FMO DATABASE

FMODB ID: 7M2YK

Calculation Name: 4S3I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3I

Chain ID: A

ChEMBL ID:

UniProt ID: O25242

Base Structure: X-ray

Registration Date: 2023-09-26

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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5881449.895014
FMO2-HF: Nuclear repulsion	5734056.310195
FMO2-HF: Total energy	-147393.584819
FMO2-MP2: Total energy	-147825.354494

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.
-19.902	-13.123	28.996	-12.763	-23.016	-0.092

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 : -0.057 / q_NPA : -0.020

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	0.048	0.040	3.363	-1.312	1.449	-0.005	-1.193	-1.562	0.001
4	A	4	SER	0	-0.037	-0.017	5.860	0.059	0.059	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.061	0.022	7.043	0.066	0.066	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.063	0.036	9.818	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.860	0.927	12.418	0.186	0.186	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.005	-0.017	13.933	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.865	-0.920	12.882	-0.198	-0.198	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.009	-0.006	7.874	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.816	-0.891	11.257	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.010	-0.008	14.107	0.036	0.036	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.017	0.013	11.270	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.018	-0.014	9.160	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.868	0.912	12.886	0.138	0.138	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.010	-0.002	15.912	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.040	0.019	11.020	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.040	-0.026	14.231	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.068	-0.016	17.140	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.001	-0.001	16.643	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.003	0.031	13.608	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.844	-0.913	17.662	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.764	0.845	17.853	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.887	0.941	19.827	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.780	-0.855	21.846	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.064	-0.046	17.543	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.091	-0.065	17.199	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.094	0.063	18.782	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.091	0.054	12.236	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.076	0.040	14.935	0.022	0.022	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.085	-0.040	16.227	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.026	-0.023	11.198	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.040	-0.007	7.803	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.057	0.040	7.564	0.185	0.185	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.045	-0.042	2.782	-1.666	-0.636	0.382	-0.267	-1.145	-0.002
36	A	36	GLU	-1	-0.881	-0.955	4.210	0.957	1.794	0.099	-0.336	-0.600	-0.002
37	A	37	VAL	0	-0.051	-0.018	2.273	-2.246	-1.647	2.521	-0.662	-2.459	-0.004
38	A	38	ILE	0	0.009	0.004	4.714	-0.255	-0.096	-0.001	-0.013	-0.145	0.000
39	A	39	LYS	1	0.948	0.962	7.869	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.904	-0.951	9.092	-0.263	-0.263	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.865	0.953	9.418	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.015	0.007	3.413	-0.483	-0.108	0.029	-0.068	-0.337	0.000
43	A	43	PHE	0	-0.015	-0.024	6.730	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.021	-0.015	6.601	0.225	0.225	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.884	0.949	8.432	-0.505	-0.505	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.020	0.014	11.152	0.046	0.046	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.007	-0.009	13.839	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.825	-0.887	16.980	0.066	0.066	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.030	-0.080	19.836	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.948	-0.921	22.815	0.038	0.038	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.061	-0.028	21.230	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.028	0.007	18.303	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.056	-0.007	15.337	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.970	0.986	11.924	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.003	-0.001	12.111	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.020	-0.005	10.332	0.053	0.053	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.011	0.012	8.458	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.027	0.009	9.889	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.024	-0.013	6.591	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.082	-0.044	9.480	0.108	0.108	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.019	-0.005	9.939	0.053	0.053	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.028	0.013	7.023	-0.324	-0.324	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.852	-0.917	6.341	-0.140	-0.140	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.905	0.948	2.204	-4.468	-3.696	2.415	-1.437	-1.750	0.004
65	A	65	GLU	-1	-0.837	-0.908	2.566	-3.869	-1.740	1.410	-1.955	-1.585	-0.021
66	A	66	GLY	0	0.004	-0.011	2.886	0.214	1.440	0.725	-0.446	-1.505	-0.005
67	A	67	VAL	0	0.020	0.004	2.634	-1.037	-0.029	3.705	-1.056	-3.658	-0.022
68	A	68	GLY	0	0.038	0.013	3.396	-1.997	-1.000	0.641	-0.310	-1.328	-0.008
69	A	69	THR	0	0.007	0.005	4.547	-0.282	-0.228	-0.002	0.111	-0.163	0.000
70	A	70	ILE	0	0.011	-0.001	6.627	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.037	0.032	8.807	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.066	0.016	11.452	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.895	0.954	12.437	0.045	0.045	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.939	0.964	13.842	0.082	0.082	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.054	0.033	6.426	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.026	0.010	11.634	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.862	-0.935	14.020	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.024	12.546	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.006	-0.007	10.243	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.061	-0.024	13.993	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.037	-0.012	17.346	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.096	-0.028	13.549	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.924	0.939	17.660	0.195	0.195	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.817	-0.904	17.570	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.073	-0.039	17.353	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.052	0.010	12.903	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.036	-0.009	9.046	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.018	-0.007	8.108	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.017	-0.005	3.957	-0.097	0.207	0.002	-0.033	-0.273	0.000
90	A	90	GLU	-1	-0.873	-0.954	3.937	-1.954	-1.407	0.002	-0.153	-0.397	0.000
91	A	91	THR	0	0.036	0.027	1.851	-2.546	-9.179	17.045	-4.823	-5.589	-0.033
92	A	92	LYS	1	0.781	0.875	3.778	1.140	1.362	0.001	-0.046	-0.176	0.000
93	A	93	ASP	-1	-0.875	-0.913	6.531	-0.256	-0.256	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.872	-0.932	7.295	-0.333	-0.333	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.006	0.001	8.240	0.163	0.163	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.002	0.003	3.332	-0.909	-0.517	0.027	-0.076	-0.344	0.000
97	A	97	ALA	0	-0.081	-0.048	6.517	0.296	0.296	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.038	0.020	6.859	-0.243	-0.243	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.935	0.951	9.152	0.662	0.662	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.058	0.037	11.739	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.002	-0.009	14.490	0.050	0.050	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.940	0.967	17.314	0.152	0.152	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.009	0.024	16.425	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.066	-0.040	13.589	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.032	0.015	11.960	0.064	0.064	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.943	0.965	10.786	0.243	0.243	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.026	-0.005	10.038	0.084	0.084	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.021	9.958	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.055	-0.024	5.353	0.394	0.394	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.004	0.003	9.945	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.810	-0.913	10.012	0.149	0.149	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.045	-0.041	8.003	0.048	0.048	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.936	-0.953	10.148	0.153	0.153	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-1.010	-0.999	13.227	0.072	0.072	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.100	-0.059	11.637	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.006	-0.003	13.705	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.928	-0.967	15.089	0.151	0.151	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.069	-0.047	14.802	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.009	0.024	16.788	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.015	-0.016	19.602	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.020	-0.010	21.990	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.891	-0.945	25.744	0.051	0.051	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.104	-0.047	27.972	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.948	0.965	30.409	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.013	0.011	33.009	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.056	-0.041	30.861	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.021	-0.002	31.621	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.842	-0.927	29.436	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.064	-0.020	30.461	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.049	-0.067	30.588	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.015	0.013	32.769	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.009	0.003	32.832	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.065	0.032	33.907	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.041	0.031	31.311	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.022	0.004	29.144	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.816	-0.887	32.377	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.037	0.008	35.687	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.016	-0.021	30.303	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.944	0.964	33.408	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.792	0.898	34.740	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.016	0.017	37.686	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.017	0.009	34.283	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.067	-0.036	36.232	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.034	-0.010	38.624	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.002	0.023	36.065	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.905	-0.963	37.491	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.009	-0.015	30.253	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.044	-0.078	34.725	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.018	0.076	36.255	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.027	0.008	38.330	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.879	0.952	40.858	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	152	ARG	1	1.015	0.990	37.901	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.826	-0.922	37.465	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.039	-0.024	38.804	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.020	0.007	35.887	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.003	-0.018	34.566	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.055	-0.024	33.424	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.041	-0.012	35.455	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.038	-0.011	32.489	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.005	-0.004	37.133	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.011	-0.008	33.976	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.676	-0.806	40.000	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.025	-0.005	40.871	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.868	0.937	42.679	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.080	-0.061	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.089	-0.027	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.014	0.009	42.643	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.012	0.016	35.836	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.001	-0.002	40.281	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.020	-0.005	36.942	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.009	-0.007	39.496	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.036	0.018	39.584	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.070	-0.059	40.581	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.718	-0.847	42.087	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.119	-0.071	43.905	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.944	0.972	47.196	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.801	0.873	42.830	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.007	0.016	45.185	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.029	0.020	42.502	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.011	0.007	42.879	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.015	-0.021	40.294	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.016	0.011	42.707	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.019	-0.006	37.821	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.873	-0.949	41.898	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.884	0.939	42.502	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.006	0.013	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.002	-0.016	37.451	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.084	-0.029	36.908	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.001	0.008	35.141	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.012	-0.023	35.918	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.066	-0.031	36.417	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.966	-0.973	39.053	0.019	0.019	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.963	-0.981	41.426	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.883	-0.944	42.662	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.018	0.015	35.712	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.039	-0.028	38.657	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.004	0.010	33.177	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.020	0.013	34.875	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.019	0.012	28.937	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.068	0.045	29.165	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.895	0.956	30.382	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.949	0.980	21.862	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.059	0.030	25.858	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.014	0.008	26.757	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.019	-0.033	28.181	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.826	-0.920	22.800	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.003	0.003	24.093	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.062	-0.029	25.733	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.794	0.903	23.101	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.066	-0.020	19.116	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.040	-0.019	21.276	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.014	-0.004	25.275	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.892	-0.963	28.110	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.003	0.014	27.461	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.051	-0.014	25.402	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.011	0.025	25.239	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.016	-0.014	26.533	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.970	0.982	26.257	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.023	0.009	28.259	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.734	-0.865	28.604	0.043	0.043	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.053	-0.022	31.175	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.044	-0.016	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.004	0.001	23.976	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.006	0.000	27.104	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.010	-0.015	22.200	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.039	-0.018	23.346	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.916	-0.960	21.324	0.048	0.048	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.041	0.014	20.519	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.934	-0.959	19.472	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.051	-0.016	14.212	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	HIS	1	0.840	0.896	15.624	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.090	0.054	16.844	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.012	-0.015	17.783	0.012	0.012	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.031	0.024	18.711	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.015	-0.034	22.430	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.993	1.003	25.078	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.064	-0.022	27.483	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.063	-0.036	30.997	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.883	-0.933	33.966	0.026	0.026	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.041	-0.029	36.354	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.024	-0.018	40.078	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.046	0.017	39.632	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.050	-0.011	42.573	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.787	-0.918	45.705	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.057	0.016	45.293	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.004	-0.005	48.124	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.812	0.908	50.710	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.012	0.002	49.456	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.041	-0.001	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.025	-0.005	53.579	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.938	0.965	56.621	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.922	-0.953	58.845	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.014	-0.031	54.658	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.003	0.012	61.157	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.035	0.017	63.022	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.025	-0.012	59.423	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.031	0.019	59.626	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.025	-0.012	56.914	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.004	0.009	56.532	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.101	0.046	55.430	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.844	0.931	46.056	0.012	0.012	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.830	-0.952	47.886	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.830	-0.910	51.574	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.026	0.003	53.750	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.822	0.915	45.239	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.951	-0.968	51.054	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	0.003	52.791	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.010	-0.009	51.413	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.928	0.955	46.070	0.015	0.015	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.007	0.024	51.588	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	CYS	0	-0.035	-0.024	54.826	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.025	-0.024	51.055	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.116	-0.042	52.391	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.009	-0.004	53.678	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.031	-0.002	54.852	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.081	-0.072	51.359	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.072	-0.046	52.739	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.012	0.005	54.537	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.943	0.975	57.681	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.001	0.007	57.920	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.027	-0.023	60.861	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.014	-0.001	60.609	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.879	-0.952	64.629	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.939	0.981	66.677	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.022	-0.042	67.111	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.016	0.020	65.464	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.027	0.032	60.900	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.002	-0.004	62.815	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.003	-0.014	56.780	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.898	-0.963	60.886	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.025	0.014	58.825	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.074	-0.035	58.795	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.794	-0.859	55.486	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.013	0.006	58.102	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.904	-0.944	57.998	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	296	HIS	0	0.013	-0.002	61.049	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.088	-0.058	64.353	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.936	-0.945	59.162	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.059	-0.027	62.494	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.038	0.021	59.279	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.951	0.961	61.216	0.008	0.008	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.020	-0.005	58.721	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.015	-0.009	62.077	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.003	0.025	58.738	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.906	-0.942	62.179	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.045	-0.028	62.158	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.874	-0.940	63.902	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.893	0.944	62.866	0.006	0.006	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.047	-0.031	64.902	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.024	-0.010	62.443	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.951	-0.975	66.199	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.037	-0.020	65.532	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.937	-0.974	69.424	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.913	0.953	71.125	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.003	0.005	68.809	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.016	-0.003	61.461	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	HIS	0	0.008	0.002	64.587	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.005	0.003	57.534	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.054	0.044	59.543	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.006	0.001	54.399	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.067	0.027	49.586	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.070	0.037	51.418	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.996	0.994	42.366	0.008	0.008	0.000	0.000	0.000	0.000
324	A	324	PHE	0	-0.030	-0.031	46.063	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.086	0.039	47.640	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.026	-0.013	46.781	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.897	-0.928	41.974	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.029	0.017	44.221	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.012	-0.002	46.431	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.088	-0.064	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.008	0.011	41.817	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.014	0.000	42.865	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.036	-0.032	44.291	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.058	-0.030	44.914	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	THR	0	-0.017	-0.023	48.630	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.001	0.003	51.011	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.011	0.012	51.388	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.014	0.003	53.027	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.021	0.003	54.079	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.850	0.908	54.914	0.003	0.003	0.000	0.000	0.000	0.000
341	A	341	CYS	0	0.013	-0.002	57.310	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ASN	0	0.049	0.027	59.988	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.869	-0.942	62.553	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	PRO	0	0.017	0.013	61.967	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.034	-0.014	61.229	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.059	-0.035	59.823	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	PRO	0	-0.016	-0.017	54.512	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.010	0.010	53.658	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.012	-0.006	50.678	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.003	0.003	49.616	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	GLN	0	0.085	0.046	49.230	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.781	-0.891	45.371	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.027	-0.011	49.964	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.019	-0.023	51.504	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.929	-0.961	48.599	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.825	-0.915	49.671	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.869	0.946	50.244	0.007	0.007	0.000	0.000	0.000	0.000
358	A	358	GLN	0	0.031	0.002	47.799	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.047	-0.028	43.369	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	HIS	0	0.016	0.012	41.221	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.003	-0.002	37.866	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.015	0.000	37.848	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.037	0.021	39.039	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.842	0.924	40.832	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	ILE	0	0.006	0.013	40.291	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	SER	0	-0.001	0.015	44.158	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.033	-0.046	45.440	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.025	0.001	47.858	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	MET	0	-0.022	-0.022	49.541	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	MET	0	-0.009	0.013	51.625	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	PRO	0	-0.025	0.010	54.016	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.071	-0.035	54.320	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.013	-0.012	58.067	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.016	0.009	61.714	0.000	0.000	0.000	0.000	0.000	0.000

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