FMO DATABASE

FMODB ID: JLRY9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4756961.006382
FMO2-HF: Nuclear repulsion	4634009.044019
FMO2-HF: Total energy	-122951.962363
FMO2-MP2: Total energy	-123311.168204

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.
-1.26	0.103	-0.014	-0.591	-0.759	0.002

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 : 0.012 / q_NPA : -0.003

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	0.027	0.023	3.861	0.768	2.131	-0.014	-0.591	-0.759	0.002
4	A	17	ILE	0	-0.038	-0.027	6.444	0.268	0.268	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.049	-0.014	10.049	-0.181	-0.181	0.000	0.000	0.000	0.000
6	A	19	ASP	-1	-0.774	-0.874	12.985	0.309	0.309	0.000	0.000	0.000	0.000
7	A	20	TYR	0	-0.080	-0.086	14.511	0.163	0.163	0.000	0.000	0.000	0.000
8	A	21	GLU	-1	-0.747	-0.840	16.515	0.297	0.297	0.000	0.000	0.000	0.000
9	A	22	PHE	0	-0.012	-0.014	19.827	0.047	0.047	0.000	0.000	0.000	0.000
10	A	23	ASN	0	-0.019	-0.019	21.993	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	24	GLN	0	0.014	-0.004	24.672	0.013	0.013	0.000	0.000	0.000	0.000
12	A	25	ASP	-1	-0.813	-0.867	27.723	0.281	0.281	0.000	0.000	0.000	0.000
13	A	26	GLN	0	-0.031	-0.023	24.394	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	27	SER	0	-0.025	-0.014	24.355	0.028	0.028	0.000	0.000	0.000	0.000
15	A	28	CYS	0	-0.053	-0.033	21.278	0.026	0.026	0.000	0.000	0.000	0.000
16	A	29	LEU	0	0.004	0.002	15.063	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	30	ILE	0	-0.013	-0.001	17.166	0.045	0.045	0.000	0.000	0.000	0.000
18	A	31	VAL	0	-0.006	-0.012	11.729	0.016	0.016	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.021	-0.001	13.710	0.019	0.019	0.000	0.000	0.000	0.000
20	A	33	THR	0	0.004	-0.007	8.492	0.131	0.131	0.000	0.000	0.000	0.000
21	A	34	PRO	0	0.010	-0.008	8.261	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.785	0.874	8.389	-0.341	-0.341	0.000	0.000	0.000	0.000
23	A	36	SER	0	-0.011	-0.004	10.593	0.029	0.029	0.000	0.000	0.000	0.000
24	A	37	PHE	0	0.023	0.015	12.546	0.009	0.009	0.000	0.000	0.000	0.000
25	A	38	ASP	-1	-0.810	-0.864	11.186	1.252	1.252	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.048	0.017	14.167	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	40	TYR	0	0.005	0.000	10.885	0.142	0.142	0.000	0.000	0.000	0.000
28	A	41	ASN	0	0.049	0.037	17.264	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	42	VAL	0	-0.018	-0.006	18.864	0.067	0.067	0.000	0.000	0.000	0.000
30	A	43	HIS	0	0.026	0.013	20.478	0.046	0.046	0.000	0.000	0.000	0.000
31	A	44	PRO	0	-0.009	0.001	21.997	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	45	LEU	0	0.000	-0.008	14.641	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.934	0.952	16.477	-0.506	-0.506	0.000	0.000	0.000	0.000
34	A	47	ARG	1	0.869	0.948	8.777	-1.609	-1.609	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.077	-0.033	15.733	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	49	MET	0	-0.038	-0.002	17.405	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	50	SER	0	-0.033	-0.050	12.442	0.088	0.088	0.000	0.000	0.000	0.000
38	A	51	GLN	0	0.023	-0.001	14.730	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	52	GLU	-1	-0.789	-0.868	12.177	0.361	0.361	0.000	0.000	0.000	0.000
40	A	53	MET	0	-0.022	-0.004	14.087	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	54	PRO	0	0.028	0.032	14.411	0.036	0.036	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.835	-0.919	15.335	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	56	ALA	0	0.031	0.026	15.556	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	57	GLY	0	0.030	0.009	15.675	0.015	0.015	0.000	0.000	0.000	0.000
45	A	58	THR	0	0.019	0.014	17.466	0.055	0.055	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.028	-0.015	17.018	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	60	ARG	1	0.787	0.877	20.316	-0.286	-0.286	0.000	0.000	0.000	0.000
48	A	61	MET	0	0.038	0.020	22.227	0.015	0.015	0.000	0.000	0.000	0.000
49	A	62	LEU	0	0.023	0.037	24.207	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	63	HIS	0	0.043	0.016	27.774	0.002	0.002	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.884	0.924	23.833	-0.328	-0.328	0.000	0.000	0.000	0.000
52	A	65	THR	0	-0.036	-0.023	27.273	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	66	ASN	0	-0.028	-0.014	26.015	0.021	0.021	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.025	-0.001	26.509	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.004	0.003	20.450	0.018	0.018	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.007	0.011	23.765	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	70	PHE	0	0.002	-0.010	20.104	0.034	0.034	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.066	0.040	21.695	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.070	-0.029	20.369	0.004	0.004	0.000	0.000	0.000	0.000
60	A	73	THR	0	0.053	0.007	17.690	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.824	0.904	18.163	0.064	0.064	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.834	0.905	21.540	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	76	GLU	-1	-0.857	-0.921	24.358	0.069	0.069	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.009	0.004	25.289	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.044	0.030	25.061	0.016	0.016	0.000	0.000	0.000	0.000
66	A	79	HIS	0	-0.011	-0.028	23.895	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.019	0.014	25.684	0.022	0.022	0.000	0.000	0.000	0.000
68	A	81	TRP	0	-0.013	-0.020	21.434	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.736	-0.870	25.625	0.191	0.191	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.788	-0.911	21.416	0.357	0.357	0.000	0.000	0.000	0.000
71	A	84	VAL	0	-0.041	-0.029	23.975	0.015	0.015	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.850	0.914	26.726	-0.153	-0.153	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.759	0.892	20.339	-0.348	-0.348	0.000	0.000	0.000	0.000
74	A	87	GLN	0	0.024	0.014	24.568	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	88	ASP	-1	-0.785	-0.865	25.257	0.149	0.149	0.000	0.000	0.000	0.000
76	A	89	ILE	0	-0.057	-0.026	27.394	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	90	THR	0	-0.007	-0.016	29.922	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	91	ARG	1	0.830	0.900	27.247	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.013	0.018	29.657	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.810	0.897	28.927	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.013	0.010	27.039	0.005	0.005	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.859	-0.935	30.892	0.043	0.043	0.000	0.000	0.000	0.000
83	A	96	ALA	0	-0.053	-0.031	30.074	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	97	ALA	0	0.034	0.028	24.977	0.010	0.010	0.000	0.000	0.000	0.000
85	A	98	VAL	0	-0.027	-0.018	24.494	0.000	0.000	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.819	0.914	24.492	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.821	-0.906	24.966	0.240	0.240	0.000	0.000	0.000	0.000
88	A	101	LEU	0	-0.055	-0.026	24.065	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.036	0.013	26.498	0.021	0.021	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.004	-0.005	26.293	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.025	-0.025	30.087	0.004	0.004	0.000	0.000	0.000	0.000
92	A	105	ARG	1	0.875	0.918	33.005	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.795	-0.882	35.078	0.131	0.131	0.000	0.000	0.000	0.000
94	A	107	PHE	0	0.019	0.006	35.886	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	108	ILE	0	-0.021	-0.001	30.265	0.015	0.015	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.000	0.007	31.511	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.028	-0.001	28.414	0.017	0.017	0.000	0.000	0.000	0.000
98	A	111	SER	0	0.013	0.016	29.044	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.031	-0.001	28.704	0.008	0.008	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.056	0.016	29.466	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	114	ASP	-1	-0.936	-0.956	31.067	0.055	0.055	0.000	0.000	0.000	0.000
102	A	115	VAL	0	0.002	0.003	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	116	ILE	0	-0.021	-0.002	33.338	0.009	0.009	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.015	-0.005	33.649	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	118	ILE	0	-0.025	-0.021	34.199	0.011	0.011	0.000	0.000	0.000	0.000
106	A	119	PHE	0	0.015	-0.006	33.028	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	120	LYS	1	0.899	0.946	36.125	-0.081	-0.081	0.000	0.000	0.000	0.000
108	A	121	PHE	0	-0.020	-0.005	30.290	0.004	0.004	0.000	0.000	0.000	0.000
109	A	122	GLY	0	0.043	0.005	34.880	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	123	ASN	0	0.000	0.010	36.535	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	124	PRO	0	-0.028	-0.013	38.632	0.000	0.000	0.000	0.000	0.000	0.000
112	A	125	TRP	0	0.022	0.007	32.346	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	ASN	0	0.003	0.002	36.419	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.873	0.920	37.662	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.046	-0.020	38.933	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	129	THR	0	-0.014	0.000	40.345	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.845	-0.900	41.507	0.052	0.052	0.000	0.000	0.000	0.000
118	A	131	ASP	-1	-0.798	-0.881	37.660	0.072	0.072	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.018	-0.005	38.417	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.879	0.947	37.758	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	134	PHE	0	-0.007	-0.008	31.575	0.003	0.003	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.023	0.017	36.530	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	136	GLY	0	-0.075	-0.038	32.629	0.001	0.001	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.016	-0.011	30.772	0.009	0.009	0.000	0.000	0.000	0.000
125	A	138	CYS	0	-0.025	-0.019	30.868	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	139	GLU	-1	-0.831	-0.887	29.978	0.203	0.203	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.003	-0.002	31.732	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.014	0.006	31.936	0.015	0.015	0.000	0.000	0.000	0.000
129	A	142	ASN	0	-0.056	-0.039	33.848	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	143	GLY	0	0.047	0.029	36.507	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	144	LEU	0	-0.065	-0.023	37.530	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.000	0.010	35.543	0.010	0.010	0.000	0.000	0.000	0.000
133	A	146	VAL	0	0.007	-0.001	36.294	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	147	TYR	0	0.014	0.007	35.670	0.006	0.006	0.000	0.000	0.000	0.000
135	A	148	SER	0	0.020	0.016	35.908	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	149	ASN	0	0.022	-0.001	38.044	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	150	GLU	-1	-0.876	-0.960	39.233	0.050	0.050	0.000	0.000	0.000	0.000
138	A	151	PHE	0	0.005	0.017	40.093	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	ASN	0	-0.028	-0.008	42.138	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	153	LEU	0	0.028	0.006	36.691	0.004	0.004	0.000	0.000	0.000	0.000
141	A	154	GLY	0	-0.020	-0.006	38.399	0.006	0.006	0.000	0.000	0.000	0.000
142	A	155	GLN	0	-0.054	-0.037	40.778	0.001	0.001	0.000	0.000	0.000	0.000
143	A	156	ILE	0	0.000	0.000	38.048	0.002	0.002	0.000	0.000	0.000	0.000
144	A	157	HIS	0	0.014	0.023	40.507	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	158	VAL	0	0.009	-0.002	40.449	0.007	0.007	0.000	0.000	0.000	0.000
146	A	159	THR	0	-0.003	-0.001	40.907	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	160	ARG	1	0.954	0.971	41.147	-0.100	-0.100	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.018	0.006	37.734	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	162	GLN	0	-0.100	-0.071	42.045	0.002	0.002	0.000	0.000	0.000	0.000
150	A	163	THR	0	-0.038	-0.045	44.803	0.002	0.002	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.833	-0.892	47.428	0.071	0.071	0.000	0.000	0.000	0.000
152	A	165	ALA	0	0.009	0.017	48.333	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	166	GLU	-1	-0.814	-0.900	48.437	0.059	0.059	0.000	0.000	0.000	0.000
154	A	167	GLN	0	-0.050	-0.034	47.108	0.002	0.002	0.000	0.000	0.000	0.000
155	A	168	VAL	0	-0.014	-0.001	42.250	0.003	0.003	0.000	0.000	0.000	0.000
156	A	169	VAL	0	-0.030	-0.021	41.324	0.006	0.006	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.042	0.030	43.852	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.840	0.896	46.394	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.048	0.022	46.457	0.001	0.001	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.006	0.020	45.608	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.006	-0.001	45.158	0.002	0.002	0.000	0.000	0.000	0.000
162	A	175	VAL	0	0.043	0.030	43.466	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.834	0.924	43.331	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	177	ALA	0	0.031	0.030	40.537	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	178	HIS	0	0.060	0.025	38.794	0.005	0.005	0.000	0.000	0.000	0.000
166	A	179	ALA	0	-0.010	0.001	41.836	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	180	ASN	0	0.013	-0.024	38.440	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	181	PRO	0	0.007	0.003	35.949	0.004	0.004	0.000	0.000	0.000	0.000
169	A	182	VAL	0	0.004	-0.003	34.362	0.003	0.003	0.000	0.000	0.000	0.000
170	A	183	LYS	1	0.838	0.931	27.680	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	184	MET	0	-0.025	-0.010	27.523	0.007	0.007	0.000	0.000	0.000	0.000
172	A	185	VAL	0	0.029	0.006	31.336	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.817	0.882	25.647	-0.218	-0.218	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.026	0.025	32.712	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	188	ASN	0	-0.016	-0.013	33.486	0.015	0.015	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.875	0.921	28.795	-0.235	-0.235	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.876	0.955	34.835	-0.132	-0.132	0.000	0.000	0.000	0.000
178	A	191	GLY	0	0.037	0.022	38.257	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.807	-0.877	39.087	0.115	0.115	0.000	0.000	0.000	0.000
180	A	193	MET	0	-0.032	-0.011	39.733	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	194	VAL	0	0.005	0.004	36.603	0.009	0.009	0.000	0.000	0.000	0.000
182	A	195	ALA	0	0.001	0.015	34.466	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	196	THR	0	-0.018	-0.016	35.233	0.003	0.003	0.000	0.000	0.000	0.000
184	A	197	CYS	0	0.013	0.013	32.637	0.000	0.000	0.000	0.000	0.000	0.000
185	A	198	SER	0	0.054	0.032	34.968	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	199	GLN	0	0.010	-0.012	31.262	0.011	0.011	0.000	0.000	0.000	0.000
187	A	200	ASP	-1	-0.829	-0.893	32.700	0.072	0.072	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.035	0.022	32.778	0.001	0.001	0.000	0.000	0.000	0.000
189	A	202	THR	0	-0.029	-0.014	33.803	0.006	0.006	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.018	-0.010	36.924	0.001	0.001	0.000	0.000	0.000	0.000
191	A	204	ILE	0	-0.028	-0.012	33.637	0.003	0.003	0.000	0.000	0.000	0.000
192	A	205	ARG	1	0.778	0.874	37.396	-0.081	-0.081	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.015	0.002	38.284	0.008	0.008	0.000	0.000	0.000	0.000
194	A	207	PHE	0	-0.010	-0.005	40.360	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	208	GLN	0	0.001	-0.007	41.879	0.005	0.005	0.000	0.000	0.000	0.000
196	A	209	THR	0	-0.081	-0.061	40.384	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.874	-0.925	43.522	0.089	0.089	0.000	0.000	0.000	0.000
198	A	211	ASN	0	-0.009	-0.024	47.109	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	212	GLY	0	0.015	0.017	45.364	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	VAL	0	-0.029	-0.009	46.449	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	214	LEU	0	-0.014	-0.016	43.718	0.005	0.005	0.000	0.000	0.000	0.000
202	A	215	VAL	0	0.014	0.017	43.604	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.849	0.909	41.959	-0.097	-0.097	0.000	0.000	0.000	0.000
204	A	217	GLU	-1	-0.791	-0.879	41.765	0.081	0.081	0.000	0.000	0.000	0.000
205	A	218	PHE	0	0.017	0.025	38.141	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	219	ARG	1	0.846	0.918	39.160	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	220	ARG	1	0.858	0.931	31.558	-0.119	-0.119	0.000	0.000	0.000	0.000
208	A	221	GLY	0	0.018	0.000	35.225	0.004	0.004	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.026	-0.003	36.960	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.799	-0.894	34.086	0.093	0.093	0.000	0.000	0.000	0.000
211	A	224	ARG	1	0.890	0.935	34.764	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	225	THR	0	-0.061	-0.025	29.930	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	SER	0	-0.055	-0.057	26.888	0.004	0.004	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.014	-0.022	27.162	0.010	0.010	0.000	0.000	0.000	0.000
215	A	228	ILE	0	-0.058	-0.018	21.581	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	229	ASP	-1	-0.679	-0.822	23.653	0.305	0.305	0.000	0.000	0.000	0.000
217	A	230	MET	0	-0.042	-0.037	25.736	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	231	ARG	1	0.811	0.886	23.256	-0.300	-0.300	0.000	0.000	0.000	0.000
219	A	232	TRP	0	0.011	0.007	29.235	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.020	-0.017	31.214	0.014	0.014	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.045	-0.041	31.374	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.739	-0.810	33.809	0.151	0.151	0.000	0.000	0.000	0.000
223	A	236	GLY	0	-0.036	-0.011	36.275	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	237	SER	0	-0.015	-0.038	37.513	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	LYS	1	0.846	0.907	34.576	-0.151	-0.151	0.000	0.000	0.000	0.000
226	A	239	LEU	0	-0.014	0.004	32.545	0.007	0.007	0.000	0.000	0.000	0.000
227	A	240	ALA	0	0.001	0.005	28.780	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	241	VAL	0	0.000	-0.008	28.824	0.004	0.004	0.000	0.000	0.000	0.000
229	A	242	VAL	0	0.018	0.013	23.292	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	SER	0	-0.005	0.001	26.596	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	244	ASP	-1	-0.703	-0.830	24.275	0.143	0.143	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.817	0.898	25.048	-0.107	-0.107	0.000	0.000	0.000	0.000
233	A	246	TRP	0	0.023	-0.002	20.565	0.011	0.011	0.000	0.000	0.000	0.000
234	A	247	THR	0	-0.081	-0.024	24.729	0.004	0.004	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.014	0.012	25.452	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	HIS	0	-0.015	-0.021	27.743	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	250	VAL	0	0.018	-0.004	30.866	0.013	0.013	0.000	0.000	0.000	0.000
238	A	251	PHE	0	-0.011	-0.013	33.199	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	252	GLU	-1	-0.775	-0.874	36.612	0.141	0.141	0.000	0.000	0.000	0.000
240	A	253	VAL	0	-0.010	0.014	38.188	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	254	PHE	0	0.019	0.001	40.833	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	255	ASN	0	0.019	0.005	41.536	0.006	0.006	0.000	0.000	0.000	0.000
243	A	276	GLU	-1	-0.913	-0.966	42.140	0.100	0.100	0.000	0.000	0.000	0.000
244	A	277	TRP	0	0.010	-0.008	39.189	0.004	0.004	0.000	0.000	0.000	0.000
245	A	278	SER	0	-0.018	-0.025	35.165	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	279	ILE	0	0.008	0.025	36.333	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	280	CYS	0	-0.025	0.000	32.999	0.004	0.004	0.000	0.000	0.000	0.000
248	A	281	ASN	0	0.008	0.020	31.906	0.005	0.005	0.000	0.000	0.000	0.000
249	A	282	PHE	0	0.021	0.013	24.970	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	LYS	1	0.956	0.984	26.736	-0.130	-0.130	0.000	0.000	0.000	0.000
251	A	284	LEU	0	0.038	0.025	21.808	0.012	0.012	0.000	0.000	0.000	0.000
252	A	285	LYS	1	0.969	0.992	19.778	-0.278	-0.278	0.000	0.000	0.000	0.000
253	A	286	VAL	0	-0.002	0.013	18.120	0.064	0.064	0.000	0.000	0.000	0.000
254	A	287	SER	0	-0.021	-0.019	14.842	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	288	LYS	1	1.008	0.979	16.680	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.046	0.046	13.199	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	290	SER	0	-0.077	-0.034	13.637	0.098	0.098	0.000	0.000	0.000	0.000
258	A	291	ASN	0	0.027	0.005	15.801	0.009	0.009	0.000	0.000	0.000	0.000
259	A	292	ASP	-1	-0.757	-0.859	16.665	0.367	0.367	0.000	0.000	0.000	0.000
260	A	293	CYS	0	-0.088	-0.040	17.149	0.042	0.042	0.000	0.000	0.000	0.000
261	A	294	LYS	1	0.849	0.933	18.949	-0.445	-0.445	0.000	0.000	0.000	0.000
262	A	295	ILE	0	-0.012	-0.004	20.599	0.040	0.040	0.000	0.000	0.000	0.000
263	A	296	ALA	0	0.029	0.020	22.882	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	297	TRP	0	-0.012	-0.015	24.603	0.006	0.006	0.000	0.000	0.000	0.000
265	A	298	ILE	0	-0.034	-0.015	23.893	0.001	0.001	0.000	0.000	0.000	0.000
266	A	299	SER	0	-0.004	-0.008	27.110	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	300	ASP	-1	-0.815	-0.913	30.850	0.192	0.192	0.000	0.000	0.000	0.000
268	A	301	THR	0	-0.014	-0.004	32.465	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	302	GLY	0	0.012	0.008	28.796	0.000	0.000	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.026	-0.009	25.729	0.000	0.000	0.000	0.000	0.000	0.000
271	A	304	VAL	0	0.002	-0.002	19.467	0.016	0.016	0.000	0.000	0.000	0.000
272	A	305	ILE	0	-0.014	0.003	19.746	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	306	VAL	0	0.003	0.004	14.827	0.054	0.054	0.000	0.000	0.000	0.000
274	A	307	TRP	0	-0.010	-0.021	14.052	-0.099	-0.099	0.000	0.000	0.000	0.000
275	A	308	PRO	0	0.041	0.027	12.186	0.223	0.223	0.000	0.000	0.000	0.000
276	A	309	ASN	0	-0.009	-0.033	9.756	0.375	0.375	0.000	0.000	0.000	0.000
277	A	310	ARG	1	0.801	0.900	8.815	-0.515	-0.515	0.000	0.000	0.000	0.000
278	A	311	ARG	1	0.883	0.945	5.518	-3.132	-3.132	0.000	0.000	0.000	0.000
279	A	312	LEU	0	-0.008	0.002	9.356	0.026	0.026	0.000	0.000	0.000	0.000
280	A	313	ALA	0	0.010	0.007	12.569	-0.083	-0.083	0.000	0.000	0.000	0.000
281	A	314	ASP	-1	-0.803	-0.878	16.132	0.508	0.508	0.000	0.000	0.000	0.000
282	A	315	THR	0	-0.008	-0.005	19.207	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	316	PHE	0	0.007	-0.023	22.096	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	317	LYS	1	0.840	0.926	25.566	-0.191	-0.191	0.000	0.000	0.000	0.000
285	A	318	LEU	0	-0.010	-0.001	29.192	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	319	ASN	0	-0.029	-0.014	32.255	0.002	0.002	0.000	0.000	0.000	0.000
287	A	320	TYR	0	0.016	-0.005	35.198	0.001	0.001	0.000	0.000	0.000	0.000
288	A	321	ASN	0	0.014	0.011	38.943	0.002	0.002	0.000	0.000	0.000	0.000
289	A	322	ASP	-1	-0.920	-0.966	41.964	0.103	0.103	0.000	0.000	0.000	0.000
290	A	323	ASP	-1	-0.949	-0.958	45.117	0.079	0.079	0.000	0.000	0.000	0.000
291	A	324	GLU	-1	-0.954	-0.995	44.323	0.081	0.081	0.000	0.000	0.000	0.000
292	A	325	HIS	0	-0.043	-0.002	44.687	0.002	0.002	0.000	0.000	0.000	0.000
293	A	326	VAL	0	-0.010	0.011	40.825	0.001	0.001	0.000	0.000	0.000	0.000
294	A	327	TRP	0	0.007	-0.020	36.580	0.009	0.009	0.000	0.000	0.000	0.000
295	A	328	TRP	0	-0.015	-0.029	33.025	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	329	LEU	0	0.010	0.001	28.865	0.009	0.009	0.000	0.000	0.000	0.000
297	A	330	GLN	0	-0.017	-0.017	28.529	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	331	LEU	0	-0.052	-0.014	21.053	0.013	0.013	0.000	0.000	0.000	0.000
299	A	332	ASN	0	0.015	0.004	24.758	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	333	GLN	0	0.006	0.006	20.070	0.027	0.027	0.000	0.000	0.000	0.000
301	A	334	ARG	1	0.806	0.892	15.679	-0.550	-0.550	0.000	0.000	0.000	0.000
302	A	335	ASN	0	0.003	0.008	15.080	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	336	GLU	-1	-0.883	-0.948	8.615	1.630	1.630	0.000	0.000	0.000	0.000
304	A	337	ILE	0	-0.043	-0.025	10.032	-0.107	-0.107	0.000	0.000	0.000	0.000
305	A	338	PRO	0	0.003	0.016	7.685	-0.143	-0.143	0.000	0.000	0.000	0.000

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