FMO DATABASE

FMODB ID: 8567Y

Calculation Name: 4V16-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4V16

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CN23

Base Structure: X-ray

Registration Date: 2023-06-26

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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4743867.958406
FMO2-HF: Nuclear repulsion	4620918.218257
FMO2-HF: Total energy	-122949.740149
FMO2-MP2: Total energy	-123308.845523

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:14:SER)

Summations of interaction energy for fragment #1(A:14: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.
-3.604	-1.9	-0.019	-0.798	-0.886	0.003

Interaction energy analysis for fragmet #1(A:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.002

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	16	PRO	0	0.002	0.016	3.817	-0.391	1.313	-0.019	-0.798	-0.886	0.003
4	A	17	ILE	0	-0.041	-0.035	6.308	0.176	0.176	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.057	-0.016	9.720	-0.237	-0.237	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.787	-0.903	12.361	0.312	0.312	0.000	0.000	0.000	0.000
7	A	20	TYR	0	-0.072	-0.065	14.256	0.184	0.184	0.000	0.000	0.000	0.000
8	A	21	GLU	-1	-0.801	-0.888	16.203	0.275	0.275	0.000	0.000	0.000	0.000
9	A	22	PHE	0	-0.026	-0.007	19.563	0.056	0.056	0.000	0.000	0.000	0.000
10	A	23	ASN	0	-0.017	0.003	21.827	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	24	GLN	0	0.046	0.005	24.743	0.007	0.007	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.831	-0.898	27.484	0.289	0.289	0.000	0.000	0.000	0.000
13	A	26	GLN	0	-0.011	-0.007	24.474	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	27	SER	0	-0.019	-0.002	24.308	0.028	0.028	0.000	0.000	0.000	0.000
15	A	28	CYS	0	-0.058	-0.049	21.341	0.028	0.028	0.000	0.000	0.000	0.000
16	A	29	LEU	0	0.002	0.002	14.875	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	30	ILE	0	-0.019	0.002	16.993	0.075	0.075	0.000	0.000	0.000	0.000
18	A	31	VAL	0	-0.009	-0.014	11.582	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.026	0.006	13.380	0.048	0.048	0.000	0.000	0.000	0.000
20	A	33	THR	0	-0.024	-0.021	8.072	0.187	0.187	0.000	0.000	0.000	0.000
21	A	34	PRO	0	0.018	-0.003	7.738	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.811	0.886	7.595	-0.438	-0.438	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.022	-0.004	9.978	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	37	PHE	0	0.024	0.023	11.902	0.050	0.050	0.000	0.000	0.000	0.000
25	A	38	ASP	-1	-0.850	-0.916	11.748	1.552	1.552	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.043	0.011	14.487	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	40	TYR	0	-0.023	-0.018	10.740	0.094	0.094	0.000	0.000	0.000	0.000
28	A	41	ASN	0	0.046	0.033	17.462	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.001	0.007	18.880	0.067	0.067	0.000	0.000	0.000	0.000
30	A	43	HIS	0	0.006	0.014	20.412	0.037	0.037	0.000	0.000	0.000	0.000
31	A	44	PRO	0	-0.002	-0.007	21.889	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.001	0.000	14.342	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.937	0.965	17.055	-0.534	-0.534	0.000	0.000	0.000	0.000
34	A	47	ARG	1	0.950	0.995	9.396	-1.801	-1.801	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.086	-0.041	16.326	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	49	MET	0	-0.033	0.001	17.076	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	50	SER	0	-0.044	-0.038	12.330	0.055	0.055	0.000	0.000	0.000	0.000
38	A	51	GLN	0	0.032	0.024	14.896	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	52	GLU	-1	-0.809	-0.884	11.106	0.457	0.457	0.000	0.000	0.000	0.000
40	A	53	MET	0	-0.014	-0.023	13.549	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	54	PRO	0	0.029	0.039	13.723	0.060	0.060	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.853	-0.926	14.396	0.001	0.001	0.000	0.000	0.000	0.000
43	A	56	ALA	0	0.012	0.009	15.409	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	57	GLY	0	0.021	-0.006	15.506	0.041	0.041	0.000	0.000	0.000	0.000
45	A	58	THR	0	-0.005	0.001	17.110	0.060	0.060	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.008	-0.005	16.866	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.852	0.935	19.977	-0.317	-0.317	0.000	0.000	0.000	0.000
48	A	61	MET	0	0.040	0.010	22.025	0.021	0.021	0.000	0.000	0.000	0.000
49	A	62	LEU	0	0.003	0.022	23.984	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	63	HIS	0	0.006	-0.010	27.613	0.004	0.004	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.865	0.898	24.388	-0.338	-0.338	0.000	0.000	0.000	0.000
52	A	65	THR	0	-0.040	-0.014	27.373	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	66	ASN	0	0.008	-0.001	26.107	0.023	0.023	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.012	-0.002	26.229	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	68	ILE	0	0.019	0.009	20.770	0.015	0.015	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.020	0.023	23.857	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	70	PHE	0	0.006	0.005	19.839	0.036	0.036	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.066	0.035	21.163	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.065	-0.014	20.303	0.009	0.009	0.000	0.000	0.000	0.000
60	A	73	THR	0	0.041	0.005	17.058	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.822	0.912	17.787	0.015	0.015	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.841	0.903	21.118	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	76	GLU	-1	-0.871	-0.910	23.812	0.080	0.080	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.030	-0.021	24.701	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.046	0.034	24.725	0.021	0.021	0.000	0.000	0.000	0.000
66	A	79	HIS	0	0.009	-0.002	23.637	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.024	0.012	25.730	0.020	0.020	0.000	0.000	0.000	0.000
68	A	81	TRP	0	0.015	0.007	21.530	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.784	-0.912	25.063	0.220	0.220	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.877	-0.962	22.068	0.402	0.402	0.000	0.000	0.000	0.000
71	A	84	VAL	0	-0.073	-0.035	24.041	0.013	0.013	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.887	0.946	26.740	-0.161	-0.161	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.857	0.958	20.715	-0.371	-0.371	0.000	0.000	0.000	0.000
74	A	87	GLN	0	0.003	-0.005	24.331	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.896	-0.948	24.906	0.185	0.185	0.000	0.000	0.000	0.000
76	A	89	ILE	0	-0.051	-0.015	27.173	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	90	THR	0	-0.014	-0.020	29.783	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	91	ARG	1	0.908	0.950	27.359	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.033	0.025	29.481	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.833	0.918	28.768	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.009	0.005	26.633	0.004	0.004	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.897	-0.956	30.538	0.046	0.046	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.054	-0.025	29.836	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	97	ALA	0	0.035	0.022	24.837	0.008	0.008	0.000	0.000	0.000	0.000
85	A	98	VAL	0	-0.021	-0.021	24.036	0.000	0.000	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.814	0.912	24.194	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.884	-0.938	24.808	0.207	0.207	0.000	0.000	0.000	0.000
88	A	101	LEU	0	-0.052	-0.030	24.006	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.013	0.008	26.405	0.022	0.022	0.000	0.000	0.000	0.000
90	A	103	LEU	0	0.000	-0.008	26.248	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	104	SER	0	0.014	0.007	29.926	0.006	0.006	0.000	0.000	0.000	0.000
92	A	105	ARG	1	0.949	0.959	32.994	-0.170	-0.170	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.926	-0.938	35.069	0.116	0.116	0.000	0.000	0.000	0.000
94	A	107	PHE	0	0.032	0.008	35.636	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	108	ILE	0	-0.040	-0.018	30.001	0.015	0.015	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.009	0.018	31.717	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.018	-0.012	28.130	0.017	0.017	0.000	0.000	0.000	0.000
98	A	111	SER	0	0.027	0.032	28.827	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.083	0.032	28.487	0.008	0.008	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.030	0.011	29.179	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	114	ASP	-1	-0.939	-0.979	30.937	0.059	0.059	0.000	0.000	0.000	0.000
102	A	115	VAL	0	-0.003	-0.007	33.489	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	116	ILE	0	-0.013	-0.001	33.162	0.009	0.009	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.023	-0.008	33.501	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	118	ILE	0	0.031	0.012	34.115	0.011	0.011	0.000	0.000	0.000	0.000
106	A	119	PHE	0	0.010	-0.005	32.698	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	120	LYS	1	0.923	0.955	36.097	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	121	PHE	0	-0.040	-0.024	30.228	0.005	0.005	0.000	0.000	0.000	0.000
109	A	122	GLY	0	0.047	0.012	35.336	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	123	ASN	0	0.001	0.024	36.726	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	124	PRO	0	-0.032	-0.028	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	TRP	0	0.015	0.011	32.387	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	ASN	0	0.026	0.017	36.347	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.887	0.926	36.625	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.027	-0.012	39.097	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	129	THR	0	-0.004	0.000	40.371	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.930	-0.941	41.168	0.056	0.056	0.000	0.000	0.000	0.000
118	A	131	ASP	-1	-0.832	-0.927	37.174	0.080	0.080	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.022	-0.008	38.477	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.943	0.989	37.658	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	134	PHE	0	-0.058	-0.034	31.622	0.002	0.002	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.031	0.021	36.526	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	136	GLY	0	-0.074	-0.033	32.384	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.037	-0.011	30.733	0.009	0.009	0.000	0.000	0.000	0.000
125	A	138	CYS	0	-0.061	-0.046	30.739	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	139	GLU	-1	-0.841	-0.929	29.973	0.206	0.206	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.013	0.008	31.545	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.011	-0.001	31.778	0.016	0.016	0.000	0.000	0.000	0.000
129	A	142	ASN	0	-0.041	-0.019	33.776	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	143	GLY	0	0.041	0.017	36.315	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.056	-0.023	37.412	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.017	0.008	35.422	0.010	0.010	0.000	0.000	0.000	0.000
133	A	146	VAL	0	-0.003	-0.009	35.833	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	147	TYR	0	0.033	0.017	35.359	0.008	0.008	0.000	0.000	0.000	0.000
135	A	148	SER	0	0.039	0.028	35.740	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	149	ASN	0	0.023	0.015	37.973	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.851	-0.943	38.938	0.049	0.049	0.000	0.000	0.000	0.000
138	A	151	PHE	0	-0.001	0.012	39.943	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	ASN	0	-0.065	-0.033	42.298	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	153	LEU	0	0.069	0.029	36.640	0.004	0.004	0.000	0.000	0.000	0.000
141	A	154	GLY	0	-0.037	-0.007	38.584	0.005	0.005	0.000	0.000	0.000	0.000
142	A	155	GLN	0	-0.046	-0.050	40.895	0.003	0.003	0.000	0.000	0.000	0.000
143	A	156	ILE	0	0.014	0.006	37.952	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	HIS	0	0.008	0.006	40.453	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	158	VAL	0	0.018	0.002	40.241	0.007	0.007	0.000	0.000	0.000	0.000
146	A	159	THR	0	0.000	0.000	41.062	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	160	ARG	1	0.966	0.984	41.046	-0.098	-0.098	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.021	0.001	37.643	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.059	-0.025	42.024	0.002	0.002	0.000	0.000	0.000	0.000
150	A	163	THR	0	-0.051	-0.037	44.384	0.002	0.002	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.851	-0.912	47.100	0.075	0.075	0.000	0.000	0.000	0.000
152	A	165	ALA	0	0.013	0.016	48.577	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.811	-0.902	48.488	0.063	0.063	0.000	0.000	0.000	0.000
154	A	167	GLN	0	-0.050	-0.046	46.883	0.002	0.002	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.040	-0.035	43.136	0.002	0.002	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.025	-0.006	41.327	0.006	0.006	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.020	0.023	43.911	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.889	0.941	45.658	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.043	0.000	45.974	0.002	0.002	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.013	0.012	45.459	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.024	0.006	44.757	0.003	0.003	0.000	0.000	0.000	0.000
162	A	175	VAL	0	0.035	0.017	43.130	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.883	0.935	43.547	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	177	ALA	0	0.030	0.038	40.209	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	HIS	0	0.012	-0.002	38.508	0.004	0.004	0.000	0.000	0.000	0.000
166	A	179	ALA	0	-0.017	-0.005	41.773	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	180	ASN	0	-0.013	-0.011	38.331	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	181	PRO	0	0.012	-0.005	35.920	0.004	0.004	0.000	0.000	0.000	0.000
169	A	182	VAL	0	-0.010	-0.006	34.574	0.002	0.002	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.870	0.949	27.829	-0.106	-0.106	0.000	0.000	0.000	0.000
171	A	184	MET	0	-0.014	-0.013	27.498	0.007	0.007	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.050	0.012	31.099	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.822	0.903	25.652	-0.203	-0.203	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.033	0.041	32.434	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	188	ASN	0	0.000	0.013	33.184	0.015	0.015	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.971	0.976	29.851	-0.227	-0.227	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.931	0.977	34.906	-0.121	-0.121	0.000	0.000	0.000	0.000
178	A	191	GLY	0	0.059	0.022	37.815	0.000	0.000	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.861	-0.925	38.681	0.113	0.113	0.000	0.000	0.000	0.000
180	A	193	MET	0	-0.015	-0.013	39.321	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	194	VAL	0	0.010	0.009	36.134	0.009	0.009	0.000	0.000	0.000	0.000
182	A	195	ALA	0	-0.019	0.003	34.118	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	196	THR	0	-0.016	-0.013	35.009	0.004	0.004	0.000	0.000	0.000	0.000
184	A	197	CYS	0	0.030	0.018	31.327	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	198	SER	0	0.036	0.016	34.916	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	199	GLN	0	0.003	-0.011	31.870	0.005	0.005	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.868	-0.927	33.138	0.058	0.058	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.043	0.023	32.821	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	THR	0	-0.042	-0.028	33.803	0.005	0.005	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.015	-0.012	36.780	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.011	-0.001	33.187	0.003	0.003	0.000	0.000	0.000	0.000
192	A	205	ARG	1	0.866	0.948	37.101	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.021	0.008	38.149	0.007	0.007	0.000	0.000	0.000	0.000
194	A	207	PHE	0	-0.007	-0.001	40.332	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	208	GLN	0	0.029	0.014	41.690	0.006	0.006	0.000	0.000	0.000	0.000
196	A	209	THR	0	-0.071	-0.044	40.085	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.919	-0.946	43.246	0.088	0.088	0.000	0.000	0.000	0.000
198	A	211	ASN	0	0.009	-0.015	46.825	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	GLY	0	0.012	0.000	45.060	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	VAL	0	-0.048	-0.015	46.141	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	214	LEU	0	-0.014	-0.018	43.501	0.004	0.004	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.004	0.008	43.357	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.881	0.916	41.712	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.887	-0.946	41.551	0.071	0.071	0.000	0.000	0.000	0.000
205	A	218	PHE	0	-0.002	0.017	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.939	0.973	38.982	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.845	0.939	31.265	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.005	-0.014	35.247	0.002	0.002	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.035	-0.018	36.627	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.799	-0.874	34.424	0.065	0.065	0.000	0.000	0.000	0.000
211	A	224	ARG	1	0.940	0.961	34.757	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.044	-0.016	29.476	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.012	-0.006	26.899	0.005	0.005	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.039	-0.040	27.392	0.005	0.005	0.000	0.000	0.000	0.000
215	A	228	ILE	0	-0.036	-0.006	21.273	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	229	ASP	-1	-0.718	-0.854	23.354	0.292	0.292	0.000	0.000	0.000	0.000
217	A	230	MET	0	-0.053	-0.024	25.479	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	231	ARG	1	0.904	0.951	23.575	-0.275	-0.275	0.000	0.000	0.000	0.000
219	A	232	TRP	0	0.021	0.019	29.016	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.009	0.000	31.020	0.014	0.014	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.062	-0.044	31.127	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.767	-0.855	33.519	0.149	0.149	0.000	0.000	0.000	0.000
223	A	236	GLY	0	-0.055	-0.019	35.772	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	237	SER	0	-0.053	-0.039	37.126	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.954	0.970	34.282	-0.148	-0.148	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.017	0.004	32.178	0.009	0.009	0.000	0.000	0.000	0.000
227	A	240	ALA	0	-0.009	0.002	28.161	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.007	-0.013	28.597	0.001	0.001	0.000	0.000	0.000	0.000
229	A	242	VAL	0	0.030	0.030	22.900	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	243	SER	0	0.008	0.011	26.247	0.000	0.000	0.000	0.000	0.000	0.000
231	A	244	ASP	-1	-0.752	-0.878	24.086	0.108	0.108	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.828	0.891	24.809	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	246	TRP	0	-0.020	-0.005	20.181	0.011	0.011	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.068	-0.033	24.245	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.000	-0.002	25.112	0.003	0.003	0.000	0.000	0.000	0.000
236	A	249	HIS	0	-0.041	-0.032	27.242	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	250	VAL	0	0.042	0.000	30.291	0.014	0.014	0.000	0.000	0.000	0.000
238	A	251	PHE	0	0.009	0.003	32.792	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	252	GLU	-1	-0.859	-0.935	36.144	0.119	0.119	0.000	0.000	0.000	0.000
240	A	253	VAL	0	0.006	0.029	38.046	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	254	PHE	0	-0.029	-0.015	40.670	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	255	ASN	0	0.031	0.006	41.678	0.004	0.004	0.000	0.000	0.000	0.000
243	A	276	GLU	-1	-0.931	-0.970	41.796	0.090	0.090	0.000	0.000	0.000	0.000
244	A	277	TRP	0	0.001	-0.020	38.582	0.003	0.003	0.000	0.000	0.000	0.000
245	A	278	SER	0	-0.042	-0.026	34.486	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	279	ILE	0	0.037	0.023	35.911	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	280	CYS	0	-0.040	-0.005	32.322	0.000	0.000	0.000	0.000	0.000	0.000
248	A	281	ASN	0	-0.010	-0.009	31.313	0.001	0.001	0.000	0.000	0.000	0.000
249	A	282	PHE	0	0.022	0.012	23.922	0.002	0.002	0.000	0.000	0.000	0.000
250	A	283	LYS	1	0.967	0.989	26.399	-0.093	-0.093	0.000	0.000	0.000	0.000
251	A	284	LEU	0	0.030	0.027	21.338	0.007	0.007	0.000	0.000	0.000	0.000
252	A	285	LYS	1	0.935	0.975	19.271	-0.223	-0.223	0.000	0.000	0.000	0.000
253	A	286	VAL	0	0.014	0.015	17.499	0.048	0.048	0.000	0.000	0.000	0.000
254	A	287	SER	0	0.006	-0.008	13.330	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	288	LYS	1	1.017	0.986	16.354	0.068	0.068	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.016	0.016	13.270	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	290	SER	0	-0.044	-0.020	14.332	0.030	0.030	0.000	0.000	0.000	0.000
258	A	291	ASN	0	-0.016	-0.015	15.545	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	292	ASP	-1	-0.767	-0.874	16.885	0.318	0.318	0.000	0.000	0.000	0.000
260	A	293	CYS	0	-0.086	-0.038	16.833	0.035	0.035	0.000	0.000	0.000	0.000
261	A	294	LYS	1	0.852	0.930	18.500	-0.427	-0.427	0.000	0.000	0.000	0.000
262	A	295	ILE	0	-0.015	-0.014	20.340	0.035	0.035	0.000	0.000	0.000	0.000
263	A	296	ALA	0	-0.004	0.000	22.340	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	297	TRP	0	-0.017	-0.005	24.170	0.004	0.004	0.000	0.000	0.000	0.000
265	A	298	ILE	0	-0.031	-0.013	23.916	0.005	0.005	0.000	0.000	0.000	0.000
266	A	299	SER	0	-0.018	-0.021	26.982	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	300	ASP	-1	-0.800	-0.908	30.666	0.178	0.178	0.000	0.000	0.000	0.000
268	A	301	THR	0	-0.049	-0.029	32.073	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	302	GLY	0	0.010	0.016	28.281	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.018	0.000	25.204	0.003	0.003	0.000	0.000	0.000	0.000
271	A	304	VAL	0	0.012	-0.005	19.456	0.012	0.012	0.000	0.000	0.000	0.000
272	A	305	ILE	0	-0.022	0.001	18.714	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	306	VAL	0	0.026	0.014	14.515	0.048	0.048	0.000	0.000	0.000	0.000
274	A	307	TRP	0	-0.070	-0.072	13.376	-0.081	-0.081	0.000	0.000	0.000	0.000
275	A	308	PRO	0	0.054	0.035	11.956	0.192	0.192	0.000	0.000	0.000	0.000
276	A	309	ASN	0	-0.005	-0.023	9.656	0.309	0.309	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.830	0.922	8.137	-0.311	-0.311	0.000	0.000	0.000	0.000
278	A	311	ARG	1	0.896	0.958	5.241	-3.867	-3.867	0.000	0.000	0.000	0.000
279	A	312	LEU	0	0.016	-0.008	9.173	0.001	0.001	0.000	0.000	0.000	0.000
280	A	313	ALA	0	0.015	0.022	12.297	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	314	ASP	-1	-0.859	-0.913	15.847	0.400	0.400	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.004	-0.003	18.932	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	316	PHE	0	-0.003	-0.027	21.796	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	317	LYS	1	0.920	0.967	25.364	-0.179	-0.179	0.000	0.000	0.000	0.000
285	A	318	LEU	0	-0.022	-0.028	28.941	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	319	ASN	0	-0.056	-0.029	31.845	0.000	0.000	0.000	0.000	0.000	0.000
287	A	320	TYR	0	0.024	-0.004	34.700	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	321	ASN	0	0.006	0.008	38.393	0.001	0.001	0.000	0.000	0.000	0.000
289	A	322	ASP	-1	-0.904	-0.958	41.334	0.093	0.093	0.000	0.000	0.000	0.000
290	A	323	ASP	-1	-0.928	-0.959	44.463	0.071	0.071	0.000	0.000	0.000	0.000
291	A	324	GLU	-1	-0.979	-0.998	43.805	0.069	0.069	0.000	0.000	0.000	0.000
292	A	325	HIS	0	-0.053	-0.004	43.993	0.001	0.001	0.000	0.000	0.000	0.000
293	A	326	VAL	0	-0.027	-0.004	40.144	0.001	0.001	0.000	0.000	0.000	0.000
294	A	327	TRP	0	0.044	0.008	35.914	0.011	0.011	0.000	0.000	0.000	0.000
295	A	328	TRP	0	-0.006	-0.014	32.507	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	329	LEU	0	-0.016	-0.008	28.352	0.009	0.009	0.000	0.000	0.000	0.000
297	A	330	GLN	0	0.006	0.003	28.096	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	331	LEU	0	-0.047	-0.023	20.710	0.011	0.011	0.000	0.000	0.000	0.000
299	A	332	ASN	0	-0.015	-0.001	24.590	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	333	GLN	0	0.016	0.000	20.184	0.021	0.021	0.000	0.000	0.000	0.000
301	A	334	ARG	1	0.875	0.950	15.229	-0.423	-0.423	0.000	0.000	0.000	0.000
302	A	335	ASN	0	-0.007	0.010	15.112	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	336	GLU	-1	-0.892	-0.948	9.559	1.141	1.141	0.000	0.000	0.000	0.000
304	A	337	ILE	0	-0.051	-0.023	9.560	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	338	PRO	0	0.051	0.034	6.897	-0.158	-0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:SER)