-0.002	13.799	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.029	-0.013	14.313	0.040	0.040	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.009	-0.022	9.781	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.013	-0.036	7.259	0.213	0.213	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.792	-0.877	2.361	-6.109	-4.986	3.238	-1.551	-2.809	-0.015
122	A	122	ASP	-1	-0.789	-0.881	4.326	-1.285	-1.075	-0.001	-0.026	-0.184	0.000
123	A	123	GLU	-1	-0.765	-0.871	6.886	-0.820	-0.820	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.788	-0.872	9.937	-0.373	-0.373	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.012	8.722	0.152	0.152	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.006	0.006	10.737	0.139	0.139	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.853	0.919	12.339	0.846	0.846	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.019	0.019	14.041	0.083	0.083	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.017	0.009	14.330	0.073	0.073	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.039	-0.025	15.514	0.053	0.053	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.009	-0.019	18.151	0.038	0.038	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.029	-0.034	19.042	0.053	0.053	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.064	-0.034	19.863	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.047	0.019	21.738	0.029	0.029	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.032	0.015	24.051	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.078	-0.041	23.364	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.055	-0.023	25.428	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.037	0.008	27.783	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.023	0.011	28.371	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.007	0.013	29.955	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.020	0.011	29.701	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.017	-0.013	26.665	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.058	0.023	29.812	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.022	-0.032	31.924	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.888	0.935	35.042	0.072	0.072	0.000	0.000	0.000	0.000
146	A	146	CYS	0	0.044	0.061	32.221	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.029	-0.009	34.491	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.893	0.938	36.005	0.080	0.080	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.107	0.066	37.496	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.024	0.005	36.314	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.012	-0.003	32.890	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.003	0.012	31.829	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.039	-0.017	27.607	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.915	0.958	30.418	0.175	0.175	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.019	-0.002	24.523	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.050	-0.018	27.769	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.017	-0.001	26.020	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.006	0.005	20.577	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.930	0.970	19.349	0.552	0.552	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.004	-0.030	16.083	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.813	-0.878	11.557	-1.286	-1.286	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.051	-0.018	11.796	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.013	0.008	14.568	0.061	0.061	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.004	0.001	17.599	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.902	-0.950	25.659	-0.272	-0.272	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.041	-0.024	25.528	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.028	-0.004	28.871	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.962	0.963	32.479	0.201	0.201	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.015	0.005	35.705	0.011	0.011	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.914	0.924	37.243	0.091	0.091	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.012	0.021	38.159	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	GLN	0	0.094	0.044	33.818	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.019	-0.007	32.701	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.006	0.003	33.549	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.011	-0.001	33.083	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.039	0.030	28.267	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.054	-0.021	28.613	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.011	0.025	29.009	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.862	-0.923	27.048	-0.199	-0.199	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.026	-0.027	23.782	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.040	-0.038	23.687	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.002	0.006	24.642	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.768	-0.851	21.117	-0.315	-0.315	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.002	-0.005	19.797	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.003	0.001	20.036	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.764	0.868	19.785	0.316	0.316	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.021	-0.003	15.069	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.001	-0.007	17.021	0.016	0.016	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.979	0.998	18.561	0.147	0.147	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.824	0.910	14.827	0.375	0.375	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.091	-0.056	13.801	0.017	0.017	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.070	-0.031	16.451	0.040	0.040	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.028	0.022	20.079	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.044	-0.014	22.927	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.850	-0.917	24.374	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.029	0.005	26.672	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.886	-0.919	27.514	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.009	-0.012	28.014	0.014	0.014	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.854	0.934	31.525	0.029	0.029	0.000	0.000	0.000	0.000
200	A	201	ASN	0	0.057	0.019	34.762	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	CYS	0	0.019	0.023	34.861	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.061	-0.053	34.815	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.038	0.025	30.457	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.007	-0.019	28.602	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.045	-0.032	29.977	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.034	0.030	28.722	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.034	-0.010	27.917	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	TRP	0	-0.008	0.022	29.932	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.098	-0.049	31.531	0.012	0.012	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.001	0.013	32.116	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.009	0.012	34.136	0.005	0.005	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.028	-0.009	34.277	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.002	-0.002	37.493	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.023	-0.005	38.067	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	216	TRP	0	-0.004	-0.010	41.647	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.045	0.026	44.388	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.911	-0.964	44.978	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.781	0.879	45.193	0.086	0.086	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.053	0.028	44.963	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.881	-0.927	45.098	-0.097	-0.097	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.014	0.010	38.962	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.862	-0.944	43.320	-0.106	-0.106	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.868	-0.940	46.174	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.001	0.006	41.687	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.002	-0.036	40.168	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.038	-0.028	41.740	0.004	0.004	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.902	0.946	46.175	0.075	0.075	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.029	-0.022	49.084	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.042	-0.038	51.640	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.064	0.037	53.604	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.041	0.014	51.189	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.916	-0.947	55.185	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.015	-0.023	55.711	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.862	-0.938	57.472	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.954	0.994	56.054	0.053	0.053	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.115	-0.051	52.242	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.010	-0.009	47.478	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.009	0.010	43.719	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.016	0.007	41.683	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.749	-0.844	45.907	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.005	0.016	49.276	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.070	0.043	43.777	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.739	-0.879	47.184	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.846	0.927	48.609	0.057	0.057	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.848	-0.937	50.288	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.017	-0.010	45.244	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.790	0.897	49.400	0.060	0.060	0.000	0.000	0.000	0.000
248	A	249	ASN	0	0.004	0.022	52.046	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.971	0.990	53.252	0.036	0.036	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.024	0.008	52.126	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.026	-0.021	49.431	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	HIS	0	0.007	0.025	51.194	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.033	-0.009	48.194	0.002	0.002	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.020	0.022	30.665	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	277	SER	0	-0.085	-0.067	32.346	0.008	0.008	0.000	0.000	0.000	0.000
256	A	278	PRO	0	0.038	0.014	34.905	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	279	ILE	0	-0.003	0.018	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	280	LYS	1	0.819	0.934	29.909	0.132	0.132	0.000	0.000	0.000	0.000
259	A	281	VAL	0	0.016	0.023	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	282	GLY	0	-0.004	-0.002	35.838	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.027	-0.009	36.254	0.006	0.006	0.000	0.000	0.000	0.000
262	A	284	THR	0	0.011	0.000	35.004	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	285	GLU	-1	-0.776	-0.869	35.749	-0.144	-0.144	0.000	0.000	0.000	0.000
264	A	286	LEU	0	-0.048	-0.018	35.803	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	287	SER	0	0.000	0.002	37.811	0.010	0.010	0.000	0.000	0.000	0.000
266	A	288	GLU	-1	-0.880	-0.934	37.871	-0.153	-0.153	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.867	0.943	40.431	0.125	0.125	0.000	0.000	0.000	0.000
268	A	290	TYR	0	-0.043	-0.038	38.636	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	291	HIS	1	0.842	0.906	40.242	0.116	0.116	0.000	0.000	0.000	0.000
270	A	292	VAL	0	0.009	0.016	39.900	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.866	0.942	31.765	0.164	0.164	0.000	0.000	0.000	0.000
272	A	294	VAL	0	-0.004	-0.024	38.486	0.002	0.002	0.000	0.000	0.000	0.000
273	A	295	SER	0	0.007	0.000	33.286	0.001	0.001	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.041	-0.026	35.852	0.006	0.006	0.000	0.000	0.000	0.000
275	A	297	PHE	0	-0.017	-0.012	30.749	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.940	0.975	35.133	0.067	0.067	0.000	0.000	0.000	0.000
277	A	299	THR	0	0.004	-0.011	35.393	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	300	LYS	1	1.013	1.021	37.026	0.032	0.032	0.000	0.000	0.000	0.000
279	A	301	ILE	0	-0.033	-0.010	36.632	0.004	0.004	0.000	0.000	0.000	0.000
280	A	302	PHE	0	0.002	-0.011	34.944	0.002	0.002	0.000	0.000	0.000	0.000
281	A	303	LYS	1	0.970	0.961	40.155	0.025	0.025	0.000	0.000	0.000	0.000
282	A	304	PRO	0	-0.014	0.005	40.733	0.002	0.002	0.000	0.000	0.000	0.000
283	A	305	GLY	0	0.054	0.045	43.890	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	306	MET	0	-0.009	0.009	47.656	0.001	0.001	0.000	0.000	0.000	0.000
285	A	307	ASN	0	0.026	0.005	51.281	0.000	0.000	0.000	0.000	0.000	0.000
286	A	308	VAL	0	-0.002	-0.007	49.377	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.902	0.951	48.818	0.037	0.037	0.000	0.000	0.000	0.000
288	A	310	TRP	0	-0.015	0.017	38.807	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.845	-0.940	45.067	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	312	ASN	0	-0.014	-0.021	46.232	0.001	0.001	0.000	0.000	0.000	0.000
291	A	313	ILE	0	-0.046	-0.024	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	314	PHE	0	-0.008	-0.005	40.984	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.090	0.039	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	316	PHE	0	-0.038	-0.006	45.830	0.000	0.000	0.000	0.000	0.000	0.000
295	A	317	LEU	0	-0.044	-0.024	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	318	GLU	-1	-0.903	-0.952	47.025	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	319	ASN	0	-0.041	-0.045	49.496	0.001	0.001	0.000	0.000	0.000	0.000
298	A	320	ILE	0	-0.063	-0.007	46.729	0.001	0.001	0.000	0.000	0.000	0.000
299	A	321	GLY	0	0.014	0.008	50.219	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	322	ALA	0	-0.060	-0.031	44.542	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	323	GLU	-1	-0.779	-0.875	44.172	-0.091	-0.091	0.000	0.000	0.000	0.000
302	A	324	ARG	1	0.884	0.934	40.995	0.075	0.075	0.000	0.000	0.000	0.000
303	A	325	ILE	0	-0.023	-0.021	37.697	0.000	0.000	0.000	0.000	0.000	0.000
304	A	326	TYR	0	0.006	0.008	33.315	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	327	PRO	0	0.031	-0.013	36.715	0.003	0.003	0.000	0.000	0.000	0.000
306	A	328	GLU	-1	-0.900	-0.924	36.382	-0.114	-0.114	0.000	0.000	0.000	0.000

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