FMO DATABASE

FMODB ID: 7GLRK

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	OptH
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	-4720093.952925
FMO2-HF: Nuclear repulsion	4596108.916832
FMO2-HF: Total energy	-123985.036093
FMO2-MP2: Total energy	-124344.427701

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.
-8.567	-4.852	3.802	-2.665	-4.853	-0.013

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 : -0.044 / q_NPA : -0.031

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	0.020	0.014	3.806	-2.460	-1.006	-0.017	-0.610	-0.826	0.004
4	A	4	TYR	0	0.011	0.026	5.238	0.884	0.884	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.051	-0.050	8.859	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.022	0.012	12.029	0.103	0.103	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.082	-0.038	15.692	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.059	0.013	18.114	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.041	-0.016	21.952	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.007	0.014	23.982	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.876	-0.957	27.213	-0.134	-0.134	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.027	-0.012	30.926	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.002	0.008	33.153	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.023	-0.015	35.584	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.018	0.009	35.546	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.012	0.024	30.947	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.009	0.010	34.305	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.012	0.032	30.579	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.822	0.896	31.813	0.096	0.096	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.099	0.048	34.411	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.010	-0.040	36.803	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.013	0.006	34.527	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.092	0.063	29.822	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.083	-0.025	33.131	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.942	0.968	34.279	0.078	0.078	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.002	-0.006	33.235	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.790	-0.895	28.975	-0.127	-0.127	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.017	0.011	24.564	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.863	0.939	24.586	0.112	0.112	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.112	0.039	19.269	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.030	0.016	19.876	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.040	-0.015	20.918	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.053	0.018	21.576	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.976	0.989	13.569	0.387	0.387	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.007	0.009	19.589	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.050	-0.034	21.924	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.008	0.010	18.270	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.818	0.901	16.965	0.201	0.201	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.019	-0.016	20.334	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.011	-0.008	23.610	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.062	0.041	17.340	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.873	0.949	21.322	0.159	0.159	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.019	-0.012	23.202	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.036	0.014	23.180	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.054	0.048	20.732	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.027	-0.011	23.072	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.094	-0.077	25.644	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.036	0.011	22.045	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.062	0.023	19.346	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.071	0.053	25.441	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.087	-0.070	28.585	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.898	-0.943	24.823	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.005	-0.026	25.134	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.769	-0.840	21.833	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.007	-0.004	20.630	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.023	0.029	19.485	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.758	0.848	18.889	0.038	0.038	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.935	0.962	16.758	0.060	0.060	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.033	0.022	15.096	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.790	-0.885	14.791	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.946	-0.985	15.145	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.074	-0.026	7.266	0.111	0.111	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.020	0.016	10.292	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.008	-0.022	11.747	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.047	0.040	12.685	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.073	-0.037	13.430	0.026	0.026	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.024	0.009	15.867	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.985	1.005	14.938	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.915	0.952	9.874	0.154	0.154	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.800	-0.896	8.690	-0.150	-0.150	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.091	-0.056	9.730	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.931	0.984	2.153	1.219	1.736	0.774	-0.366	-0.926	0.001
73	A	73	VAL	0	-0.022	0.010	7.580	-0.324	-0.324	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.007	0.002	9.336	0.214	0.214	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.022	-0.025	11.879	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.898	-0.955	15.506	-0.367	-0.367	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.036	-0.023	17.706	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.031	0.032	17.695	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.939	0.962	20.896	0.285	0.285	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.941	-0.976	24.404	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.037	-0.011	27.695	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.034	0.009	30.353	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.791	-0.873	33.069	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.831	-0.896	36.528	-0.090	-0.090	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.910	0.934	38.288	0.093	0.093	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.046	-0.023	40.751	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	CYS	0	0.012	0.009	41.178	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.005	0.004	43.019	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.011	40.753	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.060	-0.023	39.637	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.035	0.017	42.766	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.068	-0.013	43.841	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.035	-0.034	46.619	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.944	0.989	48.919	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.990	0.988	52.218	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.943	0.974	54.477	0.044	0.044	0.000	0.000	0.000	0.000
97	A	97	LYS	1	1.012	0.998	58.757	0.030	0.030	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.028	0.036	62.310	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.059	0.029	58.423	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.056	-0.018	55.204	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.024	-0.023	52.292	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.811	0.914	48.393	0.061	0.061	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.053	-0.034	45.982	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.034	0.033	45.504	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.010	-0.021	39.919	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.847	0.905	37.784	0.081	0.081	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.028	-0.020	37.045	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.021	0.022	31.295	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.039	0.017	35.518	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.007	-0.005	35.977	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.034	0.035	35.764	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.051	-0.030	33.225	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.922	0.954	29.326	0.156	0.156	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.002	-0.012	24.252	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.032	-0.026	21.114	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.038	-0.009	19.265	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.014	-0.005	14.028	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.039	-0.011	13.995	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.017	0.007	9.269	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.010	-0.018	7.088	0.135	0.135	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.856	-0.927	2.420	-7.862	-6.320	3.046	-1.665	-2.923	-0.018
122	A	122	ASP	-1	-0.864	-0.943	4.317	-1.591	-1.389	-0.001	-0.024	-0.178	0.000
123	A	123	GLU	-1	-0.883	-0.946	6.659	-0.302	-0.302	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.890	-0.961	9.881	-0.344	-0.344	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.009	8.698	0.173	0.173	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.014	0.013	10.698	0.148	0.148	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.975	0.994	12.211	0.595	0.595	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.008	0.019	13.719	0.088	0.088	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.001	0.022	14.216	0.078	0.078	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.023	-0.016	15.523	0.067	0.067	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.040	0.013	17.997	0.047	0.047	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.040	-0.047	18.718	0.047	0.047	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.057	-0.032	19.695	0.039	0.039	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.029	0.021	21.612	0.030	0.030	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.026	0.010	23.819	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.077	-0.038	23.664	0.020	0.020	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.066	-0.029	25.327	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.008	-0.003	27.347	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.018	0.007	28.006	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.015	-0.002	29.806	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.066	0.034	29.684	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.023	-0.008	26.796	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.039	0.016	29.781	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.016	-0.036	31.759	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.912	0.951	34.914	0.072	0.072	0.000	0.000	0.000	0.000
146	A	146	CYS	0	0.054	0.040	30.962	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.035	-0.001	34.528	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.891	0.931	36.121	0.080	0.080	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.095	0.055	37.509	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.001	-0.004	36.839	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.020	0.006	33.123	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.025	-0.006	31.865	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.031	-0.011	27.682	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.975	1.006	30.557	0.133	0.133	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.027	-0.001	24.701	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.077	-0.037	28.107	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.010	-0.010	25.808	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.013	0.008	20.540	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.920	0.968	19.625	0.347	0.347	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.013	-0.045	16.356	-0.064	-0.064	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.775	-0.855	11.966	-0.761	-0.761	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.046	-0.013	12.189	0.034	0.034	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.019	0.021	14.822	0.028	0.028	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.008	0.011	17.825	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.920	-0.957	26.248	-0.173	-0.173	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.065	-0.042	26.036	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.008	0.006	29.330	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.976	0.969	32.966	0.125	0.125	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.019	0.007	35.962	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.999	0.984	37.155	0.071	0.071	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.027	0.016	38.018	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	GLN	0	0.115	0.061	33.990	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.040	-0.019	32.920	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.023	-0.014	33.610	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.042	0.012	33.030	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	MET	0	0.028	0.029	28.287	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.043	-0.012	28.468	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.041	0.002	28.636	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.856	-0.918	27.003	-0.154	-0.154	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.025	-0.022	23.558	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.047	-0.028	23.756	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.006	0.007	24.758	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.858	-0.933	21.176	-0.231	-0.231	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.001	-0.004	19.727	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.014	0.009	20.066	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.810	0.914	20.476	0.197	0.197	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.034	-0.014	15.051	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.005	-0.018	16.827	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.968	0.994	18.635	0.147	0.147	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.953	0.987	15.834	0.267	0.267	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.072	-0.035	13.705	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.071	-0.052	16.293	0.028	0.028	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.014	0.021	19.848	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	CYS	0	-0.054	-0.021	22.901	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.893	-0.952	24.769	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.013	-0.022	26.643	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.891	-0.908	27.497	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.002	-0.024	28.506	0.010	0.010	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.865	0.934	31.770	0.055	0.055	0.000	0.000	0.000	0.000
200	A	201	ASN	0	0.059	0.029	35.381	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	CYS	0	0.023	0.003	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.073	-0.051	34.877	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.057	0.057	30.424	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.011	-0.021	28.964	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.048	-0.030	30.310	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.001	-0.007	28.750	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.041	-0.022	27.959	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	TRP	0	-0.001	0.035	30.054	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.097	-0.042	31.433	0.011	0.011	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.027	0.031	32.052	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.013	-0.005	34.018	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.025	-0.008	34.148	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.012	0.005	37.330	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.025	-0.023	38.448	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.028	0.012	41.685	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.059	0.035	44.418	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.933	-0.979	45.313	-0.074	-0.074	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.841	0.932	45.318	0.067	0.067	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.045	0.024	44.939	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.893	-0.925	44.988	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.014	-0.007	39.011	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.875	-0.949	43.248	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.920	-0.970	45.969	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.007	0.004	41.689	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	TYR	0	0.004	-0.035	40.015	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.020	0.002	42.164	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.935	0.962	46.223	0.061	0.061	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.001	-0.006	48.988	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	ASN	0	-0.064	-0.050	51.815	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.057	0.017	53.695	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.041	0.015	51.558	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.933	-0.958	55.484	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.033	-0.011	55.864	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.856	-0.935	57.310	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.904	0.950	56.119	0.042	0.042	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.097	-0.035	52.197	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.004	-0.003	47.774	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.004	0.015	44.032	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.025	0.007	41.494	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.692	-0.816	45.783	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.008	0.002	49.128	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.058	0.031	43.638	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.809	-0.920	47.207	-0.059	-0.059	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.894	0.939	48.401	0.047	0.047	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.897	-0.962	50.371	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	247	PHE	0	-0.079	-0.036	45.141	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.827	0.911	49.441	0.054	0.054	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.030	0.004	51.953	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.965	0.993	53.353	0.035	0.035	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.047	0.012	52.474	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	ASN	0	-0.052	-0.029	48.480	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	HIS	0	0.057	0.047	51.580	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.045	-0.025	48.254	0.001	0.001	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.027	0.012	30.923	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	277	SER	0	-0.080	-0.046	32.630	0.007	0.007	0.000	0.000	0.000	0.000
256	A	278	PRO	0	0.046	0.022	35.018	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	279	ILE	0	0.008	0.020	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	280	LYS	1	0.843	0.914	30.312	0.129	0.129	0.000	0.000	0.000	0.000
259	A	281	VAL	0	0.020	0.025	36.258	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	282	GLY	0	-0.014	-0.010	36.017	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	283	ILE	0	-0.010	-0.003	36.486	0.005	0.005	0.000	0.000	0.000	0.000
262	A	284	THR	0	-0.028	-0.015	35.417	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	285	GLU	-1	-0.820	-0.932	35.506	-0.109	-0.109	0.000	0.000	0.000	0.000
264	A	286	LEU	0	-0.054	-0.017	35.705	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	287	SER	0	-0.008	-0.002	37.605	0.008	0.008	0.000	0.000	0.000	0.000
266	A	288	GLU	-1	-0.853	-0.931	38.636	-0.102	-0.102	0.000	0.000	0.000	0.000
267	A	289	LYS	1	0.850	0.930	40.513	0.089	0.089	0.000	0.000	0.000	0.000
268	A	290	TYR	0	0.028	0.021	38.473	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	291	HIS	1	0.832	0.897	40.209	0.091	0.091	0.000	0.000	0.000	0.000
270	A	292	VAL	0	0.015	0.015	39.930	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.895	0.956	32.382	0.136	0.136	0.000	0.000	0.000	0.000
272	A	294	VAL	0	-0.004	-0.020	38.577	0.001	0.001	0.000	0.000	0.000	0.000
273	A	295	SER	0	-0.022	-0.012	33.365	0.001	0.001	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.020	-0.013	36.004	0.004	0.004	0.000	0.000	0.000	0.000
275	A	297	PHE	0	-0.031	-0.013	30.254	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	298	LYS	1	0.948	0.992	35.049	0.071	0.071	0.000	0.000	0.000	0.000
277	A	299	THR	0	0.013	0.007	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	300	LYS	1	1.007	1.002	36.768	0.051	0.051	0.000	0.000	0.000	0.000
279	A	301	ILE	0	-0.024	-0.014	37.039	0.003	0.003	0.000	0.000	0.000	0.000
280	A	302	PHE	0	-0.042	-0.016	34.999	0.003	0.003	0.000	0.000	0.000	0.000
281	A	303	LYS	1	0.865	0.851	40.254	0.042	0.042	0.000	0.000	0.000	0.000
282	A	304	PRO	0	0.161	0.146	43.267	0.000	0.000	0.000	0.000	0.000	0.000
283	A	305	GLY	0	-0.017	0.003	46.354	0.001	0.001	0.000	0.000	0.000	0.000
284	A	306	MET	0	-0.007	0.013	49.001	0.001	0.001	0.000	0.000	0.000	0.000
285	A	307	ASN	0	0.017	-0.005	51.793	0.001	0.001	0.000	0.000	0.000	0.000
286	A	308	VAL	0	0.006	-0.001	48.845	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	309	LYS	1	0.923	0.971	48.565	0.040	0.040	0.000	0.000	0.000	0.000
288	A	310	TRP	0	-0.048	-0.022	38.589	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.830	-0.923	44.578	-0.053	-0.053	0.000	0.000	0.000	0.000
290	A	312	ASN	0	0.028	0.003	46.603	0.000	0.000	0.000	0.000	0.000	0.000
291	A	313	ILE	0	-0.014	-0.016	41.790	0.000	0.000	0.000	0.000	0.000	0.000
292	A	314	PHE	0	-0.018	-0.007	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.090	0.046	46.130	0.000	0.000	0.000	0.000	0.000	0.000
294	A	316	PHE	0	-0.064	-0.021	46.158	0.000	0.000	0.000	0.000	0.000	0.000
295	A	317	LEU	0	-0.028	-0.032	42.561	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	318	GLU	-1	-0.902	-0.949	47.043	-0.053	-0.053	0.000	0.000	0.000	0.000
297	A	319	ASN	0	-0.008	-0.017	49.684	0.000	0.000	0.000	0.000	0.000	0.000
298	A	320	ILE	0	-0.093	-0.020	46.539	0.001	0.001	0.000	0.000	0.000	0.000
299	A	321	GLY	0	0.016	0.013	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	322	ALA	0	-0.080	-0.030	44.810	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	323	GLU	-1	-0.857	-0.924	43.810	-0.072	-0.072	0.000	0.000	0.000	0.000
302	A	324	ARG	1	0.886	0.928	40.920	0.068	0.068	0.000	0.000	0.000	0.000
303	A	325	ILE	0	-0.023	-0.006	38.240	0.001	0.001	0.000	0.000	0.000	0.000
304	A	326	TYR	0	0.022	0.034	32.949	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	327	PRO	0	0.001	-0.029	36.956	0.001	0.001	0.000	0.000	0.000	0.000
306	A	328	GLU	-1	-0.928	-0.942	36.797	-0.086	-0.086	0.000	0.000	0.000	0.000

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