FMO DATABASE

FMODB ID: 6G6NZ

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	OptHSide
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	-4693876.636627
FMO2-HF: Nuclear repulsion	4569435.492816
FMO2-HF: Total energy	-124441.143811
FMO2-MP2: Total energy	-124805.280353

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.
-3.999	0.211	1.285	-2.066	-3.429	0.01

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 : 0.014 / q_NPA : -0.007

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	-0.787	-0.898	3.516	-0.302	1.154	-0.001	-0.563	-0.892	0.002
4	C	10	LYS	1	0.829	0.925	2.771	-1.911	0.182	1.272	-1.296	-2.069	0.008
5	C	11	VAL	0	-0.035	-0.030	3.272	-1.212	-0.551	0.014	-0.207	-0.468	0.000
6	C	12	SER	0	0.032	0.000	5.562	0.058	0.058	0.000	0.000	0.000	0.000
7	C	13	ILE	0	-0.009	-0.001	7.478	-0.055	-0.055	0.000	0.000	0.000	0.000
8	C	14	GLU	-1	-0.852	-0.913	7.639	-0.128	-0.128	0.000	0.000	0.000	0.000
9	C	15	GLN	0	0.041	0.021	9.755	-0.012	-0.012	0.000	0.000	0.000	0.000
10	C	16	GLN	0	0.030	0.004	11.640	-0.038	-0.038	0.000	0.000	0.000	0.000
11	C	17	LEU	0	0.011	0.018	12.323	-0.023	-0.023	0.000	0.000	0.000	0.000
12	C	18	ALA	0	-0.005	-0.003	13.928	-0.024	-0.024	0.000	0.000	0.000	0.000
13	C	19	VAL	0	0.018	-0.005	15.623	-0.015	-0.015	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-0.925	-0.967	17.694	0.123	0.123	0.000	0.000	0.000	0.000
15	C	21	SER	0	-0.092	-0.055	18.758	-0.013	-0.013	0.000	0.000	0.000	0.000
16	C	22	ILE	0	0.041	0.012	18.841	-0.010	-0.010	0.000	0.000	0.000	0.000
17	C	23	ARG	1	0.871	0.940	19.221	-0.111	-0.111	0.000	0.000	0.000	0.000
18	C	24	LYS	1	0.923	0.967	22.679	-0.087	-0.087	0.000	0.000	0.000	0.000
19	C	25	PHE	0	-0.004	0.006	24.592	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	26	LEU	0	0.035	0.015	25.543	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	27	ASN	0	-0.044	-0.031	27.094	-0.006	-0.006	0.000	0.000	0.000	0.000
22	C	28	SER	0	-0.085	-0.034	29.259	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	29	LYS	1	0.874	0.942	30.805	-0.037	-0.037	0.000	0.000	0.000	0.000
24	C	30	THR	0	0.003	-0.004	32.766	0.001	0.001	0.000	0.000	0.000	0.000
25	C	31	SER	0	0.020	-0.016	35.349	0.001	0.001	0.000	0.000	0.000	0.000
26	C	32	TYR	0	0.010	0.015	36.521	0.000	0.000	0.000	0.000	0.000	0.000
27	C	33	ASP	-1	-0.797	-0.865	35.091	0.031	0.031	0.000	0.000	0.000	0.000
28	C	34	VAL	0	-0.054	-0.021	32.053	0.000	0.000	0.000	0.000	0.000	0.000
29	C	35	LEU	0	-0.059	-0.008	35.171	0.001	0.001	0.000	0.000	0.000	0.000
30	C	36	PRO	0	-0.047	-0.026	38.430	0.000	0.000	0.000	0.000	0.000	0.000
31	C	37	VAL	0	0.029	0.012	39.810	0.000	0.000	0.000	0.000	0.000	0.000
32	C	38	SER	0	0.010	-0.003	42.642	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	39	TYR	0	-0.076	-0.056	42.284	0.001	0.001	0.000	0.000	0.000	0.000
34	C	40	ARG	1	0.969	0.982	44.395	-0.021	-0.021	0.000	0.000	0.000	0.000
35	C	41	LEU	0	0.024	0.016	44.885	0.001	0.001	0.000	0.000	0.000	0.000
36	C	42	ILE	0	-0.015	-0.002	47.095	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	43	VAL	0	0.011	0.007	48.664	0.001	0.001	0.000	0.000	0.000	0.000
38	C	44	LEU	0	-0.026	-0.014	50.465	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	45	ASP	-1	-0.763	-0.839	53.405	0.015	0.015	0.000	0.000	0.000	0.000
40	C	46	THR	0	0.045	0.006	56.103	0.000	0.000	0.000	0.000	0.000	0.000
41	C	47	SER	0	-0.021	-0.034	57.041	0.000	0.000	0.000	0.000	0.000	0.000
42	C	48	LEU	0	-0.054	-0.022	54.886	0.000	0.000	0.000	0.000	0.000	0.000
43	C	49	LEU	0	0.021	-0.002	57.958	0.000	0.000	0.000	0.000	0.000	0.000
44	C	50	VAL	0	0.101	0.076	53.217	0.000	0.000	0.000	0.000	0.000	0.000
45	C	51	LYS	1	0.860	0.921	54.050	-0.013	-0.013	0.000	0.000	0.000	0.000
46	C	52	LYS	1	0.926	0.941	55.193	-0.014	-0.014	0.000	0.000	0.000	0.000
47	C	53	SER	0	-0.047	-0.038	52.411	0.000	0.000	0.000	0.000	0.000	0.000
48	C	54	LEU	0	0.031	0.029	48.930	0.001	0.001	0.000	0.000	0.000	0.000
49	C	55	ASN	0	-0.045	-0.029	50.378	0.000	0.000	0.000	0.000	0.000	0.000
50	C	56	VAL	0	0.042	0.024	50.850	0.000	0.000	0.000	0.000	0.000	0.000
51	C	57	LEU	0	0.002	0.022	46.074	0.000	0.000	0.000	0.000	0.000	0.000
52	C	58	LEU	0	0.057	0.018	45.913	0.000	0.000	0.000	0.000	0.000	0.000
53	C	59	GLN	0	-0.057	-0.019	47.444	0.000	0.000	0.000	0.000	0.000	0.000
54	C	60	ASN	0	-0.110	-0.064	47.492	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	61	SER	0	-0.015	-0.003	42.171	0.001	0.001	0.000	0.000	0.000	0.000
56	C	62	ILE	0	-0.071	-0.016	42.447	0.001	0.001	0.000	0.000	0.000	0.000
57	C	63	VAL	0	0.019	-0.012	39.446	0.000	0.000	0.000	0.000	0.000	0.000
58	C	64	SER	0	-0.005	0.000	42.109	0.001	0.001	0.000	0.000	0.000	0.000
59	C	65	ALA	0	-0.021	-0.011	44.117	0.000	0.000	0.000	0.000	0.000	0.000
60	C	66	PRO	0	0.000	0.011	45.805	0.000	0.000	0.000	0.000	0.000	0.000
61	C	67	LEU	0	0.040	0.024	48.108	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	68	TRP	0	-0.006	0.016	51.648	0.000	0.000	0.000	0.000	0.000	0.000
63	C	69	ASP	-1	-0.797	-0.879	54.511	0.015	0.015	0.000	0.000	0.000	0.000
64	C	70	SER	0	0.003	-0.017	57.570	0.000	0.000	0.000	0.000	0.000	0.000
65	C	71	LYS	1	0.747	0.877	60.536	-0.015	-0.015	0.000	0.000	0.000	0.000
66	C	72	THR	0	-0.049	-0.058	58.939	0.000	0.000	0.000	0.000	0.000	0.000
67	C	73	SER	0	-0.011	0.004	58.793	0.000	0.000	0.000	0.000	0.000	0.000
68	C	74	ARG	1	0.852	0.932	54.859	-0.017	-0.017	0.000	0.000	0.000	0.000
69	C	75	PHE	0	-0.027	-0.010	46.412	0.000	0.000	0.000	0.000	0.000	0.000
70	C	76	ALA	0	0.001	-0.025	52.293	0.000	0.000	0.000	0.000	0.000	0.000
71	C	77	GLY	0	0.038	0.025	48.351	0.000	0.000	0.000	0.000	0.000	0.000
72	C	78	LEU	0	-0.058	-0.053	42.436	0.000	0.000	0.000	0.000	0.000	0.000
73	C	79	LEU	0	0.025	0.053	46.553	0.000	0.000	0.000	0.000	0.000	0.000
74	C	80	THR	0	-0.079	-0.087	42.579	0.002	0.002	0.000	0.000	0.000	0.000
75	C	81	THR	0	0.025	0.000	42.397	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	82	THR	0	-0.012	-0.007	43.159	0.000	0.000	0.000	0.000	0.000	0.000
77	C	83	ASP	-1	-0.747	-0.848	44.970	0.024	0.024	0.000	0.000	0.000	0.000
78	C	84	PHE	0	0.020	-0.010	47.322	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	85	ILE	0	0.007	0.008	43.687	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	86	ASN	0	0.011	0.005	48.015	0.000	0.000	0.000	0.000	0.000	0.000
81	C	87	VAL	0	0.006	0.000	50.250	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	88	ILE	0	-0.002	0.003	49.302	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	89	GLN	0	0.064	0.033	48.296	0.000	0.000	0.000	0.000	0.000	0.000
84	C	90	TYR	0	0.043	0.043	52.498	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	91	TYR	0	0.042	0.007	55.710	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	92	PHE	0	-0.013	-0.001	52.894	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	93	SER	0	-0.026	-0.016	55.651	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	94	ASN	0	-0.061	-0.018	57.474	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	95	PRO	0	0.069	0.034	60.211	0.000	0.000	0.000	0.000	0.000	0.000
90	C	96	ASP	-1	-0.917	-0.960	62.127	0.012	0.012	0.000	0.000	0.000	0.000
91	C	97	LYS	1	0.847	0.920	62.352	-0.014	-0.014	0.000	0.000	0.000	0.000
92	C	98	PHE	0	0.039	0.026	60.571	0.000	0.000	0.000	0.000	0.000	0.000
93	C	99	GLU	-1	-0.797	-0.891	62.412	0.012	0.012	0.000	0.000	0.000	0.000
94	C	100	LEU	0	-0.052	-0.022	61.588	0.000	0.000	0.000	0.000	0.000	0.000
95	C	101	VAL	0	0.011	-0.015	57.386	0.000	0.000	0.000	0.000	0.000	0.000
96	C	102	ASP	-1	-0.869	-0.911	59.219	0.014	0.014	0.000	0.000	0.000	0.000
97	C	103	LYS	1	0.825	0.888	61.389	-0.012	-0.012	0.000	0.000	0.000	0.000
98	C	104	LEU	0	-0.004	0.029	56.230	0.000	0.000	0.000	0.000	0.000	0.000
99	C	105	GLN	0	-0.050	-0.041	58.796	0.000	0.000	0.000	0.000	0.000	0.000
100	C	106	LEU	0	-0.013	-0.019	52.576	0.000	0.000	0.000	0.000	0.000	0.000
101	C	107	ASP	-1	-0.811	-0.900	55.387	0.016	0.016	0.000	0.000	0.000	0.000
102	C	108	GLY	0	-0.021	-0.002	57.641	0.000	0.000	0.000	0.000	0.000	0.000
103	C	109	LEU	0	-0.017	-0.004	51.500	0.000	0.000	0.000	0.000	0.000	0.000
104	C	110	LYS	1	0.981	0.988	53.046	-0.019	-0.019	0.000	0.000	0.000	0.000
105	C	111	ASP	-1	-0.951	-0.972	54.421	0.016	0.016	0.000	0.000	0.000	0.000
106	C	112	ILE	0	-0.008	-0.016	54.440	0.000	0.000	0.000	0.000	0.000	0.000
107	C	113	GLU	-1	-0.898	-0.934	48.470	0.023	0.023	0.000	0.000	0.000	0.000
108	C	114	ARG	1	0.791	0.862	52.896	-0.018	-0.018	0.000	0.000	0.000	0.000
109	C	115	ALA	0	-0.047	-0.028	54.417	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	116	LEU	0	-0.055	-0.037	55.088	0.000	0.000	0.000	0.000	0.000	0.000
111	C	117	GLY	0	-0.008	0.001	52.093	0.000	0.000	0.000	0.000	0.000	0.000
112	C	118	VAL	0	-0.042	-0.022	46.979	0.000	0.000	0.000	0.000	0.000	0.000
113	C	119	ASP	-1	-0.763	-0.835	49.236	0.021	0.021	0.000	0.000	0.000	0.000
114	C	120	GLN	0	-0.070	-0.032	43.943	0.001	0.001	0.000	0.000	0.000	0.000
115	C	121	LEU	0	-0.037	-0.011	47.162	0.000	0.000	0.000	0.000	0.000	0.000
116	C	122	ASP	-1	-0.906	-0.966	42.610	0.029	0.029	0.000	0.000	0.000	0.000
117	C	123	THR	0	-0.104	-0.048	44.690	0.000	0.000	0.000	0.000	0.000	0.000
118	C	124	ALA	0	0.036	0.029	40.662	0.000	0.000	0.000	0.000	0.000	0.000
119	C	125	SER	0	0.011	-0.009	42.303	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	126	ILE	0	-0.059	-0.013	37.517	0.001	0.001	0.000	0.000	0.000	0.000
121	C	127	HIS	0	0.058	0.045	41.616	0.001	0.001	0.000	0.000	0.000	0.000
122	C	128	PRO	0	0.025	-0.011	40.554	0.002	0.002	0.000	0.000	0.000	0.000
123	C	129	SER	0	0.022	0.006	39.565	0.001	0.001	0.000	0.000	0.000	0.000
124	C	130	ARG	1	0.900	0.964	37.692	-0.032	-0.032	0.000	0.000	0.000	0.000
125	C	131	PRO	0	0.019	0.007	32.869	0.000	0.000	0.000	0.000	0.000	0.000
126	C	132	LEU	0	0.068	0.010	30.288	0.001	0.001	0.000	0.000	0.000	0.000
127	C	133	PHE	0	0.004	0.001	25.860	0.002	0.002	0.000	0.000	0.000	0.000
128	C	134	GLU	-1	-0.843	-0.931	30.527	0.040	0.040	0.000	0.000	0.000	0.000
129	C	135	ALA	0	-0.005	-0.001	33.817	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	136	CYS	0	-0.058	-0.047	29.689	0.000	0.000	0.000	0.000	0.000	0.000
131	C	137	LEU	0	-0.004	0.004	29.638	0.001	0.001	0.000	0.000	0.000	0.000
132	C	138	LYS	1	0.906	0.952	32.580	-0.039	-0.039	0.000	0.000	0.000	0.000
133	C	139	MET	0	-0.047	-0.002	32.273	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	140	LEU	0	-0.116	-0.059	28.235	0.001	0.001	0.000	0.000	0.000	0.000
135	C	141	GLU	-1	-0.903	-0.915	32.695	0.041	0.041	0.000	0.000	0.000	0.000
136	C	142	SER	0	0.048	0.025	35.984	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	143	ARG	1	0.950	0.989	31.779	-0.045	-0.045	0.000	0.000	0.000	0.000
138	C	144	SER	0	0.030	-0.005	36.360	0.001	0.001	0.000	0.000	0.000	0.000
139	C	145	GLY	0	-0.057	-0.034	34.242	0.000	0.000	0.000	0.000	0.000	0.000
140	C	146	ARG	1	0.857	0.885	34.937	-0.033	-0.033	0.000	0.000	0.000	0.000
141	C	147	ILE	0	-0.005	0.000	36.789	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	148	PRO	0	0.010	0.021	39.149	0.000	0.000	0.000	0.000	0.000	0.000
143	C	149	LEU	0	-0.033	-0.033	38.390	0.000	0.000	0.000	0.000	0.000	0.000
144	C	150	ILE	0	-0.006	-0.023	42.446	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	151	ASP	-1	-0.833	-0.930	45.825	0.023	0.023	0.000	0.000	0.000	0.000
146	C	152	GLN	0	-0.105	-0.041	47.907	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	153	ASP	-1	-0.857	-0.946	50.737	0.017	0.017	0.000	0.000	0.000	0.000
148	C	154	GLU	-1	-0.890	-0.953	52.438	0.017	0.017	0.000	0.000	0.000	0.000
149	C	155	GLU	-1	-0.917	-0.932	55.590	0.013	0.013	0.000	0.000	0.000	0.000
150	C	156	THR	0	-0.038	-0.018	54.766	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	157	HIS	0	-0.030	-0.003	54.825	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	158	ARG	1	0.770	0.862	54.879	-0.016	-0.016	0.000	0.000	0.000	0.000
153	C	159	GLU	-1	-0.793	-0.897	50.708	0.020	0.020	0.000	0.000	0.000	0.000
154	C	160	ILE	0	0.056	0.034	49.364	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	161	VAL	0	-0.046	-0.022	45.789	0.001	0.001	0.000	0.000	0.000	0.000
156	C	162	VAL	0	0.058	0.039	43.560	0.000	0.000	0.000	0.000	0.000	0.000
157	C	163	SER	0	0.031	0.012	40.915	0.000	0.000	0.000	0.000	0.000	0.000
158	C	164	VAL	0	-0.016	0.019	39.903	0.000	0.000	0.000	0.000	0.000	0.000
159	C	165	LEU	0	-0.038	-0.004	34.221	0.001	0.001	0.000	0.000	0.000	0.000
160	C	166	THR	0	0.047	0.016	34.741	0.001	0.001	0.000	0.000	0.000	0.000
161	C	167	GLN	0	0.082	0.023	30.267	0.001	0.001	0.000	0.000	0.000	0.000
162	C	168	TYR	0	-0.023	-0.011	29.458	0.001	0.001	0.000	0.000	0.000	0.000
163	C	169	ARG	1	0.912	0.968	29.958	-0.034	-0.034	0.000	0.000	0.000	0.000
164	C	170	ILE	0	0.034	0.012	27.809	0.000	0.000	0.000	0.000	0.000	0.000
165	C	171	LEU	0	0.016	-0.003	24.044	0.002	0.002	0.000	0.000	0.000	0.000
166	C	172	LYS	1	0.848	0.936	25.482	-0.043	-0.043	0.000	0.000	0.000	0.000
167	C	173	PHE	0	-0.014	-0.002	27.442	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	174	VAL	0	0.078	0.021	22.041	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	175	ALA	0	0.001	0.012	21.999	0.002	0.002	0.000	0.000	0.000	0.000
170	C	176	LEU	0	-0.081	-0.037	22.938	0.000	0.000	0.000	0.000	0.000	0.000
171	C	177	ASN	0	-0.059	-0.034	25.304	-0.007	-0.007	0.000	0.000	0.000	0.000
172	C	178	CYS	0	-0.012	0.027	21.377	-0.003	-0.003	0.000	0.000	0.000	0.000
173	C	179	ARG	1	0.982	0.999	15.285	-0.034	-0.034	0.000	0.000	0.000	0.000
174	C	180	GLU	-1	-0.852	-0.906	16.173	0.081	0.081	0.000	0.000	0.000	0.000
175	C	181	THR	0	0.033	-0.001	15.784	0.016	0.016	0.000	0.000	0.000	0.000
176	C	182	HIS	0	-0.030	-0.025	12.861	0.007	0.007	0.000	0.000	0.000	0.000
177	C	183	PHE	0	-0.079	-0.065	10.681	0.021	0.021	0.000	0.000	0.000	0.000
178	C	184	LEU	0	0.035	0.037	11.465	0.018	0.018	0.000	0.000	0.000	0.000
179	C	185	LYS	1	0.859	0.927	7.278	-0.223	-0.223	0.000	0.000	0.000	0.000
180	C	186	ILE	0	0.030	0.024	9.257	0.119	0.119	0.000	0.000	0.000	0.000
181	C	187	PRO	0	-0.038	-0.008	9.344	-0.021	-0.021	0.000	0.000	0.000	0.000
182	C	188	ILE	0	0.050	0.004	12.490	-0.038	-0.038	0.000	0.000	0.000	0.000
183	C	189	GLY	0	-0.012	-0.002	15.354	-0.021	-0.021	0.000	0.000	0.000	0.000
184	C	190	ASP	-1	-0.920	-0.960	10.487	0.178	0.178	0.000	0.000	0.000	0.000
185	C	191	LEU	0	-0.087	-0.021	13.768	-0.017	-0.017	0.000	0.000	0.000	0.000
186	C	192	ASN	0	0.020	0.025	16.324	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	193	ILE	0	-0.059	-0.066	18.857	-0.006	-0.006	0.000	0.000	0.000	0.000
188	C	194	ILE	0	-0.062	-0.021	19.273	-0.005	-0.005	0.000	0.000	0.000	0.000
189	C	195	THR	0	0.015	0.023	22.965	-0.005	-0.005	0.000	0.000	0.000	0.000
190	C	196	GLN	0	0.016	-0.026	22.767	0.003	0.003	0.000	0.000	0.000	0.000
191	C	197	ASP	-1	-0.803	-0.913	27.419	0.035	0.035	0.000	0.000	0.000	0.000
192	C	198	ASN	0	-0.078	-0.026	30.545	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	199	MET	0	-0.078	-0.003	28.540	0.000	0.000	0.000	0.000	0.000	0.000
194	C	200	LYS	1	0.909	0.950	33.705	-0.029	-0.029	0.000	0.000	0.000	0.000
195	C	201	SER	0	0.028	0.017	35.258	0.001	0.001	0.000	0.000	0.000	0.000
196	C	202	CYS	0	-0.058	-0.015	37.287	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	203	GLN	0	0.067	0.036	39.312	0.001	0.001	0.000	0.000	0.000	0.000
198	C	204	MET	0	0.065	0.040	39.553	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	205	THR	0	0.046	0.017	43.438	0.000	0.000	0.000	0.000	0.000	0.000
200	C	206	THR	0	-0.039	-0.023	43.868	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	207	PRO	0	0.061	0.032	46.279	0.001	0.001	0.000	0.000	0.000	0.000
202	C	208	VAL	0	0.039	0.021	46.596	0.001	0.001	0.000	0.000	0.000	0.000
203	C	209	ILE	0	0.021	0.024	47.079	0.001	0.001	0.000	0.000	0.000	0.000
204	C	210	ASP	-1	-0.879	-0.935	47.011	0.020	0.020	0.000	0.000	0.000	0.000
205	C	211	VAL	0	-0.013	-0.009	41.707	0.001	0.001	0.000	0.000	0.000	0.000
206	C	212	ILE	0	-0.017	-0.020	43.427	0.001	0.001	0.000	0.000	0.000	0.000
207	C	213	GLN	0	-0.039	-0.030	45.189	0.000	0.000	0.000	0.000	0.000	0.000
208	C	214	MET	0	-0.068	-0.033	41.151	0.001	0.001	0.000	0.000	0.000	0.000
209	C	215	LEU	0	-0.042	-0.003	39.560	0.001	0.001	0.000	0.000	0.000	0.000
210	C	216	THR	0	-0.005	-0.028	41.419	0.001	0.001	0.000	0.000	0.000	0.000
211	C	217	GLN	0	0.061	0.040	42.703	0.002	0.002	0.000	0.000	0.000	0.000
212	C	218	GLY	0	-0.053	-0.019	39.206	0.000	0.000	0.000	0.000	0.000	0.000
213	C	219	ARG	1	0.933	0.981	38.141	-0.027	-0.027	0.000	0.000	0.000	0.000
214	C	220	VAL	0	-0.043	-0.017	34.626	0.003	0.003	0.000	0.000	0.000	0.000
215	C	221	SER	0	0.003	-0.009	35.307	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	222	SER	0	-0.025	-0.014	34.299	0.000	0.000	0.000	0.000	0.000	0.000
217	C	223	VAL	0	-0.003	0.003	35.979	0.001	0.001	0.000	0.000	0.000	0.000
218	C	224	PRO	0	-0.005	0.004	32.888	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	225	ILE	0	-0.004	-0.013	35.372	-0.002	-0.002	0.000	0.000	0.000	0.000
220	C	226	ILE	0	-0.005	-0.010	33.621	0.002	0.002	0.000	0.000	0.000	0.000
221	C	227	ASP	-1	-0.774	-0.895	36.203	0.030	0.030	0.000	0.000	0.000	0.000
222	C	228	GLU	-1	-0.898	-0.969	37.671	0.024	0.024	0.000	0.000	0.000	0.000
223	C	229	ASN	0	-0.130	-0.032	34.839	0.000	0.000	0.000	0.000	0.000	0.000
224	C	230	GLY	0	0.073	0.018	32.964	0.000	0.000	0.000	0.000	0.000	0.000
225	C	231	TYR	0	-0.076	-0.050	30.691	0.004	0.004	0.000	0.000	0.000	0.000
226	C	232	LEU	0	-0.055	-0.018	30.124	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	233	ILE	0	-0.018	-0.004	32.790	0.001	0.001	0.000	0.000	0.000	0.000
228	C	234	ASN	0	0.026	0.005	35.508	0.001	0.001	0.000	0.000	0.000	0.000
229	C	235	VAL	0	-0.031	-0.020	33.214	0.001	0.001	0.000	0.000	0.000	0.000
230	C	236	TYR	0	0.080	0.052	36.656	-0.001	-0.001	0.000	0.000	0.000	0.000
231	C	237	GLU	-1	-0.834	-0.914	35.209	0.043	0.043	0.000	0.000	0.000	0.000
232	C	238	ALA	0	0.038	-0.003	38.785	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	239	TYR	0	-0.015	-0.009	39.657	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	240	ASP	-1	-0.770	-0.878	40.691	0.030	0.030	0.000	0.000	0.000	0.000
235	C	241	VAL	0	-0.024	-0.017	43.169	-0.002	-0.002	0.000	0.000	0.000	0.000
236	C	242	LEU	0	-0.006	-0.004	44.407	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	243	GLY	0	0.046	0.016	46.382	-0.001	-0.001	0.000	0.000	0.000	0.000
238	C	244	LEU	0	-0.023	-0.004	47.782	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	245	ILE	0	0.011	-0.008	49.497	-0.001	-0.001	0.000	0.000	0.000	0.000
240	C	246	LYS	1	0.892	0.951	51.146	-0.017	-0.017	0.000	0.000	0.000	0.000
241	C	247	GLY	0	-0.035	-0.026	52.549	0.000	0.000	0.000	0.000	0.000	0.000
242	C	248	GLY	0	-0.012	0.004	55.339	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	249	ILE	0	-0.048	-0.024	53.220	0.000	0.000	0.000	0.000	0.000	0.000
244	C	250	TYR	0	-0.006	-0.010	55.688	0.000	0.000	0.000	0.000	0.000	0.000
245	C	251	ASN	0	-0.001	-0.007	56.248	0.000	0.000	0.000	0.000	0.000	0.000
246	C	252	ASP	-1	-0.768	-0.887	51.967	0.017	0.017	0.000	0.000	0.000	0.000
247	C	253	LEU	0	-0.057	-0.018	51.320	0.001	0.001	0.000	0.000	0.000	0.000
248	C	254	SER	0	-0.045	-0.033	53.201	0.000	0.000	0.000	0.000	0.000	0.000
249	C	255	LEU	0	-0.004	0.027	51.024	0.000	0.000	0.000	0.000	0.000	0.000
250	C	256	SER	0	-0.005	-0.033	47.833	0.001	0.001	0.000	0.000	0.000	0.000
251	C	257	VAL	0	-0.004	-0.028	42.763	0.000	0.000	0.000	0.000	0.000	0.000
252	C	258	GLY	0	0.003	-0.005	44.186	0.001	0.001	0.000	0.000	0.000	0.000
253	C	259	GLU	-1	-0.840	-0.884	45.198	0.018	0.018	0.000	0.000	0.000	0.000
254	C	260	ALA	0	-0.006	-0.002	46.632	0.000	0.000	0.000	0.000	0.000	0.000
255	C	261	LEU	0	-0.050	-0.039	40.550	0.000	0.000	0.000	0.000	0.000	0.000
256	C	262	MET	0	-0.052	-0.017	44.189	0.000	0.000	0.000	0.000	0.000	0.000
257	C	263	ARG	1	0.811	0.910	46.559	-0.019	-0.019	0.000	0.000	0.000	0.000
258	C	264	ARG	1	0.719	0.860	38.349	-0.032	-0.032	0.000	0.000	0.000	0.000
259	C	265	SER	0	-0.021	-0.043	43.243	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	266	ASP	-1	-0.870	-0.935	42.541	0.021	0.021	0.000	0.000	0.000	0.000
261	C	267	ASP	-1	-0.966	-0.948	40.933	0.026	0.026	0.000	0.000	0.000	0.000
262	C	268	PHE	0	-0.045	-0.018	36.109	0.002	0.002	0.000	0.000	0.000	0.000
263	C	269	GLU	-1	-0.781	-0.897	32.439	0.043	0.043	0.000	0.000	0.000	0.000
264	C	270	GLY	0	0.020	0.015	34.093	0.001	0.001	0.000	0.000	0.000	0.000
265	C	271	VAL	0	-0.048	-0.026	30.841	0.002	0.002	0.000	0.000	0.000	0.000
266	C	272	TYR	0	-0.014	-0.011	26.722	0.003	0.003	0.000	0.000	0.000	0.000
267	C	273	THR	0	-0.003	-0.011	26.140	0.000	0.000	0.000	0.000	0.000	0.000
268	C	274	CYS	0	-0.067	-0.027	20.718	0.003	0.003	0.000	0.000	0.000	0.000
269	C	275	THR	0	0.035	0.016	18.608	-0.002	-0.002	0.000	0.000	0.000	0.000
270	C	276	LYS	1	0.949	0.955	17.216	-0.073	-0.073	0.000	0.000	0.000	0.000
271	C	277	ASN	0	0.010	0.008	13.789	0.042	0.042	0.000	0.000	0.000	0.000
272	C	278	ASP	-1	-0.839	-0.900	14.183	0.220	0.220	0.000	0.000	0.000	0.000
273	C	279	LYS	1	0.912	0.960	9.939	-0.495	-0.495	0.000	0.000	0.000	0.000
274	C	280	LEU	0	0.077	0.027	14.601	-0.025	-0.025	0.000	0.000	0.000	0.000
275	C	281	SER	0	-0.033	-0.008	13.227	-0.009	-0.009	0.000	0.000	0.000	0.000
276	C	282	THR	0	0.003	-0.003	15.874	-0.018	-0.018	0.000	0.000	0.000	0.000
277	C	283	ILE	0	-0.003	-0.001	17.802	-0.019	-0.019	0.000	0.000	0.000	0.000
278	C	284	MET	0	0.025	0.003	18.750	-0.015	-0.015	0.000	0.000	0.000	0.000
279	C	285	ASP	-1	-0.828	-0.894	19.528	0.066	0.066	0.000	0.000	0.000	0.000
280	C	286	ASN	0	0.028	-0.007	21.500	-0.016	-0.016	0.000	0.000	0.000	0.000
281	C	287	ILE	0	-0.002	0.027	23.564	-0.007	-0.007	0.000	0.000	0.000	0.000
282	C	288	ARG	1	0.805	0.884	21.186	-0.073	-0.073	0.000	0.000	0.000	0.000
283	C	289	LYS	1	0.805	0.882	22.766	-0.080	-0.080	0.000	0.000	0.000	0.000
284	C	290	ALA	0	0.035	0.039	28.026	-0.004	-0.004	0.000	0.000	0.000	0.000
285	C	291	ARG	1	0.864	0.950	29.536	-0.032	-0.032	0.000	0.000	0.000	0.000
286	C	292	VAL	0	0.025	0.028	27.166	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	293	HIS	0	-0.027	-0.048	29.788	-0.001	-0.001	0.000	0.000	0.000	0.000
288	C	294	ARG	1	0.768	0.870	27.833	-0.047	-0.047	0.000	0.000	0.000	0.000
289	C	295	PHE	0	0.002	0.007	24.323	0.000	0.000	0.000	0.000	0.000	0.000
290	C	296	PHE	0	0.037	0.012	25.940	0.002	0.002	0.000	0.000	0.000	0.000
291	C	297	VAL	0	-0.022	-0.004	21.834	0.005	0.005	0.000	0.000	0.000	0.000
292	C	298	VAL	0	0.031	0.028	24.448	-0.007	-0.007	0.000	0.000	0.000	0.000
293	C	299	ASP	-1	-0.804	-0.903	22.863	0.067	0.067	0.000	0.000	0.000	0.000
294	C	300	ASP	-1	-0.924	-0.970	20.604	0.090	0.090	0.000	0.000	0.000	0.000
295	C	301	VAL	0	-0.059	-0.027	23.450	-0.003	-0.003	0.000	0.000	0.000	0.000
296	C	302	GLY	0	0.030	0.024	26.501	-0.004	-0.004	0.000	0.000	0.000	0.000
297	C	303	ARG	1	0.819	0.901	27.209	-0.051	-0.051	0.000	0.000	0.000	0.000
298	C	304	LEU	0	-0.013	-0.004	27.248	0.006	0.006	0.000	0.000	0.000	0.000
299	C	305	VAL	0	-0.049	-0.025	23.325	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	306	GLY	0	0.029	-0.020	25.901	-0.003	-0.003	0.000	0.000	0.000	0.000
301	C	307	VAL	0	-0.034	-0.012	26.443	-0.001	-0.001	0.000	0.000	0.000	0.000
302	C	308	LEU	0	0.014	0.033	21.120	0.002	0.002	0.000	0.000	0.000	0.000
303	C	309	THR	0	-0.036	-0.034	25.101	-0.003	-0.003	0.000	0.000	0.000	0.000
304	C	310	LEU	0	0.032	0.022	25.826	0.005	0.005	0.000	0.000	0.000	0.000
305	C	311	SER	0	0.053	0.021	26.585	0.003	0.003	0.000	0.000	0.000	0.000
306	C	312	ASP	-1	-0.764	-0.853	24.530	0.066	0.066	0.000	0.000	0.000	0.000
307	C	313	ILE	0	0.029	0.014	21.423	0.005	0.005	0.000	0.000	0.000	0.000
308	C	314	LEU	0	-0.020	-0.026	22.746	0.004	0.004	0.000	0.000	0.000	0.000
309	C	315	LYS	1	0.924	0.946	24.962	-0.062	-0.062	0.000	0.000	0.000	0.000
310	C	316	TYR	0	0.009	0.021	15.391	0.007	0.007	0.000	0.000	0.000	0.000
311	C	317	ILE	0	-0.035	-0.025	19.092	0.005	0.005	0.000	0.000	0.000	0.000
312	C	318	LEU	0	-0.014	-0.003	21.519	0.000	0.000	0.000	0.000	0.000	0.000
313	C	319	LEU	0	-0.007	-0.002	24.123	0.000	0.000	0.000	0.000	0.000	0.000
314	C	320	GLY	0	-0.020	0.008	19.903	0.002	0.002	0.000	0.000	0.000	0.000
315	C	321	SER	0	-0.006	-0.007	18.140	-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)