FMO DATABASE

FMODB ID: 6GNZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5886904.79351
FMO2-HF: Nuclear repulsion	5739508.436443
FMO2-HF: Total energy	-147396.357067
FMO2-MP2: Total energy	-147828.036316

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.
-18.592	-7.025	20.203	-9.737	-22.035	-0.072

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 : -0.024 / q_NPA : 0.001

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	0.039	0.041	3.403	-0.853	1.261	0.000	-0.843	-1.271	0.002
4	A	4	SER	0	-0.046	-0.027	5.900	0.067	0.067	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.049	0.022	7.138	0.052	0.052	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.035	-0.008	9.854	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.801	0.897	12.230	0.187	0.187	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.006	-0.022	13.681	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.840	-0.880	12.827	-0.231	-0.231	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.016	0.009	7.408	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.801	-0.891	11.101	-0.150	-0.150	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.045	-0.038	13.823	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.029	0.021	10.878	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.011	-0.011	8.163	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.836	0.901	12.095	0.173	0.173	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.001	0.000	15.119	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.042	0.018	10.202	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.062	-0.045	13.614	0.032	0.032	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.045	-0.005	16.490	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.014	0.000	15.716	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.053	0.039	12.695	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.848	-0.911	16.872	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.738	0.826	16.594	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.899	0.949	18.578	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.792	-0.867	20.242	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.074	-0.049	16.818	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.091	-0.062	16.395	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.091	0.063	17.970	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.065	0.036	11.593	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.054	0.034	14.043	0.017	0.017	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.073	-0.028	15.307	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.016	-0.008	10.118	0.019	0.019	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.045	-0.003	7.078	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.093	0.055	7.042	0.206	0.206	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.057	-0.039	2.347	-1.890	-1.272	1.681	-0.479	-1.821	-0.003
36	A	36	GLU	-1	-0.761	-0.889	3.994	1.661	2.743	0.268	-0.437	-0.914	-0.003
37	A	37	VAL	0	-0.027	0.002	2.282	-2.431	-1.547	2.257	-0.609	-2.531	-0.001
38	A	38	ILE	0	0.015	0.001	4.361	-0.080	0.091	-0.001	-0.015	-0.155	0.000
39	A	39	LYS	1	0.933	0.942	7.698	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.827	-0.874	8.891	-0.401	-0.401	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.871	0.959	9.365	0.069	0.069	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.012	0.019	2.968	-0.557	-0.098	0.095	-0.081	-0.474	0.000
43	A	43	PHE	0	0.002	-0.017	6.308	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.033	-0.026	6.165	0.174	0.174	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.811	0.899	7.946	-0.665	-0.665	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.008	0.013	10.260	0.050	0.050	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.027	0.003	13.062	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.762	-0.861	16.352	0.070	0.070	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.009	-0.026	19.393	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.882	-0.915	22.398	0.043	0.043	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.065	-0.024	20.382	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.028	0.003	17.710	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.053	-0.008	14.682	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.929	0.969	10.939	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.026	-0.018	11.721	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.056	-0.055	10.195	0.034	0.034	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.000	0.015	8.391	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.037	0.009	9.663	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.083	-0.069	6.954	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.041	-0.018	9.677	0.114	0.114	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.004	-0.002	10.357	0.046	0.046	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	0.001	6.969	-0.328	-0.328	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.817	-0.889	6.549	-0.329	-0.329	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.865	0.926	2.789	-3.764	-2.567	0.498	-0.612	-1.083	0.003
65	A	65	GLU	-1	-0.784	-0.886	2.436	-3.065	-1.486	1.920	-1.810	-1.689	-0.020
66	A	66	GLY	0	-0.015	-0.013	2.676	1.128	2.272	0.440	-0.452	-1.131	-0.002
67	A	67	VAL	0	-0.012	-0.012	2.871	-1.663	-0.193	2.349	-0.908	-2.911	-0.012
68	A	68	GLY	0	0.058	0.021	3.221	-2.157	-1.590	1.932	-0.394	-2.105	-0.012
69	A	69	THR	0	0.000	-0.006	4.154	-0.231	-0.499	-0.011	0.513	-0.234	0.000
70	A	70	ILE	0	0.009	0.002	6.098	-0.182	-0.182	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.023	0.024	8.025	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.057	0.015	10.593	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.823	0.909	11.586	0.059	0.059	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.959	0.972	13.307	0.074	0.074	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.052	0.024	5.870	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.043	0.023	10.883	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.828	-0.889	13.379	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.015	-0.007	12.146	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.017	-0.013	9.618	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.044	-0.039	13.364	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.064	-0.017	16.812	0.023	0.023	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.082	-0.027	13.427	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.964	0.970	17.408	0.201	0.201	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.782	-0.862	17.524	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.056	-0.028	17.412	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.024	-0.015	13.357	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.045	-0.013	9.287	0.037	0.037	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.026	-0.012	7.701	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.016	-0.009	3.938	-0.053	0.210	0.001	-0.026	-0.238	0.000
90	A	90	GLU	-1	-0.824	-0.920	4.115	-1.963	-1.537	0.001	-0.107	-0.320	0.000
91	A	91	THR	0	0.016	0.012	1.977	-3.404	-4.397	8.662	-3.295	-4.375	-0.024
92	A	92	LYS	1	0.737	0.845	4.255	1.295	1.460	0.000	-0.046	-0.119	0.000
93	A	93	ASP	-1	-0.878	-0.938	6.988	-0.268	-0.268	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.859	-0.918	7.620	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.066	-0.048	8.225	0.096	0.096	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.057	0.026	2.970	-1.175	-0.486	0.111	-0.136	-0.664	0.000
97	A	97	ALA	0	-0.050	-0.028	6.262	0.219	0.219	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.032	0.020	6.694	-0.253	-0.253	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.901	0.927	9.100	0.593	0.593	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.069	0.029	11.896	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.040	0.038	14.752	0.057	0.057	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.836	0.897	17.924	0.212	0.212	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.050	0.035	16.236	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.053	-0.023	13.422	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.034	0.020	11.864	0.058	0.058	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.952	0.968	10.400	0.221	0.221	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.010	0.006	9.833	0.066	0.066	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	0.032	9.700	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.049	-0.013	5.636	0.440	0.440	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.005	-0.008	9.510	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.836	-0.920	9.813	0.280	0.280	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.034	-0.029	7.791	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.927	-0.958	9.789	0.248	0.248	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.983	-0.991	13.256	0.109	0.109	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.063	-0.035	11.314	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.029	-0.019	13.376	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.938	-0.962	14.789	0.179	0.179	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.047	-0.035	14.339	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.003	0.016	16.376	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.025	-0.020	19.094	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.022	-0.012	21.723	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.895	-0.935	25.562	0.056	0.056	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.101	-0.060	27.885	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.889	0.931	30.389	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.010	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.031	-0.019	30.771	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.023	-0.007	31.462	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.763	-0.878	28.688	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.043	-0.016	30.030	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.038	-0.043	30.809	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.006	0.007	32.412	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.014	0.012	32.598	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.035	0.021	33.676	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.036	0.029	31.008	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.009	0.011	28.808	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.791	-0.881	31.987	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.028	0.006	35.426	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.008	-0.013	29.465	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.953	0.972	33.117	0.022	0.022	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.762	0.875	34.398	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.030	0.028	37.151	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.001	0.007	33.764	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.048	-0.028	35.614	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.047	-0.009	38.281	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.026	0.031	35.291	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.904	-0.961	36.413	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.015	-0.023	29.741	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.026	-0.018	33.649	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.016	0.001	35.704	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.026	0.006	37.994	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.783	0.899	40.428	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	ARG	1	1.008	0.996	36.654	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.748	-0.869	36.761	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.007	-0.006	37.698	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.017	0.015	34.390	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.039	-0.012	33.593	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.051	-0.013	32.771	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.021	-0.002	34.841	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.037	-0.027	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.038	-0.024	36.628	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.003	-0.019	33.284	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.759	-0.856	39.391	0.010	0.010	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.033	-0.007	40.120	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.756	0.870	42.399	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.068	-0.071	45.838	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.089	-0.028	40.922	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.016	-0.004	42.043	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.020	0.018	35.223	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.011	0.018	39.708	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.030	-0.012	36.390	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.020	-0.007	38.886	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.035	0.018	38.852	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.052	-0.059	40.048	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.717	-0.835	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.100	-0.060	43.340	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.917	0.958	46.640	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.810	0.889	42.195	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.025	0.009	44.644	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.004	-0.001	41.884	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.007	-0.013	42.147	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.011	-0.030	39.941	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.022	-0.025	42.426	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.005	0.012	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.796	-0.903	41.331	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.797	0.876	42.026	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.008	0.015	36.644	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.003	-0.014	36.795	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.066	-0.004	36.418	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.015	0.013	35.006	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.004	-0.022	35.766	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.008	-0.013	36.311	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.884	-0.901	38.913	0.025	0.025	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.844	-0.906	41.313	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.854	-0.915	42.423	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.017	0.016	35.949	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.009	0.000	38.240	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.012	0.020	32.699	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.011	-0.006	33.776	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.025	0.012	28.875	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.041	0.026	28.439	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.848	0.920	29.457	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.858	0.917	20.694	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.077	0.032	25.144	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.038	-0.004	26.208	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.017	27.409	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.799	-0.885	21.923	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.004	0.010	23.348	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.050	-0.027	25.183	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.751	0.872	22.431	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.052	-0.019	18.200	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.045	-0.022	20.992	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.015	-0.013	24.853	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.870	-0.950	27.933	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.020	-0.017	27.380	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.026	0.005	25.100	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.034	0.005	25.337	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.029	-0.005	26.270	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.877	0.913	26.301	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.009	-0.030	27.756	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.715	-0.856	28.409	0.046	0.046	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.027	-0.004	31.106	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.060	-0.032	29.812	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.005	-0.005	23.961	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.013	0.006	26.577	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.011	0.006	21.709	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.048	-0.025	22.795	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.850	-0.903	20.419	0.048	0.048	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.020	-0.013	20.465	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.858	-0.906	18.417	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.029	0.000	14.218	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	HIS	1	0.814	0.885	15.466	0.043	0.043	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.062	0.032	16.496	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.005	-0.023	17.188	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.022	0.017	17.892	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.018	-0.035	21.830	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.874	0.940	24.491	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.035	-0.008	27.037	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.073	-0.036	30.599	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.903	-0.944	33.276	0.031	0.031	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.040	-0.036	35.661	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.030	-0.014	39.213	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.040	0.017	38.087	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.033	-0.003	41.831	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.766	-0.886	45.182	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.092	0.034	44.791	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.041	0.015	47.201	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.716	0.853	50.372	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.039	-0.014	48.470	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.014	0.002	49.029	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.029	-0.009	52.778	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.951	0.967	55.994	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.935	-0.952	57.950	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.019	-0.027	54.553	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.022	0.021	60.582	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.011	0.004	62.171	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.001	-0.014	59.093	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.047	0.038	59.266	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.038	-0.031	56.165	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.003	0.018	55.801	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.089	0.046	54.674	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.777	0.887	45.534	0.014	0.014	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.788	-0.911	47.359	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.825	-0.909	50.733	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.038	0.016	53.265	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.790	0.888	44.971	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.971	-0.979	50.521	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.024	-0.001	52.275	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.002	0.002	50.922	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.925	0.975	46.450	0.017	0.017	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.011	0.015	51.046	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	CYS	0	-0.041	-0.016	54.328	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.019	-0.046	50.373	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.128	-0.062	51.748	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.000	0.007	53.090	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.046	-0.025	54.052	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.064	-0.051	50.508	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.111	-0.089	51.544	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.010	0.013	53.573	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.876	0.942	56.839	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.001	0.005	57.174	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.028	-0.034	60.021	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.030	-0.002	59.875	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.873	-0.957	63.988	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.930	0.970	66.252	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	ASN	0	-0.004	-0.013	66.773	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.012	0.006	64.837	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.033	0.028	60.333	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.006	0.009	62.134	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.008	-0.009	56.154	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.886	60.336	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.038	0.023	58.027	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.070	-0.027	58.017	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.759	-0.831	54.660	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.008	-0.006	57.305	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.877	-0.939	57.783	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	296	HIS	0	-0.029	-0.005	60.177	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.063	-0.044	63.998	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.959	-0.962	58.219	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.045	-0.022	61.241	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.025	0.020	58.149	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.860	0.904	60.180	0.008	0.008	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.020	-0.002	58.071	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.043	-0.019	61.455	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.011	0.023	57.966	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.923	-0.959	61.437	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.033	-0.017	61.678	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.874	-0.934	63.226	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.907	0.948	62.174	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.006	-0.012	64.104	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.077	-0.030	61.692	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.935	-0.971	65.687	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.057	-0.032	64.317	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.901	-0.949	68.907	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.896	0.946	70.035	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.017	0.015	68.423	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.025	-0.006	60.919	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	HIS	0	0.021	0.001	63.752	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.000	0.001	57.020	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.073	0.058	58.718	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.020	-0.017	53.555	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.067	0.024	48.721	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.056	0.028	50.521	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.931	0.972	40.614	0.009	0.009	0.000	0.000	0.000	0.000
324	A	324	PHE	0	-0.018	-0.028	45.110	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.095	0.040	46.885	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.028	-0.005	46.021	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.840	-0.928	41.073	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.018	0.015	43.405	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.013	-0.005	45.771	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.068	-0.053	41.510	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.012	0.010	41.271	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.013	0.007	42.344	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.008	-0.005	43.669	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.056	-0.031	44.463	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	THR	0	0.013	0.003	48.252	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.008	0.012	50.398	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.014	0.003	50.718	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.000	-0.006	52.272	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.014	0.000	53.246	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.855	0.921	54.539	0.004	0.004	0.000	0.000	0.000	0.000
341	A	341	CYS	0	-0.014	-0.009	56.631	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ASN	0	0.031	0.002	59.157	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.870	-0.937	61.818	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	PRO	0	0.002	0.000	61.402	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.036	-0.008	60.776	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.038	-0.022	59.213	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	PRO	0	-0.031	-0.024	53.803	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	PHE	0	-0.002	0.001	53.386	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.004	0.000	50.189	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ILE	0	0.006	0.014	48.880	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	GLN	0	0.036	0.019	48.605	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.756	-0.887	44.669	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.049	-0.025	49.371	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.020	-0.017	51.215	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.878	-0.942	48.397	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.814	-0.926	49.172	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.903	0.965	50.195	0.009	0.009	0.000	0.000	0.000	0.000
358	A	358	GLN	0	0.055	0.030	47.291	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.006	-0.008	43.364	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	HIS	0	0.007	0.006	40.885	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.000	-0.003	37.472	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.080	-0.040	37.570	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.042	0.027	38.791	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.819	0.922	40.556	0.006	0.006	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.024	0.011	39.795	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	SER	0	0.046	0.044	43.633	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.019	-0.014	45.315	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.002	0.018	47.245	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	MET	0	-0.024	-0.021	48.674	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	MET	0	0.002	0.008	50.971	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	PRO	0	-0.024	0.005	53.380	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.055	-0.021	53.354	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.010	0.006	57.305	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.007	-0.008	60.962	-0.001	-0.001	0.000	0.000	0.000	0.000

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