FMO DATABASE

FMODB ID: 1N49Z

Calculation Name: 1JAL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JAL

Chain ID: A

ChEMBL ID:

UniProt ID: P44681

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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5179925.838323
FMO2-HF: Nuclear repulsion	5043470.123083
FMO2-HF: Total energy	-136455.715241
FMO2-MP2: Total energy	-136853.003375

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.
-13.086	-5.55	7.417	-5.515	-9.439	-0.031

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 : -0.035

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	PHE	0	-0.041	-0.013	3.870	-1.317	0.992	-0.013	-1.106	-1.191	-0.001
4	A	4	LYS	1	0.885	0.942	4.870	-1.208	-1.084	-0.001	-0.014	-0.109	0.000
5	A	5	CYS	0	-0.030	-0.008	7.658	0.041	0.041	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.060	0.020	9.662	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.016	0.004	12.701	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.006	-0.013	15.858	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.089	0.032	18.313	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.040	-0.014	21.826	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.039	-0.040	25.458	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.051	-0.017	27.711	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.021	23.897	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.069	0.041	25.885	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.810	0.902	19.565	-0.210	-0.210	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.002	0.001	22.444	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.041	0.018	24.810	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.036	0.026	18.996	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.037	0.002	16.322	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.089	-0.033	21.207	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.051	0.025	23.006	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.041	-0.023	16.514	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.035	-0.033	19.501	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.796	0.890	20.885	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.057	0.033	20.158	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.035	-0.020	18.289	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.027	-0.021	19.280	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.785	-0.868	21.803	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.012	-0.019	19.764	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.074	-0.039	19.642	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.066	-0.029	21.380	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.122	-0.081	23.071	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.033	-0.019	21.476	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.002	-0.006	22.515	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.057	-0.024	18.066	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.016	0.013	19.312	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.033	-0.017	15.348	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.804	-0.904	17.644	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.093	-0.038	14.463	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.005	0.000	15.637	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.036	-0.019	15.863	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.019	-0.004	15.600	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.063	-0.021	11.585	0.043	0.043	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.030	0.016	13.057	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.043	0.019	13.083	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.033	-0.018	10.976	0.063	0.063	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.013	0.027	14.162	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.815	-0.926	15.390	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.070	0.038	17.512	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.755	0.865	14.180	0.366	0.366	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.016	-0.011	16.504	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.830	-0.919	20.406	-0.113	-0.113	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.013	0.000	23.499	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.043	-0.021	19.949	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.015	-0.011	24.090	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.824	-0.911	25.705	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.058	-0.002	27.076	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.074	-0.048	25.415	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.741	0.870	28.386	0.098	0.098	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.026	0.007	24.917	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.860	-0.913	27.638	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.840	0.915	22.119	0.156	0.156	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.070	0.024	20.306	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.042	-0.017	17.247	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.084	0.041	15.439	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.023	-0.016	9.163	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.019	0.003	9.107	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.055	-0.006	8.773	0.042	0.042	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.823	-0.893	9.014	0.234	0.234	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.008	0.002	10.132	0.194	0.194	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.049	0.011	12.077	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.832	-0.893	14.574	0.222	0.222	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.032	-0.005	14.210	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.022	0.026	18.137	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.013	-0.018	21.050	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.048	-0.026	23.767	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.101	0.049	22.836	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.020	0.001	24.840	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.061	-0.032	27.163	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.013	0.014	22.560	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.004	24.108	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.930	0.950	24.968	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.028	0.008	27.537	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.782	-0.852	21.084	0.232	0.232	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.004	-0.006	25.555	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.075	-0.037	28.575	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.003	0.010	27.444	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.028	-0.025	24.821	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.904	0.933	21.214	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.046	0.039	19.927	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.036	0.023	18.205	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.022	-0.019	16.749	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	ASN	0	0.028	0.007	15.916	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.029	0.025	13.210	0.035	0.035	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.806	0.878	12.045	-0.215	-0.215	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.973	-0.966	11.516	0.249	0.249	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.068	-0.033	8.942	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.811	-0.912	4.157	1.194	1.265	-0.001	-0.019	-0.051	0.000
99	A	99	ALA	0	-0.015	-0.009	6.235	0.258	0.258	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.022	-0.008	8.211	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.059	0.012	12.001	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.030	-0.024	14.432	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.006	0.005	17.670	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.007	20.611	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.814	0.890	23.690	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.084	-0.014	25.421	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.040	0.007	28.255	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.839	-0.883	31.843	0.062	0.062	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.041	-0.020	33.359	0.004	0.004	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.059	-0.038	32.308	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.724	-0.834	29.990	0.106	0.106	0.000	0.000	0.000	0.000
112	A	121	PRO	0	0.016	-0.001	26.907	0.006	0.006	0.000	0.000	0.000	0.000
113	A	122	LEU	0	-0.003	-0.002	25.498	0.013	0.013	0.000	0.000	0.000	0.000
114	A	123	ASP	-1	-0.863	-0.920	26.724	0.122	0.122	0.000	0.000	0.000	0.000
115	A	124	ASP	-1	-0.840	-0.889	25.895	0.134	0.134	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.033	-0.015	21.476	0.015	0.015	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.765	-0.902	22.640	0.222	0.222	0.000	0.000	0.000	0.000
118	A	127	THR	0	-0.106	-0.047	24.767	0.002	0.002	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.061	-0.024	19.290	0.001	0.001	0.000	0.000	0.000	0.000
120	A	129	ASN	0	-0.019	-0.022	19.595	0.042	0.042	0.000	0.000	0.000	0.000
121	A	130	THR	0	0.013	-0.003	21.326	0.011	0.011	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.843	-0.935	23.241	0.185	0.185	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.021	-0.010	16.574	0.007	0.007	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.067	0.033	19.824	0.018	0.018	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.003	0.000	21.561	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.019	-0.006	20.041	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.693	-0.813	17.096	0.475	0.475	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.021	0.014	19.916	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.789	-0.853	23.490	0.178	0.178	0.000	0.000	0.000	0.000
130	A	139	SER	0	-0.049	-0.044	19.560	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	140	CYS	0	0.002	0.013	21.296	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.927	-0.956	22.370	0.154	0.154	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.747	0.822	24.200	-0.184	-0.184	0.000	0.000	0.000	0.000
134	A	143	ALA	0	0.008	0.010	21.543	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	144	ILE	0	0.061	0.035	23.549	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.022	-0.007	26.363	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.819	0.920	21.224	-0.229	-0.229	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.002	0.008	22.159	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	148	GLN	0	-0.003	-0.003	26.673	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	149	LYS	1	0.835	0.907	30.030	-0.125	-0.125	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.956	0.981	27.372	-0.118	-0.118	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.020	0.018	28.714	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	152	LYS	1	0.937	0.962	30.329	-0.088	-0.088	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.029	-0.007	33.191	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.013	0.007	33.227	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	155	ASP	-1	-0.856	-0.927	26.786	0.134	0.134	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.999	0.981	26.215	-0.096	-0.096	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.922	-0.939	20.389	0.189	0.189	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.048	0.011	23.148	0.018	0.018	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.763	0.866	24.811	-0.106	-0.106	0.000	0.000	0.000	0.000
151	A	160	PHE	0	0.011	0.026	18.000	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	161	GLU	-1	-0.776	-0.873	19.110	0.275	0.275	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.049	-0.025	21.365	0.013	0.013	0.000	0.000	0.000	0.000
154	A	163	SER	0	-0.057	-0.036	22.908	0.002	0.002	0.000	0.000	0.000	0.000
155	A	164	VAL	0	0.008	0.014	17.246	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.019	-0.008	18.264	0.010	0.010	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.847	-0.952	22.054	0.151	0.151	0.000	0.000	0.000	0.000
158	A	167	LYS	1	0.806	0.900	19.273	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.003	-0.012	18.005	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.022	0.017	21.430	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	PRO	0	0.005	0.014	24.615	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	171	VAL	0	-0.040	-0.010	20.832	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.006	-0.002	19.740	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.938	-0.980	23.579	0.152	0.152	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.134	-0.070	26.352	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.018	-0.008	24.484	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	176	GLY	0	0.027	0.023	22.321	0.009	0.009	0.000	0.000	0.000	0.000
168	A	177	MET	0	-0.044	-0.020	16.854	0.033	0.033	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.046	-0.002	14.518	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.841	0.907	12.420	-0.519	-0.519	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.018	0.002	13.851	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.037	-0.008	16.024	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.003	0.004	15.353	0.037	0.037	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.065	-0.030	13.827	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	184	ASP	-1	-0.793	-0.891	13.555	0.266	0.266	0.000	0.000	0.000	0.000
176	A	185	LYS	1	0.885	0.910	9.905	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	186	GLU	-1	-0.972	-0.978	11.739	0.310	0.310	0.000	0.000	0.000	0.000
178	A	187	GLU	-1	-0.784	-0.881	14.830	0.311	0.311	0.000	0.000	0.000	0.000
179	A	188	LEU	0	0.021	0.007	9.296	0.016	0.016	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.006	-0.009	11.331	0.213	0.213	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.041	-0.020	12.570	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	191	ILE	0	0.013	0.006	13.510	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.956	0.994	6.354	-1.230	-1.230	0.000	0.000	0.000	0.000
184	A	193	SER	0	-0.053	-0.032	10.889	0.029	0.029	0.000	0.000	0.000	0.000
185	A	194	TYR	0	-0.057	-0.056	13.463	-0.084	-0.084	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.068	-0.029	10.783	0.072	0.072	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.003	0.006	12.224	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.001	-0.015	12.579	0.111	0.111	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.046	-0.043	13.540	0.060	0.060	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.035	-0.014	10.309	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.833	0.924	9.251	-0.715	-0.715	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.023	0.020	6.677	-0.265	-0.265	0.000	0.000	0.000	0.000
193	A	202	THR	0	-0.014	-0.022	10.015	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	203	MET	0	-0.041	0.003	12.798	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	204	TYR	0	-0.034	-0.042	14.878	0.012	0.012	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.022	-0.004	15.692	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	206	ALA	0	0.041	-0.003	19.413	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.028	0.009	23.025	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.034	-0.015	25.048	0.002	0.002	0.000	0.000	0.000	0.000
200	A	209	ASN	0	-0.030	-0.031	28.581	0.003	0.003	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.836	-0.930	31.048	0.047	0.047	0.000	0.000	0.000	0.000
202	A	211	ASP	-1	-0.919	-0.944	32.745	0.021	0.021	0.000	0.000	0.000	0.000
203	A	212	GLY	0	0.008	-0.010	32.124	0.003	0.003	0.000	0.000	0.000	0.000
204	A	213	PHE	0	-0.023	-0.016	26.169	0.008	0.008	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.890	-0.938	29.779	0.030	0.030	0.000	0.000	0.000	0.000
206	A	215	ASN	0	-0.054	-0.049	32.616	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	216	ASN	0	0.008	0.001	30.829	0.003	0.003	0.000	0.000	0.000	0.000
208	A	217	PRO	0	0.038	0.005	31.421	0.005	0.005	0.000	0.000	0.000	0.000
209	A	218	TYR	0	-0.061	-0.042	29.952	0.007	0.007	0.000	0.000	0.000	0.000
210	A	219	LEU	0	0.030	0.020	25.487	0.010	0.010	0.000	0.000	0.000	0.000
211	A	220	ASP	-1	-0.874	-0.928	26.750	0.056	0.056	0.000	0.000	0.000	0.000
212	A	221	ARG	1	0.764	0.847	27.834	-0.098	-0.098	0.000	0.000	0.000	0.000
213	A	222	VAL	0	0.031	0.005	22.791	0.010	0.010	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.842	0.906	23.222	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.843	-0.899	23.398	0.096	0.096	0.000	0.000	0.000	0.000
216	A	225	ILE	0	-0.029	-0.008	22.500	0.002	0.002	0.000	0.000	0.000	0.000
217	A	226	ALA	0	0.046	0.022	19.216	0.010	0.010	0.000	0.000	0.000	0.000
218	A	227	ALA	0	-0.019	-0.008	19.153	0.011	0.011	0.000	0.000	0.000	0.000
219	A	228	LYS	1	0.755	0.870	20.642	-0.121	-0.121	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.842	-0.894	16.802	0.343	0.343	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.031	-0.005	15.307	0.031	0.031	0.000	0.000	0.000	0.000
222	A	231	ALA	0	-0.005	0.012	14.530	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.023	0.007	12.733	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	233	VAL	0	0.000	-0.007	15.669	0.036	0.036	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.020	-0.019	16.318	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	235	PRO	0	-0.007	0.002	19.655	0.011	0.011	0.000	0.000	0.000	0.000
227	A	236	VAL	0	-0.005	0.007	21.696	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	237	CYS	0	0.000	0.050	24.423	0.005	0.005	0.000	0.000	0.000	0.000
229	A	238	ALA	0	0.004	-0.019	25.033	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	239	ALA	0	-0.021	-0.012	26.494	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	240	ILE	0	0.098	0.032	28.484	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.852	-0.931	24.189	0.034	0.034	0.000	0.000	0.000	0.000
233	A	242	SER	0	-0.069	-0.045	26.605	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.918	-0.965	28.044	0.024	0.024	0.000	0.000	0.000	0.000
235	A	244	ILE	0	-0.001	0.003	26.993	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.019	-0.007	25.608	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	246	GLU	-1	-0.846	-0.898	27.290	0.048	0.048	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.039	-0.009	30.169	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	248	ASP	-1	-0.897	-0.951	30.040	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	249	ASP	-1	-0.828	-0.887	28.170	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.937	-0.974	29.179	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.947	-0.961	31.922	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.786	0.875	26.594	0.006	0.006	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.014	-0.003	31.097	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.977	-0.991	32.748	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	255	PHE	0	-0.028	-0.004	31.500	0.002	0.002	0.000	0.000	0.000	0.000
247	A	256	LEU	0	-0.022	-0.007	27.995	0.003	0.003	0.000	0.000	0.000	0.000
248	A	257	GLN	0	-0.081	-0.050	31.969	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.908	-0.941	34.443	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.022	-0.026	32.512	0.003	0.003	0.000	0.000	0.000	0.000
251	A	260	GLY	0	-0.041	0.001	31.767	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	261	ILE	0	-0.085	-0.055	25.581	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	GLU	-1	-0.908	-0.956	27.358	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.804	-0.847	21.252	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	264	PRO	0	0.071	0.037	22.982	0.006	0.006	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.004	-0.017	22.530	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	266	LEU	0	-0.019	-0.021	19.496	0.013	0.013	0.000	0.000	0.000	0.000
258	A	267	ASN	0	0.010	-0.013	18.300	0.028	0.028	0.000	0.000	0.000	0.000
259	A	268	ARG	1	0.884	0.944	16.993	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	269	VAL	0	-0.004	-0.004	16.184	0.006	0.006	0.000	0.000	0.000	0.000
261	A	270	ILE	0	-0.002	-0.001	13.470	0.048	0.048	0.000	0.000	0.000	0.000
262	A	271	ARG	1	0.786	0.837	12.342	0.126	0.126	0.000	0.000	0.000	0.000
263	A	272	ALA	0	-0.010	0.005	11.931	-0.051	-0.051	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.022	-0.008	11.042	0.015	0.015	0.000	0.000	0.000	0.000
265	A	274	TYR	0	0.037	-0.016	7.892	0.149	0.149	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.006	-0.004	6.921	-0.175	-0.175	0.000	0.000	0.000	0.000
267	A	276	LEU	0	-0.053	-0.018	7.208	-0.166	-0.166	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.082	-0.031	4.299	0.122	0.441	-0.001	-0.034	-0.285	0.000
269	A	278	ASN	0	-0.045	-0.032	2.279	-6.185	-4.102	3.307	-1.922	-3.468	-0.023
270	A	279	LEU	0	-0.027	0.004	2.278	-5.783	-3.901	2.391	-1.741	-2.532	-0.008
271	A	280	GLN	0	-0.035	-0.032	5.233	0.448	0.503	-0.001	-0.001	-0.053	0.000
272	A	281	THR	0	0.009	0.005	8.086	-0.042	-0.042	0.000	0.000	0.000	0.000
273	A	282	TYR	0	-0.034	-0.028	10.925	0.072	0.072	0.000	0.000	0.000	0.000
274	A	283	PHE	0	0.050	0.013	13.555	0.008	0.008	0.000	0.000	0.000	0.000
275	A	284	THR	0	-0.015	0.016	16.578	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	285	ALA	0	0.000	-0.004	18.930	0.012	0.012	0.000	0.000	0.000	0.000
277	A	286	GLY	0	0.009	0.004	22.361	0.005	0.005	0.000	0.000	0.000	0.000
278	A	287	VAL	0	0.053	0.012	25.581	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.799	0.883	25.328	0.119	0.119	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.814	-0.884	19.541	-0.217	-0.217	0.000	0.000	0.000	0.000
281	A	290	VAL	0	0.028	0.026	20.307	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	291	ARG	1	0.841	0.903	14.963	0.305	0.305	0.000	0.000	0.000	0.000
283	A	292	ALA	0	0.033	0.024	13.211	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	293	TRP	0	-0.027	-0.031	11.156	0.020	0.020	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.044	0.042	4.930	0.019	0.019	0.000	0.000	0.000	0.000
286	A	295	VAL	0	-0.059	-0.017	6.099	0.044	0.044	0.000	0.000	0.000	0.000
287	A	296	SER	0	0.045	0.021	2.491	-0.784	-0.396	1.736	-0.653	-1.471	0.001
288	A	297	VAL	0	0.010	-0.005	3.650	0.953	1.192	0.001	-0.025	-0.215	0.000
289	A	298	GLY	0	-0.009	-0.003	5.066	-0.221	-0.155	-0.001	0.000	-0.064	0.000
290	A	299	ALA	0	-0.033	0.002	6.654	0.242	0.242	0.000	0.000	0.000	0.000
291	A	300	THR	0	0.024	0.007	7.844	0.097	0.097	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.040	0.020	11.440	-0.049	-0.049	0.000	0.000	0.000	0.000
293	A	302	PRO	0	-0.048	-0.019	14.138	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	303	LYS	1	0.873	0.928	9.252	0.528	0.528	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.060	0.036	10.710	-0.094	-0.094	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.006	0.008	11.822	0.005	0.005	0.000	0.000	0.000	0.000
297	A	306	ALA	0	-0.061	-0.037	11.801	0.034	0.034	0.000	0.000	0.000	0.000
298	A	307	VAL	0	-0.025	0.002	8.561	0.015	0.015	0.000	0.000	0.000	0.000
299	A	308	ILE	0	-0.042	-0.002	11.079	0.057	0.057	0.000	0.000	0.000	0.000
300	A	309	HIS	0	-0.013	-0.016	14.658	0.035	0.035	0.000	0.000	0.000	0.000
301	A	310	THR	0	0.051	0.008	14.581	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	311	ASP	-1	-0.875	-0.929	16.033	-0.215	-0.215	0.000	0.000	0.000	0.000
303	A	312	PHE	0	0.001	0.001	16.563	0.031	0.031	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.840	-0.898	12.826	-0.314	-0.314	0.000	0.000	0.000	0.000
305	A	314	LYS	1	0.773	0.872	16.355	0.235	0.235	0.000	0.000	0.000	0.000
306	A	315	GLY	0	0.013	-0.003	20.164	0.013	0.013	0.000	0.000	0.000	0.000
307	A	316	PHE	0	0.005	0.016	17.587	0.015	0.015	0.000	0.000	0.000	0.000
308	A	317	ILE	0	-0.087	-0.040	20.980	0.015	0.015	0.000	0.000	0.000	0.000
309	A	318	ARG	1	0.849	0.902	21.759	0.177	0.177	0.000	0.000	0.000	0.000
310	A	319	ALA	0	0.024	0.025	18.535	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	320	GLU	-1	-0.786	-0.869	20.678	-0.162	-0.162	0.000	0.000	0.000	0.000
312	A	321	VAL	0	0.006	0.002	18.673	-0.015	-0.015	0.000	0.000	0.000	0.000
313	A	322	ILE	0	-0.002	0.014	21.295	0.028	0.028	0.000	0.000	0.000	0.000
314	A	323	ALA	0	0.050	0.037	19.696	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	324	TYR	0	0.041	0.027	18.837	0.024	0.024	0.000	0.000	0.000	0.000
316	A	325	GLU	-1	-0.838	-0.941	20.098	-0.231	-0.231	0.000	0.000	0.000	0.000
317	A	326	ASP	-1	-0.817	-0.902	23.491	-0.159	-0.159	0.000	0.000	0.000	0.000
318	A	327	PHE	0	-0.013	-0.017	23.602	0.014	0.014	0.000	0.000	0.000	0.000
319	A	328	ILE	0	0.040	0.016	24.086	0.013	0.013	0.000	0.000	0.000	0.000
320	A	329	GLN	0	-0.044	-0.009	26.797	0.017	0.017	0.000	0.000	0.000	0.000
321	A	330	PHE	0	-0.064	-0.047	28.457	0.012	0.012	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.052	-0.022	29.987	0.005	0.005	0.000	0.000	0.000	0.000
323	A	332	GLY	0	0.074	0.043	27.973	0.005	0.005	0.000	0.000	0.000	0.000
324	A	333	GLU	-1	-0.835	-0.912	26.240	-0.161	-0.161	0.000	0.000	0.000	0.000
325	A	334	ASN	0	0.017	-0.015	28.224	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	335	GLY	0	0.095	0.067	31.897	0.004	0.004	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.029	-0.001	27.420	0.003	0.003	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.764	0.876	29.366	0.148	0.148	0.000	0.000	0.000	0.000
329	A	338	GLU	-1	-0.989	-0.982	31.353	-0.092	-0.092	0.000	0.000	0.000	0.000
330	A	339	ALA	0	-0.041	-0.009	30.992	0.005	0.005	0.000	0.000	0.000	0.000
331	A	340	GLY	0	-0.040	-0.018	31.158	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	LYS	1	0.775	0.864	25.908	0.157	0.157	0.000	0.000	0.000	0.000
333	A	342	TRP	0	-0.055	-0.018	25.409	-0.013	-0.013	0.000	0.000	0.000	0.000
334	A	343	ARG	1	0.787	0.879	18.503	0.303	0.303	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.054	-0.028	24.178	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.812	-0.890	19.084	-0.258	-0.258	0.000	0.000	0.000	0.000
337	A	346	GLY	0	0.028	0.002	20.225	0.001	0.001	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.879	0.919	17.500	0.183	0.183	0.000	0.000	0.000	0.000
339	A	348	ASP	-1	-0.899	-0.956	15.498	-0.246	-0.246	0.000	0.000	0.000	0.000
340	A	349	TYR	0	-0.090	-0.059	15.207	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	350	ILE	0	-0.005	-0.001	10.484	-0.041	-0.041	0.000	0.000	0.000	0.000
342	A	351	VAL	0	0.009	0.008	11.090	0.054	0.054	0.000	0.000	0.000	0.000
343	A	352	GLN	0	-0.036	-0.014	11.157	-0.098	-0.098	0.000	0.000	0.000	0.000
344	A	353	ASP	-1	-0.780	-0.885	11.315	-0.629	-0.629	0.000	0.000	0.000	0.000
345	A	354	GLY	0	0.032	0.017	12.661	0.090	0.090	0.000	0.000	0.000	0.000
346	A	355	ASP	-1	-0.780	-0.858	15.171	-0.370	-0.370	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.006	0.001	16.803	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	357	MET	0	-0.059	-0.031	14.360	0.023	0.023	0.000	0.000	0.000	0.000
349	A	358	HIS	0	-0.026	-0.016	19.518	0.011	0.011	0.000	0.000	0.000	0.000
350	A	359	PHE	0	0.033	0.008	15.374	0.002	0.002	0.000	0.000	0.000	0.000
351	A	360	ARG	1	0.802	0.899	20.967	0.193	0.193	0.000	0.000	0.000	0.000
352	A	361	PHE	0	0.073	0.043	22.397	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	362	ASN	0	-0.039	-0.033	24.599	0.019	0.019	0.000	0.000	0.000	0.000
354	A	363	VAL	0	0.027	0.024	28.197	-0.008	-0.008	0.000	0.000	0.000	0.000

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