FMO DATABASE

FMODB ID: ZNY6N

Calculation Name: 2QLV-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QLV

Chain ID: C

ChEMBL ID:

UniProt ID: P12904

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4694846.67148
FMO2-HF: Nuclear repulsion	4570403.8193
FMO2-HF: Total energy	-124442.85218
FMO2-MP2: Total energy	-124806.680319

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(C:7:SER)

Summations of interaction energy for fragment #1(C:7:SER)

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.
-3.55	-0.141	0.871	-1.589	-2.69	0.008

Interaction energy analysis for fragmet #1(C:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.011

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	C	9	GLU	-1	-0.781	-0.879	3.583	-0.374	0.894	0.001	-0.519	-0.750	0.001
4	C	10	LYS	1	0.826	0.916	2.860	-1.959	-0.177	0.869	-0.995	-1.656	0.007
5	C	11	VAL	0	-0.021	-0.019	3.910	-0.930	-0.571	0.001	-0.075	-0.284	0.000
6	C	12	SER	0	0.015	-0.018	6.261	0.086	0.086	0.000	0.000	0.000	0.000
7	C	13	ILE	0	-0.014	0.002	7.335	-0.022	-0.022	0.000	0.000	0.000	0.000
8	C	14	GLU	-1	-0.840	-0.902	7.946	-0.076	-0.076	0.000	0.000	0.000	0.000
9	C	15	GLN	0	0.047	0.023	10.232	-0.020	-0.020	0.000	0.000	0.000	0.000
10	C	16	GLN	0	0.055	0.029	12.180	-0.025	-0.025	0.000	0.000	0.000	0.000
11	C	17	LEU	0	0.020	0.013	12.569	-0.016	-0.016	0.000	0.000	0.000	0.000
12	C	18	ALA	0	-0.003	0.001	14.518	-0.019	-0.019	0.000	0.000	0.000	0.000
13	C	19	VAL	0	0.000	-0.007	16.208	-0.011	-0.011	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-0.906	-0.964	18.068	0.101	0.101	0.000	0.000	0.000	0.000
15	C	21	SER	0	-0.096	-0.044	19.210	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	22	ILE	0	0.031	0.002	19.403	-0.008	-0.008	0.000	0.000	0.000	0.000
17	C	23	ARG	1	0.868	0.930	18.999	-0.076	-0.076	0.000	0.000	0.000	0.000
18	C	24	LYS	1	0.897	0.952	22.011	-0.080	-0.080	0.000	0.000	0.000	0.000
19	C	25	PHE	0	-0.001	0.004	24.999	-0.005	-0.005	0.000	0.000	0.000	0.000
20	C	26	LEU	0	0.018	0.006	25.698	-0.004	-0.004	0.000	0.000	0.000	0.000
21	C	27	ASN	0	-0.041	-0.032	27.726	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	28	SER	0	-0.090	-0.038	29.636	-0.002	-0.002	0.000	0.000	0.000	0.000
23	C	29	LYS	1	0.864	0.927	31.385	-0.030	-0.030	0.000	0.000	0.000	0.000
24	C	30	THR	0	-0.019	-0.019	33.366	0.001	0.001	0.000	0.000	0.000	0.000
25	C	31	SER	0	0.012	-0.014	35.499	0.001	0.001	0.000	0.000	0.000	0.000
26	C	32	TYR	0	0.027	0.014	37.014	0.000	0.000	0.000	0.000	0.000	0.000
27	C	33	ASP	-1	-0.808	-0.864	35.317	0.025	0.025	0.000	0.000	0.000	0.000
28	C	34	VAL	0	-0.028	0.001	32.564	0.000	0.000	0.000	0.000	0.000	0.000
29	C	35	LEU	0	-0.024	0.012	35.525	0.000	0.000	0.000	0.000	0.000	0.000
30	C	36	PRO	0	-0.058	-0.031	38.864	0.000	0.000	0.000	0.000	0.000	0.000
31	C	37	VAL	0	0.034	0.013	40.100	0.000	0.000	0.000	0.000	0.000	0.000
32	C	38	SER	0	0.001	0.001	42.769	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	39	TYR	0	-0.065	-0.053	42.839	0.001	0.001	0.000	0.000	0.000	0.000
34	C	40	ARG	1	0.966	0.983	44.933	-0.015	-0.015	0.000	0.000	0.000	0.000
35	C	41	LEU	0	0.026	0.012	44.856	0.001	0.001	0.000	0.000	0.000	0.000
36	C	42	ILE	0	-0.006	0.003	47.353	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	43	VAL	0	0.020	0.013	49.175	0.000	0.000	0.000	0.000	0.000	0.000
38	C	44	LEU	0	-0.041	-0.016	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	45	ASP	-1	-0.749	-0.830	53.606	0.011	0.011	0.000	0.000	0.000	0.000
40	C	46	THR	0	0.023	-0.022	55.969	0.000	0.000	0.000	0.000	0.000	0.000
41	C	47	SER	0	-0.033	-0.033	57.135	0.000	0.000	0.000	0.000	0.000	0.000
42	C	48	LEU	0	-0.029	-0.004	55.080	0.000	0.000	0.000	0.000	0.000	0.000
43	C	49	LEU	0	0.008	0.000	57.900	0.000	0.000	0.000	0.000	0.000	0.000
44	C	50	VAL	0	0.064	0.037	53.232	0.000	0.000	0.000	0.000	0.000	0.000
45	C	51	LYS	1	0.852	0.917	54.264	-0.009	-0.009	0.000	0.000	0.000	0.000
46	C	52	LYS	1	0.928	0.959	55.595	-0.009	-0.009	0.000	0.000	0.000	0.000
47	C	53	SER	0	0.007	-0.013	52.499	0.000	0.000	0.000	0.000	0.000	0.000
48	C	54	LEU	0	0.020	0.023	49.173	0.000	0.000	0.000	0.000	0.000	0.000
49	C	55	ASN	0	-0.031	-0.026	50.436	0.000	0.000	0.000	0.000	0.000	0.000
50	C	56	VAL	0	0.018	0.015	51.265	0.000	0.000	0.000	0.000	0.000	0.000
51	C	57	LEU	0	-0.019	-0.002	46.255	0.000	0.000	0.000	0.000	0.000	0.000
52	C	58	LEU	0	0.020	0.006	46.295	0.000	0.000	0.000	0.000	0.000	0.000
53	C	59	GLN	0	-0.050	-0.019	47.786	0.000	0.000	0.000	0.000	0.000	0.000
54	C	60	ASN	0	-0.094	-0.058	47.535	0.000	0.000	0.000	0.000	0.000	0.000
55	C	61	SER	0	-0.014	0.001	42.102	0.001	0.001	0.000	0.000	0.000	0.000
56	C	62	ILE	0	-0.054	-0.010	42.459	0.001	0.001	0.000	0.000	0.000	0.000
57	C	63	VAL	0	0.022	-0.005	39.602	0.000	0.000	0.000	0.000	0.000	0.000
58	C	64	SER	0	-0.018	-0.010	42.126	0.001	0.001	0.000	0.000	0.000	0.000
59	C	65	ALA	0	-0.001	0.011	44.235	0.000	0.000	0.000	0.000	0.000	0.000
60	C	66	PRO	0	0.000	0.006	45.934	0.000	0.000	0.000	0.000	0.000	0.000
61	C	67	LEU	0	0.004	0.006	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	68	TRP	0	-0.006	0.003	51.664	0.000	0.000	0.000	0.000	0.000	0.000
63	C	69	ASP	-1	-0.776	-0.864	54.619	0.010	0.010	0.000	0.000	0.000	0.000
64	C	70	SER	0	-0.005	-0.024	57.953	0.000	0.000	0.000	0.000	0.000	0.000
65	C	71	LYS	1	0.737	0.860	60.434	-0.011	-0.011	0.000	0.000	0.000	0.000
66	C	72	THR	0	-0.064	-0.063	59.265	0.000	0.000	0.000	0.000	0.000	0.000
67	C	73	SER	0	-0.021	-0.002	58.732	0.000	0.000	0.000	0.000	0.000	0.000
68	C	74	ARG	1	0.822	0.919	55.233	-0.012	-0.012	0.000	0.000	0.000	0.000
69	C	75	PHE	0	0.008	-0.014	46.553	0.000	0.000	0.000	0.000	0.000	0.000
70	C	76	ALA	0	-0.002	-0.001	52.397	0.000	0.000	0.000	0.000	0.000	0.000
71	C	77	GLY	0	0.032	0.017	48.905	0.000	0.000	0.000	0.000	0.000	0.000
72	C	78	LEU	0	-0.053	-0.036	42.637	0.000	0.000	0.000	0.000	0.000	0.000
73	C	79	LEU	0	0.025	0.040	46.601	0.000	0.000	0.000	0.000	0.000	0.000
74	C	80	THR	0	-0.074	-0.077	42.798	0.001	0.001	0.000	0.000	0.000	0.000
75	C	81	THR	0	0.032	-0.005	42.289	0.000	0.000	0.000	0.000	0.000	0.000
76	C	82	THR	0	-0.024	-0.013	43.166	0.000	0.000	0.000	0.000	0.000	0.000
77	C	83	ASP	-1	-0.737	-0.839	44.931	0.016	0.016	0.000	0.000	0.000	0.000
78	C	84	PHE	0	0.005	-0.015	47.412	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	85	ILE	0	0.015	0.016	43.922	0.000	0.000	0.000	0.000	0.000	0.000
80	C	86	ASN	0	-0.010	-0.001	48.005	0.000	0.000	0.000	0.000	0.000	0.000
81	C	87	VAL	0	0.004	0.004	50.316	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	88	ILE	0	0.004	0.004	49.540	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	89	GLN	0	0.057	0.030	48.114	0.000	0.000	0.000	0.000	0.000	0.000
84	C	90	TYR	0	0.051	0.051	52.286	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	91	TYR	0	0.024	-0.005	55.643	0.000	0.000	0.000	0.000	0.000	0.000
86	C	92	PHE	0	-0.007	0.004	52.431	0.000	0.000	0.000	0.000	0.000	0.000
87	C	93	SER	0	-0.026	-0.028	55.505	0.000	0.000	0.000	0.000	0.000	0.000
88	C	94	ASN	0	-0.063	-0.017	57.195	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	95	PRO	0	0.094	0.044	60.059	0.000	0.000	0.000	0.000	0.000	0.000
90	C	96	ASP	-1	-0.878	-0.933	62.053	0.007	0.007	0.000	0.000	0.000	0.000
91	C	97	LYS	1	0.789	0.883	62.157	-0.009	-0.009	0.000	0.000	0.000	0.000
92	C	98	PHE	0	0.024	0.016	60.578	0.000	0.000	0.000	0.000	0.000	0.000
93	C	99	GLU	-1	-0.801	-0.899	62.762	0.008	0.008	0.000	0.000	0.000	0.000
94	C	100	LEU	0	-0.043	-0.017	61.720	0.000	0.000	0.000	0.000	0.000	0.000
95	C	101	VAL	0	-0.006	-0.008	57.464	0.000	0.000	0.000	0.000	0.000	0.000
96	C	102	ASP	-1	-0.825	-0.901	59.219	0.009	0.009	0.000	0.000	0.000	0.000
97	C	103	LYS	1	0.794	0.872	61.226	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	104	LEU	0	0.026	0.041	56.119	0.000	0.000	0.000	0.000	0.000	0.000
99	C	105	GLN	0	-0.040	-0.028	59.034	0.000	0.000	0.000	0.000	0.000	0.000
100	C	106	LEU	0	-0.022	-0.022	52.669	0.000	0.000	0.000	0.000	0.000	0.000
101	C	107	ASP	-1	-0.805	-0.891	55.607	0.011	0.011	0.000	0.000	0.000	0.000
102	C	108	GLY	0	0.004	0.013	57.889	0.000	0.000	0.000	0.000	0.000	0.000
103	C	109	LEU	0	-0.054	-0.021	51.139	0.000	0.000	0.000	0.000	0.000	0.000
104	C	110	LYS	1	0.997	0.995	52.903	-0.013	-0.013	0.000	0.000	0.000	0.000
105	C	111	ASP	-1	-0.937	-0.962	54.335	0.010	0.010	0.000	0.000	0.000	0.000
106	C	112	ILE	0	0.009	-0.008	54.336	0.000	0.000	0.000	0.000	0.000	0.000
107	C	113	GLU	-1	-0.932	-0.968	48.333	0.015	0.015	0.000	0.000	0.000	0.000
108	C	114	ARG	1	0.775	0.855	52.919	-0.012	-0.012	0.000	0.000	0.000	0.000
109	C	115	ALA	0	0.004	0.027	55.289	0.000	0.000	0.000	0.000	0.000	0.000
110	C	116	LEU	0	-0.063	-0.035	55.574	0.000	0.000	0.000	0.000	0.000	0.000
111	C	117	GLY	0	0.012	0.001	51.461	0.000	0.000	0.000	0.000	0.000	0.000
112	C	118	VAL	0	-0.045	-0.009	46.462	0.000	0.000	0.000	0.000	0.000	0.000
113	C	119	ASP	-1	-0.768	-0.866	48.609	0.013	0.013	0.000	0.000	0.000	0.000
114	C	120	GLN	0	-0.025	-0.010	43.848	0.000	0.000	0.000	0.000	0.000	0.000
115	C	121	LEU	0	-0.059	-0.028	46.999	0.000	0.000	0.000	0.000	0.000	0.000
116	C	122	ASP	-1	-0.867	-0.943	42.762	0.019	0.019	0.000	0.000	0.000	0.000
117	C	123	THR	0	-0.124	-0.070	44.555	0.000	0.000	0.000	0.000	0.000	0.000
118	C	124	ALA	0	0.029	0.034	40.793	0.000	0.000	0.000	0.000	0.000	0.000
119	C	125	SER	0	-0.018	-0.020	42.572	0.000	0.000	0.000	0.000	0.000	0.000
120	C	126	ILE	0	-0.046	-0.020	37.736	0.001	0.001	0.000	0.000	0.000	0.000
121	C	127	HIS	0	0.063	0.044	41.798	0.001	0.001	0.000	0.000	0.000	0.000
122	C	128	PRO	0	0.016	-0.004	41.041	0.001	0.001	0.000	0.000	0.000	0.000
123	C	129	SER	0	0.018	0.000	39.868	0.001	0.001	0.000	0.000	0.000	0.000
124	C	130	ARG	1	0.900	0.952	37.977	-0.024	-0.024	0.000	0.000	0.000	0.000
125	C	131	PRO	0	0.020	0.007	33.211	0.000	0.000	0.000	0.000	0.000	0.000
126	C	132	LEU	0	0.037	0.007	30.274	0.000	0.000	0.000	0.000	0.000	0.000
127	C	133	PHE	0	0.015	0.008	26.113	0.000	0.000	0.000	0.000	0.000	0.000
128	C	134	GLU	-1	-0.814	-0.890	30.763	0.028	0.028	0.000	0.000	0.000	0.000
129	C	135	ALA	0	0.026	0.010	34.050	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	136	CYS	0	-0.090	-0.053	29.641	0.000	0.000	0.000	0.000	0.000	0.000
131	C	137	LEU	0	0.008	0.005	29.541	0.000	0.000	0.000	0.000	0.000	0.000
132	C	138	LYS	1	0.907	0.942	32.365	-0.027	-0.027	0.000	0.000	0.000	0.000
133	C	139	MET	0	-0.056	-0.005	32.675	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	140	LEU	0	-0.079	-0.039	28.499	0.001	0.001	0.000	0.000	0.000	0.000
135	C	141	GLU	-1	-0.916	-0.931	32.914	0.025	0.025	0.000	0.000	0.000	0.000
136	C	142	SER	0	0.030	0.018	36.163	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	143	ARG	1	0.946	0.964	32.439	-0.027	-0.027	0.000	0.000	0.000	0.000
138	C	144	SER	0	0.022	0.005	35.899	0.001	0.001	0.000	0.000	0.000	0.000
139	C	145	GLY	0	-0.012	0.011	34.404	0.000	0.000	0.000	0.000	0.000	0.000
140	C	146	ARG	1	0.831	0.887	35.022	-0.022	-0.022	0.000	0.000	0.000	0.000
141	C	147	ILE	0	0.023	0.021	37.226	0.000	0.000	0.000	0.000	0.000	0.000
142	C	148	PRO	0	-0.012	0.013	39.478	0.000	0.000	0.000	0.000	0.000	0.000
143	C	149	LEU	0	-0.029	-0.022	38.687	0.000	0.000	0.000	0.000	0.000	0.000
144	C	150	ILE	0	-0.001	-0.019	42.697	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	151	ASP	-1	-0.804	-0.902	45.940	0.018	0.018	0.000	0.000	0.000	0.000
146	C	152	GLN	0	-0.079	-0.067	48.245	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	153	ASP	-1	-0.841	-0.910	51.769	0.013	0.013	0.000	0.000	0.000	0.000
148	C	154	GLU	-1	-0.862	-0.940	53.178	0.014	0.014	0.000	0.000	0.000	0.000
149	C	155	GLU	-1	-0.931	-0.939	56.179	0.010	0.010	0.000	0.000	0.000	0.000
150	C	156	THR	0	-0.045	-0.044	55.362	0.000	0.000	0.000	0.000	0.000	0.000
151	C	157	HIS	0	-0.037	-0.004	55.448	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	158	ARG	1	0.727	0.867	55.087	-0.012	-0.012	0.000	0.000	0.000	0.000
153	C	159	GLU	-1	-0.761	-0.884	51.334	0.014	0.014	0.000	0.000	0.000	0.000
154	C	160	ILE	0	0.020	0.022	49.687	0.000	0.000	0.000	0.000	0.000	0.000
155	C	161	VAL	0	-0.019	-0.014	46.128	0.001	0.001	0.000	0.000	0.000	0.000
156	C	162	VAL	0	0.047	0.032	44.223	0.000	0.000	0.000	0.000	0.000	0.000
157	C	163	SER	0	-0.007	-0.005	41.422	0.000	0.000	0.000	0.000	0.000	0.000
158	C	164	VAL	0	-0.012	0.001	40.112	0.000	0.000	0.000	0.000	0.000	0.000
159	C	165	LEU	0	-0.010	0.023	34.453	0.000	0.000	0.000	0.000	0.000	0.000
160	C	166	THR	0	0.057	-0.005	34.874	0.000	0.000	0.000	0.000	0.000	0.000
161	C	167	GLN	0	0.045	0.001	30.107	0.002	0.002	0.000	0.000	0.000	0.000
162	C	168	TYR	0	-0.018	-0.018	29.724	0.001	0.001	0.000	0.000	0.000	0.000
163	C	169	ARG	1	0.865	0.928	30.254	-0.025	-0.025	0.000	0.000	0.000	0.000
164	C	170	ILE	0	0.034	0.009	27.782	0.001	0.001	0.000	0.000	0.000	0.000
165	C	171	LEU	0	0.024	0.003	24.048	0.002	0.002	0.000	0.000	0.000	0.000
166	C	172	LYS	1	0.831	0.917	25.589	-0.030	-0.030	0.000	0.000	0.000	0.000
167	C	173	PHE	0	-0.006	-0.002	27.341	0.000	0.000	0.000	0.000	0.000	0.000
168	C	174	VAL	0	0.067	0.018	22.629	0.000	0.000	0.000	0.000	0.000	0.000
169	C	175	ALA	0	0.000	-0.001	22.463	0.001	0.001	0.000	0.000	0.000	0.000
170	C	176	LEU	0	-0.078	-0.030	23.247	0.000	0.000	0.000	0.000	0.000	0.000
171	C	177	ASN	0	-0.067	-0.031	25.418	-0.004	-0.004	0.000	0.000	0.000	0.000
172	C	178	CYS	0	0.008	0.033	21.568	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	179	ARG	1	0.941	0.991	15.697	-0.023	-0.023	0.000	0.000	0.000	0.000
174	C	180	GLU	-1	-0.825	-0.906	16.677	0.060	0.060	0.000	0.000	0.000	0.000
175	C	181	THR	0	0.018	-0.014	15.906	0.008	0.008	0.000	0.000	0.000	0.000
176	C	182	HIS	0	-0.008	-0.007	13.434	0.001	0.001	0.000	0.000	0.000	0.000
177	C	183	PHE	0	-0.053	-0.046	11.005	0.003	0.003	0.000	0.000	0.000	0.000
178	C	184	LEU	0	0.004	0.010	11.279	0.012	0.012	0.000	0.000	0.000	0.000
179	C	185	LYS	1	0.853	0.937	7.446	-0.048	-0.048	0.000	0.000	0.000	0.000
180	C	186	ILE	0	0.033	0.016	9.441	0.092	0.092	0.000	0.000	0.000	0.000
181	C	187	PRO	0	-0.033	-0.014	9.434	0.005	0.005	0.000	0.000	0.000	0.000
182	C	188	ILE	0	0.021	-0.009	12.565	-0.036	-0.036	0.000	0.000	0.000	0.000
183	C	189	GLY	0	-0.012	-0.001	15.204	-0.015	-0.015	0.000	0.000	0.000	0.000
184	C	190	ASP	-1	-0.877	-0.934	9.663	0.055	0.055	0.000	0.000	0.000	0.000
185	C	191	LEU	0	-0.085	-0.031	13.303	-0.019	-0.019	0.000	0.000	0.000	0.000
186	C	192	ASN	0	0.049	0.030	16.038	0.004	0.004	0.000	0.000	0.000	0.000
187	C	193	ILE	0	-0.032	-0.032	18.851	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	194	ILE	0	-0.051	-0.014	19.121	0.000	0.000	0.000	0.000	0.000	0.000
189	C	195	THR	0	0.017	0.021	22.919	-0.004	-0.004	0.000	0.000	0.000	0.000
190	C	196	GLN	0	0.025	-0.006	23.309	0.004	0.004	0.000	0.000	0.000	0.000
191	C	197	ASP	-1	-0.795	-0.906	27.148	0.019	0.019	0.000	0.000	0.000	0.000
192	C	198	ASN	0	-0.072	-0.034	30.147	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	199	MET	0	-0.105	-0.020	28.445	0.000	0.000	0.000	0.000	0.000	0.000
194	C	200	LYS	1	0.918	0.954	33.393	-0.018	-0.018	0.000	0.000	0.000	0.000
195	C	201	SER	0	0.007	-0.003	35.060	0.001	0.001	0.000	0.000	0.000	0.000
196	C	202	CYS	0	-0.059	-0.013	37.092	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	203	GLN	0	0.067	0.029	39.177	0.001	0.001	0.000	0.000	0.000	0.000
198	C	204	MET	0	0.057	0.033	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	205	THR	0	0.015	0.004	43.013	0.000	0.000	0.000	0.000	0.000	0.000
200	C	206	THR	0	-0.041	-0.030	43.517	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	207	PRO	0	0.053	0.026	46.103	0.000	0.000	0.000	0.000	0.000	0.000
202	C	208	VAL	0	0.010	0.001	46.644	0.001	0.001	0.000	0.000	0.000	0.000
203	C	209	ILE	0	0.030	0.022	46.968	0.001	0.001	0.000	0.000	0.000	0.000
204	C	210	ASP	-1	-0.891	-0.929	46.755	0.012	0.012	0.000	0.000	0.000	0.000
205	C	211	VAL	0	0.000	-0.013	41.381	0.001	0.001	0.000	0.000	0.000	0.000
206	C	212	ILE	0	-0.010	-0.013	42.997	0.001	0.001	0.000	0.000	0.000	0.000
207	C	213	GLN	0	-0.028	-0.026	44.993	0.000	0.000	0.000	0.000	0.000	0.000
208	C	214	MET	0	-0.039	-0.016	40.929	0.000	0.000	0.000	0.000	0.000	0.000
209	C	215	LEU	0	-0.028	0.014	39.398	0.001	0.001	0.000	0.000	0.000	0.000
210	C	216	THR	0	-0.005	-0.015	40.931	0.001	0.001	0.000	0.000	0.000	0.000
211	C	217	GLN	0	-0.013	0.003	42.796	0.001	0.001	0.000	0.000	0.000	0.000
212	C	218	GLY	0	-0.020	-0.015	38.653	0.000	0.000	0.000	0.000	0.000	0.000
213	C	219	ARG	1	0.920	0.970	37.696	-0.017	-0.017	0.000	0.000	0.000	0.000
214	C	220	VAL	0	-0.035	-0.006	34.557	0.001	0.001	0.000	0.000	0.000	0.000
215	C	221	SER	0	-0.017	-0.024	35.177	0.000	0.000	0.000	0.000	0.000	0.000
216	C	222	SER	0	-0.019	-0.020	34.459	0.000	0.000	0.000	0.000	0.000	0.000
217	C	223	VAL	0	-0.004	0.010	36.115	0.001	0.001	0.000	0.000	0.000	0.000
218	C	224	PRO	0	-0.008	0.003	32.831	0.000	0.000	0.000	0.000	0.000	0.000
219	C	225	ILE	0	-0.006	-0.020	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	226	ILE	0	-0.015	-0.010	33.799	0.002	0.002	0.000	0.000	0.000	0.000
221	C	227	ASP	-1	-0.735	-0.865	36.170	0.020	0.020	0.000	0.000	0.000	0.000
222	C	228	GLU	-1	-0.889	-0.948	37.845	0.016	0.016	0.000	0.000	0.000	0.000
223	C	229	ASN	0	-0.096	-0.034	34.675	0.000	0.000	0.000	0.000	0.000	0.000
224	C	230	GLY	0	0.012	-0.002	33.100	0.001	0.001	0.000	0.000	0.000	0.000
225	C	231	TYR	0	-0.053	-0.042	30.538	0.004	0.004	0.000	0.000	0.000	0.000
226	C	232	LEU	0	-0.038	-0.022	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	233	ILE	0	-0.012	0.010	32.727	0.001	0.001	0.000	0.000	0.000	0.000
228	C	234	ASN	0	0.009	-0.012	35.707	0.000	0.000	0.000	0.000	0.000	0.000
229	C	235	VAL	0	-0.010	-0.006	33.140	0.001	0.001	0.000	0.000	0.000	0.000
230	C	236	TYR	0	0.087	0.065	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
231	C	237	GLU	-1	-0.825	-0.900	35.274	0.028	0.028	0.000	0.000	0.000	0.000
232	C	238	ALA	0	0.032	0.001	39.102	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	239	TYR	0	-0.012	-0.012	39.828	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	240	ASP	-1	-0.732	-0.857	40.815	0.019	0.019	0.000	0.000	0.000	0.000
235	C	241	VAL	0	-0.009	-0.002	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	242	LEU	0	-0.021	-0.013	44.287	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	243	GLY	0	0.057	0.019	46.320	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	244	LEU	0	-0.044	-0.006	47.816	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	245	ILE	0	0.047	0.021	49.580	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	246	LYS	1	0.911	0.952	50.898	-0.012	-0.012	0.000	0.000	0.000	0.000
241	C	247	GLY	0	-0.045	-0.033	52.355	0.000	0.000	0.000	0.000	0.000	0.000
242	C	248	GLY	0	-0.035	-0.002	55.698	0.000	0.000	0.000	0.000	0.000	0.000
243	C	249	ILE	0	-0.059	-0.020	53.566	0.000	0.000	0.000	0.000	0.000	0.000
244	C	250	TYR	0	-0.007	-0.028	55.670	0.000	0.000	0.000	0.000	0.000	0.000
245	C	251	ASN	0	-0.003	-0.009	56.311	0.000	0.000	0.000	0.000	0.000	0.000
246	C	252	ASP	-1	-0.764	-0.868	52.067	0.011	0.011	0.000	0.000	0.000	0.000
247	C	253	LEU	0	-0.051	-0.018	51.082	0.001	0.001	0.000	0.000	0.000	0.000
248	C	254	SER	0	-0.038	-0.033	52.740	0.000	0.000	0.000	0.000	0.000	0.000
249	C	255	LEU	0	-0.006	0.022	50.751	0.000	0.000	0.000	0.000	0.000	0.000
250	C	256	SER	0	-0.019	-0.038	47.438	0.001	0.001	0.000	0.000	0.000	0.000
251	C	257	VAL	0	0.000	-0.026	42.585	0.000	0.000	0.000	0.000	0.000	0.000
252	C	258	GLY	0	0.027	0.005	44.087	0.001	0.001	0.000	0.000	0.000	0.000
253	C	259	GLU	-1	-0.848	-0.885	45.093	0.011	0.011	0.000	0.000	0.000	0.000
254	C	260	ALA	0	-0.016	-0.006	46.739	0.000	0.000	0.000	0.000	0.000	0.000
255	C	261	LEU	0	-0.038	-0.020	40.422	0.000	0.000	0.000	0.000	0.000	0.000
256	C	262	MET	0	-0.048	-0.015	44.289	0.000	0.000	0.000	0.000	0.000	0.000
257	C	263	ARG	1	0.792	0.885	46.743	-0.013	-0.013	0.000	0.000	0.000	0.000
258	C	264	ARG	1	0.729	0.862	38.124	-0.021	-0.021	0.000	0.000	0.000	0.000
259	C	265	SER	0	-0.019	-0.032	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	266	ASP	-1	-0.872	-0.941	42.369	0.015	0.015	0.000	0.000	0.000	0.000
261	C	267	ASP	-1	-0.968	-0.955	40.647	0.018	0.018	0.000	0.000	0.000	0.000
262	C	268	PHE	0	-0.047	-0.029	35.880	0.001	0.001	0.000	0.000	0.000	0.000
263	C	269	GLU	-1	-0.741	-0.842	32.545	0.029	0.029	0.000	0.000	0.000	0.000
264	C	270	GLY	0	0.024	0.017	33.548	0.001	0.001	0.000	0.000	0.000	0.000
265	C	271	VAL	0	-0.038	-0.016	30.913	0.001	0.001	0.000	0.000	0.000	0.000
266	C	272	TYR	0	-0.022	-0.032	26.953	0.003	0.003	0.000	0.000	0.000	0.000
267	C	273	THR	0	0.003	-0.005	26.168	0.000	0.000	0.000	0.000	0.000	0.000
268	C	274	CYS	0	-0.084	-0.035	20.664	0.002	0.002	0.000	0.000	0.000	0.000
269	C	275	THR	0	0.069	0.034	18.436	0.001	0.001	0.000	0.000	0.000	0.000
270	C	276	LYS	1	0.936	0.941	16.981	-0.049	-0.049	0.000	0.000	0.000	0.000
271	C	277	ASN	0	0.029	0.018	13.939	0.033	0.033	0.000	0.000	0.000	0.000
272	C	278	ASP	-1	-0.842	-0.889	13.838	0.168	0.168	0.000	0.000	0.000	0.000
273	C	279	LYS	1	0.895	0.945	9.725	-0.384	-0.384	0.000	0.000	0.000	0.000
274	C	280	LEU	0	0.067	0.024	14.680	-0.016	-0.016	0.000	0.000	0.000	0.000
275	C	281	SER	0	-0.046	-0.017	13.491	-0.007	-0.007	0.000	0.000	0.000	0.000
276	C	282	THR	0	-0.003	-0.007	16.024	-0.012	-0.012	0.000	0.000	0.000	0.000
277	C	283	ILE	0	0.004	0.014	17.945	-0.012	-0.012	0.000	0.000	0.000	0.000
278	C	284	MET	0	0.031	0.001	18.914	-0.009	-0.009	0.000	0.000	0.000	0.000
279	C	285	ASP	-1	-0.789	-0.864	20.004	0.043	0.043	0.000	0.000	0.000	0.000
280	C	286	ASN	0	0.027	0.003	21.881	-0.010	-0.010	0.000	0.000	0.000	0.000
281	C	287	ILE	0	0.018	0.026	23.883	-0.005	-0.005	0.000	0.000	0.000	0.000
282	C	288	ARG	1	0.796	0.882	21.360	-0.047	-0.047	0.000	0.000	0.000	0.000
283	C	289	LYS	1	0.800	0.887	22.750	-0.054	-0.054	0.000	0.000	0.000	0.000
284	C	290	ALA	0	0.043	0.045	27.996	-0.003	-0.003	0.000	0.000	0.000	0.000
285	C	291	ARG	1	0.837	0.925	29.930	-0.022	-0.022	0.000	0.000	0.000	0.000
286	C	292	VAL	0	0.016	0.028	26.920	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	293	HIS	0	-0.010	-0.044	29.531	0.000	0.000	0.000	0.000	0.000	0.000
288	C	294	ARG	1	0.739	0.843	27.847	-0.031	-0.031	0.000	0.000	0.000	0.000
289	C	295	PHE	0	-0.001	0.009	24.204	0.000	0.000	0.000	0.000	0.000	0.000
290	C	296	PHE	0	0.041	0.006	25.986	0.000	0.000	0.000	0.000	0.000	0.000
291	C	297	VAL	0	-0.025	-0.013	21.646	0.003	0.003	0.000	0.000	0.000	0.000
292	C	298	VAL	0	0.027	0.006	23.970	-0.006	-0.006	0.000	0.000	0.000	0.000
293	C	299	ASP	-1	-0.772	-0.888	22.854	0.049	0.049	0.000	0.000	0.000	0.000
294	C	300	ASP	-1	-0.944	-0.972	20.061	0.079	0.079	0.000	0.000	0.000	0.000
295	C	301	VAL	0	-0.065	-0.024	23.157	-0.002	-0.002	0.000	0.000	0.000	0.000
296	C	302	GLY	0	0.018	0.016	26.363	-0.004	-0.004	0.000	0.000	0.000	0.000
297	C	303	ARG	1	0.803	0.890	27.121	-0.035	-0.035	0.000	0.000	0.000	0.000
298	C	304	LEU	0	-0.007	-0.004	27.323	0.004	0.004	0.000	0.000	0.000	0.000
299	C	305	VAL	0	-0.055	-0.024	23.048	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	306	GLY	0	0.016	-0.012	25.388	-0.002	-0.002	0.000	0.000	0.000	0.000
301	C	307	VAL	0	-0.041	-0.010	26.269	0.001	0.001	0.000	0.000	0.000	0.000
302	C	308	LEU	0	-0.003	0.013	21.043	0.000	0.000	0.000	0.000	0.000	0.000
303	C	309	THR	0	-0.024	-0.038	25.075	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	310	LEU	0	0.002	0.008	26.202	0.003	0.003	0.000	0.000	0.000	0.000
305	C	311	SER	0	0.062	0.018	27.034	0.001	0.001	0.000	0.000	0.000	0.000
306	C	312	ASP	-1	-0.788	-0.860	24.473	0.038	0.038	0.000	0.000	0.000	0.000
307	C	313	ILE	0	0.021	0.010	21.532	0.002	0.002	0.000	0.000	0.000	0.000
308	C	314	LEU	0	0.008	-0.002	22.831	0.002	0.002	0.000	0.000	0.000	0.000
309	C	315	LYS	1	0.920	0.954	24.906	-0.035	-0.035	0.000	0.000	0.000	0.000
310	C	316	TYR	0	0.020	0.027	15.387	0.006	0.006	0.000	0.000	0.000	0.000
311	C	317	ILE	0	-0.033	-0.029	19.553	0.003	0.003	0.000	0.000	0.000	0.000
312	C	318	LEU	0	-0.009	-0.012	21.907	0.002	0.002	0.000	0.000	0.000	0.000
313	C	319	LEU	0	-0.012	-0.009	24.149	0.002	0.002	0.000	0.000	0.000	0.000
314	C	320	GLY	0	-0.021	0.011	19.882	0.002	0.002	0.000	0.000	0.000	0.000
315	C	321	SER	0	-0.047	-0.033	17.993	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:SER)