FMO DATABASE

FMODB ID: VR151

Calculation Name: 4QPV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QPV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3925515.087061
FMO2-HF: Nuclear repulsion	3814709.627306
FMO2-HF: Total energy	-110805.459755
FMO2-MP2: Total energy	-111130.546169

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:39:SER)

Summations of interaction energy for fragment #1(A:39: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.
-1.409	0.872	-0.014	-1.067	-1.199	0.003

Interaction energy analysis for fragmet #1(A:39:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.004

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	41	PRO	0	0.001	0.018	3.867	-1.041	1.172	-0.013	-1.064	-1.136	0.003
4	A	42	GLU	-1	-0.905	-0.945	5.741	-0.690	-0.622	-0.001	-0.003	-0.063	0.000
5	A	43	GLU	-1	-0.921	-0.960	8.842	-0.244	-0.244	0.000	0.000	0.000	0.000
6	A	44	MET	0	-0.064	-0.024	7.786	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.894	-0.957	11.726	-0.185	-0.185	0.000	0.000	0.000	0.000
8	A	46	ALA	0	0.038	-0.002	14.710	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	47	SER	0	-0.022	-0.012	17.006	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.931	0.960	12.564	0.240	0.240	0.000	0.000	0.000	0.000
11	A	49	TYR	0	-0.001	0.006	11.012	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	50	VAL	0	-0.026	-0.003	11.711	0.061	0.061	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.049	0.015	12.889	0.046	0.046	0.000	0.000	0.000	0.000
14	A	52	GLN	0	0.000	0.014	7.233	0.187	0.187	0.000	0.000	0.000	0.000
15	A	53	GLY	0	0.050	0.001	7.459	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	54	PHE	0	-0.033	0.007	8.031	0.065	0.065	0.000	0.000	0.000	0.000
17	A	55	GLN	0	-0.050	-0.025	11.227	0.069	0.069	0.000	0.000	0.000	0.000
18	A	56	PRO	0	0.075	0.046	13.113	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	57	PRO	0	-0.044	-0.043	16.086	0.006	0.006	0.000	0.000	0.000	0.000
20	A	58	ALA	0	0.025	0.034	16.232	0.010	0.010	0.000	0.000	0.000	0.000
21	A	59	GLU	-1	-0.864	-0.911	16.534	0.004	0.004	0.000	0.000	0.000	0.000
22	A	60	LYS	1	0.932	0.947	13.066	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.853	-0.924	16.031	0.104	0.104	0.000	0.000	0.000	0.000
24	A	62	ALA	0	0.071	0.047	19.100	0.010	0.010	0.000	0.000	0.000	0.000
25	A	63	ILE	0	-0.025	-0.019	12.464	0.012	0.012	0.000	0.000	0.000	0.000
26	A	64	GLU	-1	-0.951	-0.962	15.801	0.280	0.280	0.000	0.000	0.000	0.000
27	A	65	PHE	0	0.007	-0.002	16.706	0.005	0.005	0.000	0.000	0.000	0.000
28	A	66	SER	0	-0.034	-0.044	16.722	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	67	LYS	1	0.938	0.973	10.943	-0.327	-0.327	0.000	0.000	0.000	0.000
30	A	68	LYS	1	0.938	0.971	17.479	-0.206	-0.206	0.000	0.000	0.000	0.000
31	A	69	HIS	1	0.870	0.945	20.599	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	70	LYS	1	1.055	1.039	18.142	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	71	ASP	-1	-0.878	-0.941	21.557	0.067	0.067	0.000	0.000	0.000	0.000
34	A	72	LYS	1	0.766	0.886	24.875	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	73	ILE	0	0.040	0.016	22.313	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	74	ALA	0	0.034	0.016	23.784	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	75	LYS	1	0.946	0.987	25.492	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	76	ARG	1	0.820	0.899	28.735	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	77	GLY	0	0.058	0.023	27.483	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	78	GLU	-1	-0.872	-0.944	27.701	0.011	0.011	0.000	0.000	0.000	0.000
41	A	79	GLN	0	-0.039	-0.014	30.511	0.000	0.000	0.000	0.000	0.000	0.000
42	A	80	PHE	0	0.042	0.021	31.292	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.035	0.002	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	82	MET	0	-0.018	0.012	33.624	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	83	ASP	-1	-0.840	-0.931	36.496	0.006	0.006	0.000	0.000	0.000	0.000
46	A	84	ASN	0	-0.036	-0.023	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	85	PHE	0	0.016	-0.003	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	86	GLY	0	-0.027	0.007	38.109	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	87	LEU	0	-0.017	-0.005	35.395	0.000	0.000	0.000	0.000	0.000	0.000
50	A	88	LYS	1	0.928	0.957	33.834	0.000	0.000	0.000	0.000	0.000	0.000
51	A	89	VAL	0	0.005	0.010	29.388	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.925	0.960	26.223	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	91	ALA	0	-0.008	-0.008	23.571	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	92	THR	0	-0.090	-0.066	21.122	0.007	0.007	0.000	0.000	0.000	0.000
55	A	93	ASN	0	-0.075	-0.057	15.160	0.017	0.017	0.000	0.000	0.000	0.000
56	A	94	VAL	0	-0.032	0.004	18.016	0.001	0.001	0.000	0.000	0.000	0.000
57	A	95	VAL	0	-0.020	0.002	15.216	0.011	0.011	0.000	0.000	0.000	0.000
58	A	96	GLY	0	0.034	0.012	16.231	0.004	0.004	0.000	0.000	0.000	0.000
59	A	97	SER	0	-0.072	-0.056	17.514	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	98	GLY	0	0.052	0.025	20.014	0.006	0.006	0.000	0.000	0.000	0.000
61	A	99	ASP	-1	-0.913	-0.966	20.819	0.013	0.013	0.000	0.000	0.000	0.000
62	A	100	GLY	0	0.009	0.010	23.044	0.011	0.011	0.000	0.000	0.000	0.000
63	A	101	VAL	0	-0.072	-0.053	20.709	0.008	0.008	0.000	0.000	0.000	0.000
64	A	102	GLU	-1	-0.813	-0.868	20.647	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	103	VAL	0	-0.068	-0.026	20.929	0.005	0.005	0.000	0.000	0.000	0.000
66	A	104	PHE	0	0.043	0.011	19.445	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	105	VAL	0	-0.014	-0.015	22.797	0.008	0.008	0.000	0.000	0.000	0.000
68	A	106	HIS	0	-0.005	-0.028	25.569	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	107	CYS	0	-0.031	-0.021	27.238	0.008	0.008	0.000	0.000	0.000	0.000
70	A	108	ASP	-1	-0.891	-0.947	31.018	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	109	ASP	-1	-0.837	-0.900	33.221	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	110	HIS	0	-0.081	-0.058	36.481	0.000	0.000	0.000	0.000	0.000	0.000
73	A	111	ASP	-1	-0.832	-0.924	37.427	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	112	ILE	0	-0.065	-0.023	35.413	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	113	VAL	0	0.001	-0.002	30.952	0.001	0.001	0.000	0.000	0.000	0.000
76	A	114	PHE	0	-0.021	-0.023	29.798	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	115	ASN	0	0.013	0.035	23.823	0.005	0.005	0.000	0.000	0.000	0.000
78	A	116	ALA	0	-0.005	0.004	26.407	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.055	-0.061	23.480	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	118	ILE	0	0.020	0.030	25.411	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	119	PRO	0	0.024	0.019	24.886	0.004	0.004	0.000	0.000	0.000	0.000
82	A	120	PHE	0	-0.018	-0.030	25.327	0.003	0.003	0.000	0.000	0.000	0.000
83	A	121	ASP	-1	-0.790	-0.881	25.720	0.008	0.008	0.000	0.000	0.000	0.000
84	A	122	LYS	1	0.889	0.914	22.841	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	123	SER	0	0.049	0.023	26.611	0.005	0.005	0.000	0.000	0.000	0.000
86	A	124	ILE	0	0.005	0.025	26.898	0.001	0.001	0.000	0.000	0.000	0.000
87	A	125	ILE	0	-0.089	-0.065	26.471	0.002	0.002	0.000	0.000	0.000	0.000
88	A	126	GLU	-1	-0.934	-0.968	29.668	0.036	0.036	0.000	0.000	0.000	0.000
89	A	127	SER	0	-0.004	0.008	33.176	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.820	-0.910	33.866	0.035	0.035	0.000	0.000	0.000	0.000
91	A	129	SER	0	-0.033	-0.012	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	130	SER	0	-0.058	-0.030	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	131	LEU	0	0.023	0.007	32.441	0.001	0.001	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.924	0.976	36.575	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	133	SER	0	0.003	-0.005	36.332	0.001	0.001	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.939	-0.979	38.576	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	135	ASP	-1	-0.909	-0.955	35.287	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	136	LYS	1	0.910	0.941	38.713	0.009	0.009	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.002	0.020	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.880	-0.952	35.453	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	139	ASP	-1	-0.903	-0.942	31.485	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	140	MET	0	-0.037	0.002	33.015	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	141	SER	0	0.032	0.004	35.437	0.000	0.000	0.000	0.000	0.000	0.000
104	A	142	THR	0	-0.028	-0.021	31.173	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	143	LEU	0	-0.026	-0.005	29.971	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	144	VAL	0	-0.008	-0.008	32.771	0.000	0.000	0.000	0.000	0.000	0.000
107	A	145	GLY	0	0.031	0.012	35.613	0.000	0.000	0.000	0.000	0.000	0.000
108	A	146	THR	0	-0.037	-0.014	29.278	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	147	VAL	0	-0.022	-0.012	32.408	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	148	LEU	0	-0.009	-0.003	34.211	0.001	0.001	0.000	0.000	0.000	0.000
111	A	149	SER	0	-0.038	-0.018	32.805	0.001	0.001	0.000	0.000	0.000	0.000
112	A	150	GLY	0	0.046	0.021	34.602	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	151	PHE	0	-0.018	-0.032	35.107	0.002	0.002	0.000	0.000	0.000	0.000
114	A	152	GLU	-1	-0.831	-0.917	37.568	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	153	TYR	0	-0.073	-0.072	35.087	0.001	0.001	0.000	0.000	0.000	0.000
116	A	154	ARG	1	0.865	0.938	37.230	0.016	0.016	0.000	0.000	0.000	0.000
117	A	155	ALA	0	-0.069	-0.039	39.755	0.001	0.001	0.000	0.000	0.000	0.000
118	A	156	HIS	1	0.815	0.917	40.199	0.031	0.031	0.000	0.000	0.000	0.000
119	A	157	LYS	1	0.955	1.002	36.789	0.025	0.025	0.000	0.000	0.000	0.000
120	A	158	GLU	-1	-0.930	-0.962	38.953	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	159	GLU	-1	-0.875	-0.952	40.439	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	160	LEU	0	0.004	-0.002	35.850	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	161	ASP	-1	-0.798	-0.871	35.556	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	162	ASN	0	-0.021	-0.024	36.213	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	163	LEU	0	-0.017	-0.004	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.048	-0.034	30.775	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	165	GLU	-1	-0.922	-0.952	32.585	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	166	VAL	0	0.028	0.008	34.525	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	167	LEU	0	-0.024	-0.012	30.861	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	168	LYS	1	0.955	1.002	29.025	0.048	0.048	0.000	0.000	0.000	0.000
131	A	169	GLU	-1	-0.947	-0.968	31.215	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	170	TYR	0	-0.037	-0.018	33.706	0.002	0.002	0.000	0.000	0.000	0.000
133	A	171	LYS	1	0.957	1.004	25.772	0.080	0.080	0.000	0.000	0.000	0.000
134	A	172	SER	0	-0.037	-0.023	29.423	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	173	LYS	1	0.922	0.966	30.838	0.048	0.048	0.000	0.000	0.000	0.000
136	A	174	TYR	0	-0.028	-0.055	32.387	0.001	0.001	0.000	0.000	0.000	0.000
137	A	175	LYS	1	0.919	0.976	28.039	0.069	0.069	0.000	0.000	0.000	0.000
138	A	176	TYR	0	-0.015	-0.029	25.935	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	177	THR	0	-0.040	-0.032	21.729	0.003	0.003	0.000	0.000	0.000	0.000
140	A	178	GLY	0	0.070	0.044	23.848	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	TYR	0	-0.053	-0.038	18.500	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	180	THR	0	0.019	-0.019	16.526	0.019	0.019	0.000	0.000	0.000	0.000
143	A	181	GLU	-1	-0.861	-0.943	19.496	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	182	ASN	0	-0.027	-0.028	16.220	0.021	0.021	0.000	0.000	0.000	0.000
145	A	183	ALA	0	-0.017	0.007	16.418	0.002	0.002	0.000	0.000	0.000	0.000
146	A	184	ILE	0	-0.008	0.012	17.433	0.004	0.004	0.000	0.000	0.000	0.000
147	A	185	MET	0	0.018	0.030	20.564	0.010	0.010	0.000	0.000	0.000	0.000
148	A	186	LYS	1	0.903	0.962	14.842	0.086	0.086	0.000	0.000	0.000	0.000
149	A	187	THR	0	-0.065	-0.037	14.925	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	188	GLN	0	-0.064	-0.020	18.013	0.008	0.008	0.000	0.000	0.000	0.000
151	A	189	ASN	0	-0.048	-0.036	21.649	0.002	0.002	0.000	0.000	0.000	0.000
152	A	190	SER	0	0.059	0.031	24.703	0.001	0.001	0.000	0.000	0.000	0.000
153	A	191	GLY	0	0.069	0.041	27.577	0.004	0.004	0.000	0.000	0.000	0.000
154	A	192	PHE	0	-0.033	-0.012	28.581	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	193	ARG	1	0.908	0.938	23.940	0.086	0.086	0.000	0.000	0.000	0.000
156	A	194	ASN	0	0.042	0.030	26.700	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	195	GLU	-1	-0.937	-0.985	23.060	-0.093	-0.093	0.000	0.000	0.000	0.000
158	A	196	TYR	0	-0.013	-0.012	24.764	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	197	TYR	0	0.016	0.009	27.589	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	198	TYR	0	-0.028	0.002	27.638	0.000	0.000	0.000	0.000	0.000	0.000
161	A	199	LEU	0	0.007	0.009	29.690	0.001	0.001	0.000	0.000	0.000	0.000
162	A	200	THR	0	-0.008	0.009	32.339	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	201	ALA	0	-0.006	-0.004	34.167	0.002	0.002	0.000	0.000	0.000	0.000
164	A	202	ILE	0	0.014	0.008	36.674	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	203	PRO	0	0.002	0.001	36.646	0.002	0.002	0.000	0.000	0.000	0.000
166	A	204	TYR	0	0.008	-0.003	38.528	0.001	0.001	0.000	0.000	0.000	0.000
167	A	205	THR	0	0.056	0.022	39.639	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	LEU	0	0.050	0.012	38.355	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	ASP	-1	-0.909	-0.948	41.041	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	208	GLU	-1	-0.896	-0.956	43.938	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	209	TYR	0	-0.010	-0.016	39.174	0.000	0.000	0.000	0.000	0.000	0.000
172	A	210	LYS	1	0.827	0.916	41.085	0.007	0.007	0.000	0.000	0.000	0.000
173	A	211	ARG	1	0.914	0.969	44.701	0.013	0.013	0.000	0.000	0.000	0.000
174	A	212	TYR	0	-0.044	-0.040	46.149	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	PHE	0	0.018	0.006	42.257	0.000	0.000	0.000	0.000	0.000	0.000
176	A	214	GLN	0	0.071	0.051	41.933	0.000	0.000	0.000	0.000	0.000	0.000
177	A	215	PRO	0	-0.053	-0.040	43.524	0.001	0.001	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.005	0.012	44.724	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	ILE	0	-0.015	0.004	40.192	0.000	0.000	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.935	0.955	43.308	0.002	0.002	0.000	0.000	0.000	0.000
181	A	219	GLU	-1	-0.863	-0.876	45.739	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.839	-0.908	46.577	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.794	-0.924	44.452	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	222	LYS	1	0.853	0.922	47.104	0.012	0.012	0.000	0.000	0.000	0.000
185	A	223	SER	0	0.000	-0.017	50.424	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	224	PHE	0	0.001	0.006	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	225	ARG	1	0.943	0.960	45.766	0.018	0.018	0.000	0.000	0.000	0.000
188	A	226	ASP	-1	-0.927	-0.964	47.647	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	227	GLY	0	0.014	0.002	49.047	0.000	0.000	0.000	0.000	0.000	0.000
190	A	228	MET	0	-0.010	-0.004	41.683	0.000	0.000	0.000	0.000	0.000	0.000
191	A	229	ARG	1	0.869	0.958	46.746	0.017	0.017	0.000	0.000	0.000	0.000
192	A	230	ASN	0	-0.012	-0.017	49.551	0.000	0.000	0.000	0.000	0.000	0.000
193	A	231	SER	0	0.008	0.003	45.808	0.000	0.000	0.000	0.000	0.000	0.000
194	A	232	LYS	1	0.917	0.954	43.174	0.026	0.026	0.000	0.000	0.000	0.000
195	A	233	LYS	1	0.928	0.976	48.294	0.016	0.016	0.000	0.000	0.000	0.000
196	A	234	GLN	0	-0.083	-0.049	51.059	0.000	0.000	0.000	0.000	0.000	0.000
197	A	235	LEU	0	-0.005	0.006	45.404	0.001	0.001	0.000	0.000	0.000	0.000
198	A	236	LYS	1	0.845	0.934	48.581	0.017	0.017	0.000	0.000	0.000	0.000
199	A	237	ASP	-1	-0.780	-0.866	44.283	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	238	LYS	1	0.890	0.922	47.455	0.023	0.023	0.000	0.000	0.000	0.000
201	A	239	SER	0	-0.064	-0.027	43.337	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	240	ARG	1	0.883	0.931	42.828	0.031	0.031	0.000	0.000	0.000	0.000
203	A	241	PRO	0	0.028	0.022	38.351	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	242	TYR	0	-0.045	-0.028	35.848	0.000	0.000	0.000	0.000	0.000	0.000
205	A	243	VAL	0	-0.015	-0.012	33.650	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.024	0.012	30.172	0.001	0.001	0.000	0.000	0.000	0.000
207	A	245	THR	0	0.008	-0.001	29.862	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	246	THR	0	-0.064	-0.037	24.411	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	247	LEU	0	-0.020	0.013	25.133	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	248	PHE	0	-0.019	-0.006	19.744	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	249	SER	0	0.043	0.024	23.394	0.004	0.004	0.000	0.000	0.000	0.000
212	A	250	THR	0	-0.028	-0.033	22.677	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	251	LYS	1	0.782	0.883	23.665	0.086	0.086	0.000	0.000	0.000	0.000
214	A	252	ASP	-1	-0.880	-0.944	21.766	-0.140	-0.140	0.000	0.000	0.000	0.000
215	A	253	ASN	0	-0.014	-0.005	22.313	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	254	PHE	0	0.013	0.006	24.038	0.006	0.006	0.000	0.000	0.000	0.000
217	A	255	THR	0	0.026	0.016	25.460	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	256	LYS	1	0.997	0.978	28.069	0.092	0.092	0.000	0.000	0.000	0.000
219	A	257	ASP	-1	-0.866	-0.938	30.472	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	258	ASN	0	-0.055	-0.032	28.670	0.003	0.003	0.000	0.000	0.000	0.000
221	A	259	THR	0	0.003	0.001	29.347	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.016	0.016	32.007	0.002	0.002	0.000	0.000	0.000	0.000
223	A	261	ASP	-1	-0.869	-0.937	34.727	-0.056	-0.056	0.000	0.000	0.000	0.000
224	A	262	GLU	-1	-0.870	-0.927	32.884	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	263	MET	0	-0.022	-0.010	31.554	0.001	0.001	0.000	0.000	0.000	0.000
226	A	264	ILE	0	0.019	0.014	35.089	0.002	0.002	0.000	0.000	0.000	0.000
227	A	265	ASP	-1	-0.848	-0.902	38.538	-0.046	-0.046	0.000	0.000	0.000	0.000
228	A	266	PHE	0	0.003	-0.005	32.872	0.003	0.003	0.000	0.000	0.000	0.000
229	A	267	SER	0	0.015	0.000	37.677	0.003	0.003	0.000	0.000	0.000	0.000
230	A	268	GLU	-1	-0.845	-0.918	39.265	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	269	VAL	0	-0.091	-0.043	39.722	0.003	0.003	0.000	0.000	0.000	0.000
232	A	270	LEU	0	-0.006	-0.010	36.113	0.003	0.003	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.867	0.936	40.661	0.046	0.046	0.000	0.000	0.000	0.000
234	A	272	LYS	1	0.906	0.954	43.982	0.037	0.037	0.000	0.000	0.000	0.000
235	A	273	LYS	1	0.898	0.970	40.670	0.042	0.042	0.000	0.000	0.000	0.000
236	A	274	LYS	1	0.962	0.971	44.018	0.027	0.027	0.000	0.000	0.000	0.000
237	A	275	ASN	0	0.019	0.018	41.929	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	ILE	0	0.034	0.044	39.340	0.000	0.000	0.000	0.000	0.000	0.000
239	A	277	PRO	0	0.069	0.029	38.744	0.001	0.001	0.000	0.000	0.000	0.000
240	A	278	HIS	1	0.819	0.899	41.931	0.033	0.033	0.000	0.000	0.000	0.000
241	A	279	ASP	-1	-0.907	-0.948	44.224	-0.030	-0.030	0.000	0.000	0.000	0.000
242	A	280	LEU	0	0.022	0.015	39.018	0.001	0.001	0.000	0.000	0.000	0.000
243	A	281	ASN	0	0.024	0.018	39.571	0.001	0.001	0.000	0.000	0.000	0.000
244	A	282	VAL	0	-0.020	-0.003	36.418	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	283	SER	0	-0.014	-0.006	34.858	0.000	0.000	0.000	0.000	0.000	0.000
246	A	284	LEU	0	0.010	0.001	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	285	GLN	0	-0.002	-0.008	28.806	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	286	ILE	0	0.001	-0.006	26.896	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	287	SER	0	0.029	0.038	23.169	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	288	ASN	0	0.097	0.047	19.598	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	289	LYS	1	0.928	0.954	17.803	0.160	0.160	0.000	0.000	0.000	0.000
252	A	290	TYR	0	0.000	0.013	14.330	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	291	ILE	0	-0.017	-0.002	14.188	0.026	0.026	0.000	0.000	0.000	0.000
254	A	292	ASN	0	0.077	0.038	13.125	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	293	THR	0	-0.002	-0.031	8.358	0.033	0.033	0.000	0.000	0.000	0.000
256	A	294	LYS	1	0.970	1.013	10.030	0.261	0.261	0.000	0.000	0.000	0.000
257	A	295	ARG	1	0.853	0.904	11.519	0.216	0.216	0.000	0.000	0.000	0.000
258	A	296	PRO	0	0.077	0.067	14.436	0.006	0.006	0.000	0.000	0.000	0.000
259	A	297	ASN	0	0.027	0.011	16.693	0.026	0.026	0.000	0.000	0.000	0.000
260	A	298	TYR	0	0.050	-0.003	20.071	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	299	SER	0	-0.018	-0.027	22.329	0.003	0.003	0.000	0.000	0.000	0.000
262	A	300	LYS	1	0.883	0.945	20.888	0.117	0.117	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.806	0.917	19.590	0.167	0.167	0.000	0.000	0.000	0.000
264	A	302	GLU	-1	-0.946	-0.959	22.760	-0.109	-0.109	0.000	0.000	0.000	0.000
265	A	303	VAL	0	-0.021	-0.017	25.290	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	304	ILE	0	-0.051	-0.013	27.742	0.004	0.004	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.856	-0.942	30.921	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	306	VAL	0	-0.037	-0.016	33.412	0.003	0.003	0.000	0.000	0.000	0.000
269	A	307	GLY	0	0.034	0.029	36.568	0.000	0.000	0.000	0.000	0.000	0.000
270	A	308	VAL	0	-0.030	-0.016	37.495	0.001	0.001	0.000	0.000	0.000	0.000
271	A	309	PHE	0	-0.045	-0.034	40.269	0.003	0.003	0.000	0.000	0.000	0.000
272	A	310	ASN	0	-0.026	-0.022	40.874	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	HIS	0	-0.027	-0.014	43.527	0.003	0.003	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.907	-0.926	41.062	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER)