FMO DATABASE

FMODB ID: 14G7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3931258.192406
FMO2-HF: Nuclear repulsion	3820451.363821
FMO2-HF: Total energy	-110806.828585
FMO2-MP2: Total energy	-111132.131829

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.
0.093	2.308	-0.011	-1.076	-1.129	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 : 0.009 / q_NPA : 0.009

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	0.009	0.022	3.867	-0.245	1.970	-0.011	-1.076	-1.129	0.003
4	A	42	GLU	-1	-0.902	-0.947	5.926	-0.191	-0.191	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.934	-0.967	8.636	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	44	MET	0	-0.045	-0.016	8.061	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	45	GLU	-1	-0.791	-0.888	12.020	-0.300	-0.300	0.000	0.000	0.000	0.000
8	A	46	ALA	0	0.038	0.000	14.834	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	47	SER	0	-0.022	-0.010	17.158	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	48	LYS	1	0.828	0.890	12.777	0.436	0.436	0.000	0.000	0.000	0.000
11	A	49	TYR	0	-0.007	0.000	11.061	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	50	VAL	0	-0.029	-0.013	11.849	0.104	0.104	0.000	0.000	0.000	0.000
13	A	51	GLY	0	0.048	0.017	12.899	0.046	0.046	0.000	0.000	0.000	0.000
14	A	52	GLN	0	0.006	0.019	7.428	0.269	0.269	0.000	0.000	0.000	0.000
15	A	53	GLY	0	0.042	-0.001	7.474	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	54	PHE	0	-0.028	0.009	8.047	0.220	0.220	0.000	0.000	0.000	0.000
17	A	55	GLN	0	-0.056	-0.049	11.278	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	56	PRO	0	0.084	0.067	13.129	0.052	0.052	0.000	0.000	0.000	0.000
19	A	57	PRO	0	-0.034	-0.025	16.103	0.014	0.014	0.000	0.000	0.000	0.000
20	A	58	ALA	0	0.019	0.029	16.237	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	59	GLU	-1	-0.836	-0.904	16.621	0.122	0.122	0.000	0.000	0.000	0.000
22	A	60	LYS	1	0.924	0.954	13.568	-0.277	-0.277	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.819	-0.896	16.039	0.014	0.014	0.000	0.000	0.000	0.000
24	A	62	ALA	0	0.061	0.047	19.066	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	63	ILE	0	-0.001	-0.005	12.492	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	64	GLU	-1	-0.839	-0.888	15.274	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	65	PHE	0	0.016	-0.001	16.708	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	66	SER	0	-0.035	-0.038	16.760	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	67	LYS	1	0.867	0.930	12.243	0.025	0.025	0.000	0.000	0.000	0.000
30	A	68	LYS	1	0.858	0.919	17.479	0.005	0.005	0.000	0.000	0.000	0.000
31	A	69	HIS	1	0.880	0.947	20.596	0.048	0.048	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.991	0.999	18.495	0.193	0.193	0.000	0.000	0.000	0.000
33	A	71	ASP	-1	-0.841	-0.916	21.557	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	72	LYS	1	0.769	0.893	24.874	0.054	0.054	0.000	0.000	0.000	0.000
35	A	73	ILE	0	0.038	0.016	22.414	0.004	0.004	0.000	0.000	0.000	0.000
36	A	74	ALA	0	0.032	0.017	23.757	0.001	0.001	0.000	0.000	0.000	0.000
37	A	75	LYS	1	0.847	0.922	25.496	0.068	0.068	0.000	0.000	0.000	0.000
38	A	76	ARG	1	0.826	0.900	28.739	0.054	0.054	0.000	0.000	0.000	0.000
39	A	77	GLY	0	0.063	0.026	27.490	0.005	0.005	0.000	0.000	0.000	0.000
40	A	78	GLU	-1	-0.803	-0.878	27.779	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	79	GLN	0	-0.019	-0.006	30.516	0.003	0.003	0.000	0.000	0.000	0.000
42	A	80	PHE	0	0.046	0.023	31.303	0.004	0.004	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.053	0.014	28.807	0.004	0.004	0.000	0.000	0.000	0.000
44	A	82	MET	0	-0.011	0.015	33.632	0.004	0.004	0.000	0.000	0.000	0.000
45	A	83	ASP	-1	-0.820	-0.906	36.501	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	84	ASN	0	-0.048	-0.036	35.471	0.008	0.008	0.000	0.000	0.000	0.000
47	A	85	PHE	0	0.024	0.000	33.413	0.002	0.002	0.000	0.000	0.000	0.000
48	A	86	GLY	0	-0.015	0.014	38.119	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	LEU	0	-0.025	-0.013	35.467	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	88	LYS	1	0.848	0.924	33.931	0.087	0.087	0.000	0.000	0.000	0.000
51	A	89	VAL	0	0.002	0.008	29.445	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.828	0.885	26.433	0.140	0.140	0.000	0.000	0.000	0.000
53	A	91	ALA	0	-0.015	-0.014	23.639	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	92	THR	0	-0.068	-0.053	21.078	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	93	ASN	0	-0.071	-0.058	15.248	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	94	VAL	0	-0.039	0.003	18.044	0.031	0.031	0.000	0.000	0.000	0.000
57	A	95	VAL	0	-0.007	0.005	15.210	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	96	GLY	0	0.035	0.014	16.241	0.025	0.025	0.000	0.000	0.000	0.000
59	A	97	SER	0	-0.063	-0.062	17.527	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	98	GLY	0	0.041	0.023	20.028	0.007	0.007	0.000	0.000	0.000	0.000
61	A	99	ASP	-1	-0.914	-0.969	20.832	0.011	0.011	0.000	0.000	0.000	0.000
62	A	100	GLY	0	0.010	0.009	23.060	0.002	0.002	0.000	0.000	0.000	0.000
63	A	101	VAL	0	-0.067	-0.051	20.710	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	102	GLU	-1	-0.813	-0.865	20.651	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	103	VAL	0	-0.063	-0.021	20.939	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	104	PHE	0	0.040	0.009	19.628	0.006	0.006	0.000	0.000	0.000	0.000
67	A	105	VAL	0	-0.016	-0.016	22.807	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	106	HIS	0	0.005	-0.013	25.546	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	107	CYS	0	-0.028	-0.019	27.246	0.008	0.008	0.000	0.000	0.000	0.000
70	A	108	ASP	-1	-0.868	-0.937	31.025	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	109	ASP	-1	-0.803	-0.897	33.227	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	110	HIS	0	-0.078	-0.046	36.488	0.007	0.007	0.000	0.000	0.000	0.000
73	A	111	ASP	-1	-0.814	-0.924	37.442	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	112	ILE	0	-0.044	-0.008	35.463	0.000	0.000	0.000	0.000	0.000	0.000
75	A	113	VAL	0	-0.006	-0.007	30.898	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	114	PHE	0	-0.028	-0.029	29.789	0.004	0.004	0.000	0.000	0.000	0.000
77	A	115	ASN	0	0.002	0.023	23.635	0.002	0.002	0.000	0.000	0.000	0.000
78	A	116	ALA	0	-0.007	-0.001	26.421	0.010	0.010	0.000	0.000	0.000	0.000
79	A	117	SER	0	-0.037	-0.043	23.459	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	118	ILE	0	0.005	0.021	25.424	0.010	0.010	0.000	0.000	0.000	0.000
81	A	119	PRO	0	0.026	0.021	24.901	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	120	PHE	0	-0.022	-0.032	25.335	0.002	0.002	0.000	0.000	0.000	0.000
83	A	121	ASP	-1	-0.794	-0.880	25.730	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	122	LYS	1	0.827	0.863	23.115	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	123	SER	0	0.065	0.032	26.618	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	124	ILE	0	-0.019	0.012	26.871	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	125	ILE	0	-0.076	-0.064	26.455	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	126	GLU	-1	-0.909	-0.955	29.671	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	127	SER	0	0.021	0.012	33.179	0.001	0.001	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.763	-0.877	33.712	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	129	SER	0	-0.025	0.006	35.996	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	130	SER	0	-0.073	-0.059	37.160	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	131	LEU	0	0.001	-0.002	32.472	0.002	0.002	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.925	0.981	36.584	0.032	0.032	0.000	0.000	0.000	0.000
95	A	133	SER	0	0.002	-0.001	36.341	0.004	0.004	0.000	0.000	0.000	0.000
96	A	134	GLU	-1	-0.902	-0.961	38.588	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	135	ASP	-1	-0.895	-0.943	35.585	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	136	LYS	1	0.811	0.896	38.727	0.026	0.026	0.000	0.000	0.000	0.000
99	A	137	GLY	0	0.010	0.023	37.484	0.001	0.001	0.000	0.000	0.000	0.000
100	A	138	ASP	-1	-0.874	-0.951	35.435	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	139	ASP	-1	-0.910	-0.940	31.033	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	140	MET	0	-0.027	0.005	33.031	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	141	SER	0	0.010	-0.001	35.442	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	142	THR	0	-0.047	-0.038	31.194	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	143	LEU	0	-0.027	-0.004	30.031	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	144	VAL	0	-0.010	-0.008	32.786	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	145	GLY	0	0.033	0.012	35.626	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	146	THR	0	-0.051	-0.022	29.283	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	147	VAL	0	-0.018	-0.011	32.422	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	148	LEU	0	-0.008	-0.003	34.224	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	149	SER	0	-0.044	-0.029	32.864	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	150	GLY	0	0.037	0.020	34.614	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	151	PHE	0	-0.013	-0.029	35.119	0.001	0.001	0.000	0.000	0.000	0.000
114	A	152	GLU	-1	-0.835	-0.917	37.608	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	153	TYR	0	-0.053	-0.057	35.098	0.001	0.001	0.000	0.000	0.000	0.000
116	A	154	ARG	1	0.849	0.928	37.242	0.069	0.069	0.000	0.000	0.000	0.000
117	A	155	ALA	0	-0.063	-0.039	39.765	0.002	0.002	0.000	0.000	0.000	0.000
118	A	156	HIS	1	0.782	0.884	40.265	0.066	0.066	0.000	0.000	0.000	0.000
119	A	157	LYS	1	0.893	0.961	36.689	0.099	0.099	0.000	0.000	0.000	0.000
120	A	158	GLU	-1	-0.914	-0.954	39.127	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	159	GLU	-1	-0.844	-0.924	40.644	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	160	LEU	0	0.013	0.004	35.839	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	161	ASP	-1	-0.795	-0.860	35.761	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	162	ASN	0	0.000	-0.007	36.443	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	163	LEU	0	-0.012	-0.004	34.954	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.042	-0.027	31.059	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	165	GLU	-1	-0.812	-0.890	32.860	-0.133	-0.133	0.000	0.000	0.000	0.000
128	A	166	VAL	0	-0.008	-0.007	34.825	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	167	LEU	0	-0.031	-0.015	31.102	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	168	LYS	1	0.875	0.938	29.798	0.139	0.139	0.000	0.000	0.000	0.000
131	A	169	GLU	-1	-0.824	-0.903	31.532	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	170	TYR	0	-0.034	-0.022	33.941	0.004	0.004	0.000	0.000	0.000	0.000
133	A	171	LYS	1	0.951	1.005	25.350	0.197	0.197	0.000	0.000	0.000	0.000
134	A	172	SER	0	-0.023	-0.014	29.507	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	173	LYS	1	0.872	0.942	30.916	0.073	0.073	0.000	0.000	0.000	0.000
136	A	174	TYR	0	-0.038	-0.054	32.478	0.005	0.005	0.000	0.000	0.000	0.000
137	A	175	LYS	1	0.823	0.919	28.286	0.086	0.086	0.000	0.000	0.000	0.000
138	A	176	TYR	0	-0.009	-0.020	26.028	0.004	0.004	0.000	0.000	0.000	0.000
139	A	177	THR	0	-0.047	-0.033	21.906	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	178	GLY	0	0.076	0.047	24.011	0.016	0.016	0.000	0.000	0.000	0.000
141	A	179	TYR	0	-0.056	-0.043	18.440	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	180	THR	0	0.013	-0.015	16.776	0.017	0.017	0.000	0.000	0.000	0.000
143	A	181	GLU	-1	-0.850	-0.940	19.738	-0.249	-0.249	0.000	0.000	0.000	0.000
144	A	182	ASN	0	-0.021	-0.015	16.245	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	183	ALA	0	0.005	0.015	16.497	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	ILE	0	-0.001	0.014	17.443	0.020	0.020	0.000	0.000	0.000	0.000
147	A	185	MET	0	0.014	0.025	20.548	0.021	0.021	0.000	0.000	0.000	0.000
148	A	186	LYS	1	0.882	0.943	15.080	0.513	0.513	0.000	0.000	0.000	0.000
149	A	187	THR	0	-0.060	-0.029	15.003	0.007	0.007	0.000	0.000	0.000	0.000
150	A	188	GLN	0	-0.072	-0.025	18.027	0.047	0.047	0.000	0.000	0.000	0.000
151	A	189	ASN	0	-0.028	-0.025	21.664	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	190	SER	0	0.067	0.035	24.717	0.007	0.007	0.000	0.000	0.000	0.000
153	A	191	GLY	0	0.069	0.037	27.593	0.012	0.012	0.000	0.000	0.000	0.000
154	A	192	PHE	0	-0.023	-0.007	28.594	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	193	ARG	1	0.905	0.939	23.922	0.158	0.158	0.000	0.000	0.000	0.000
156	A	194	ASN	0	0.031	0.024	26.817	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	195	GLU	-1	-0.860	-0.928	23.695	-0.217	-0.217	0.000	0.000	0.000	0.000
158	A	196	TYR	0	-0.084	-0.071	24.858	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	197	TYR	0	0.010	0.017	27.678	0.010	0.010	0.000	0.000	0.000	0.000
160	A	198	TYR	0	-0.023	0.002	27.651	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	199	LEU	0	0.015	0.013	29.705	0.008	0.008	0.000	0.000	0.000	0.000
162	A	200	THR	0	-0.019	0.009	32.354	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	201	ALA	0	-0.001	-0.003	34.184	0.003	0.003	0.000	0.000	0.000	0.000
164	A	202	ILE	0	0.001	0.005	36.691	0.000	0.000	0.000	0.000	0.000	0.000
165	A	203	PRO	0	0.012	0.005	36.644	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	204	TYR	0	-0.005	-0.008	38.545	0.004	0.004	0.000	0.000	0.000	0.000
167	A	205	THR	0	0.054	-0.004	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	206	LEU	0	0.041	0.006	38.284	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	207	ASP	-1	-0.866	-0.936	41.055	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	208	GLU	-1	-0.845	-0.902	43.957	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	209	TYR	0	-0.007	-0.013	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	210	LYS	1	0.825	0.918	41.036	0.047	0.047	0.000	0.000	0.000	0.000
173	A	211	ARG	1	0.904	0.968	44.713	0.029	0.029	0.000	0.000	0.000	0.000
174	A	212	TYR	0	-0.032	-0.040	46.227	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	PHE	0	0.033	0.009	42.261	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	214	GLN	0	0.050	0.039	41.811	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	215	PRO	0	-0.049	-0.038	43.535	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	216	LEU	0	0.006	0.011	44.718	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	ILE	0	-0.023	0.002	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	218	LYS	1	0.923	0.945	43.317	0.052	0.052	0.000	0.000	0.000	0.000
181	A	219	GLU	-1	-0.864	-0.873	45.747	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	220	ASP	-1	-0.794	-0.897	46.585	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	221	ASP	-1	-0.755	-0.862	44.362	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	222	LYS	1	0.900	0.943	47.113	0.047	0.047	0.000	0.000	0.000	0.000
185	A	223	SER	0	-0.021	-0.029	50.433	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	PHE	0	-0.006	0.003	41.431	0.001	0.001	0.000	0.000	0.000	0.000
187	A	225	ARG	1	0.839	0.891	44.876	0.062	0.062	0.000	0.000	0.000	0.000
188	A	226	ASP	-1	-0.858	-0.910	47.659	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	227	GLY	0	0.000	-0.001	49.060	0.002	0.002	0.000	0.000	0.000	0.000
190	A	228	MET	0	-0.011	0.000	41.782	0.002	0.002	0.000	0.000	0.000	0.000
191	A	229	ARG	1	0.805	0.902	46.763	0.046	0.046	0.000	0.000	0.000	0.000
192	A	230	ASN	0	-0.005	-0.005	49.565	0.003	0.003	0.000	0.000	0.000	0.000
193	A	231	SER	0	0.022	0.012	45.865	0.002	0.002	0.000	0.000	0.000	0.000
194	A	232	LYS	1	0.907	0.948	42.949	0.053	0.053	0.000	0.000	0.000	0.000
195	A	233	LYS	1	0.933	0.981	48.310	0.031	0.031	0.000	0.000	0.000	0.000
196	A	234	GLN	0	-0.083	-0.057	51.072	0.003	0.003	0.000	0.000	0.000	0.000
197	A	235	LEU	0	-0.023	-0.009	45.474	0.002	0.002	0.000	0.000	0.000	0.000
198	A	236	LYS	1	0.828	0.932	48.598	0.026	0.026	0.000	0.000	0.000	0.000
199	A	237	ASP	-1	-0.773	-0.860	44.271	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	238	LYS	1	0.893	0.923	47.472	0.027	0.027	0.000	0.000	0.000	0.000
201	A	239	SER	0	-0.058	-0.029	43.391	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	240	ARG	1	0.851	0.912	42.852	0.043	0.043	0.000	0.000	0.000	0.000
203	A	241	PRO	0	0.018	0.011	38.265	0.001	0.001	0.000	0.000	0.000	0.000
204	A	242	TYR	0	-0.036	-0.039	35.714	0.000	0.000	0.000	0.000	0.000	0.000
205	A	243	VAL	0	-0.016	-0.012	33.760	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	244	VAL	0	0.026	0.011	30.028	0.005	0.005	0.000	0.000	0.000	0.000
207	A	245	THR	0	0.011	0.000	29.912	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	246	THR	0	-0.063	-0.032	24.380	0.004	0.004	0.000	0.000	0.000	0.000
209	A	247	LEU	0	-0.031	0.003	25.133	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	248	PHE	0	-0.015	0.004	19.513	0.009	0.009	0.000	0.000	0.000	0.000
211	A	249	SER	0	0.039	0.018	23.590	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	250	THR	0	-0.007	-0.021	22.941	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	251	LYS	1	0.822	0.906	23.886	0.063	0.063	0.000	0.000	0.000	0.000
214	A	252	ASP	-1	-0.872	-0.934	21.521	-0.125	-0.125	0.000	0.000	0.000	0.000
215	A	253	ASN	0	-0.014	-0.008	22.550	0.004	0.004	0.000	0.000	0.000	0.000
216	A	254	PHE	0	0.015	0.009	24.298	0.004	0.004	0.000	0.000	0.000	0.000
217	A	255	THR	0	0.028	0.006	25.742	0.009	0.009	0.000	0.000	0.000	0.000
218	A	256	LYS	1	0.943	0.954	28.358	0.021	0.021	0.000	0.000	0.000	0.000
219	A	257	ASP	-1	-0.857	-0.932	30.755	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	258	ASN	0	-0.050	-0.020	28.918	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	259	THR	0	-0.017	-0.010	29.702	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.016	0.021	32.293	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	261	ASP	-1	-0.861	-0.930	35.028	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	262	GLU	-1	-0.829	-0.906	32.840	-0.074	-0.074	0.000	0.000	0.000	0.000
225	A	263	MET	0	-0.009	0.000	31.906	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	264	ILE	0	0.018	0.012	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	265	ASP	-1	-0.799	-0.877	38.755	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	266	PHE	0	-0.002	-0.008	32.795	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	267	SER	0	0.018	-0.003	37.857	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	268	GLU	-1	-0.810	-0.899	39.378	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	269	VAL	0	-0.044	-0.014	39.928	0.001	0.001	0.000	0.000	0.000	0.000
232	A	270	LEU	0	0.004	-0.002	36.098	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	LYS	1	0.869	0.929	40.722	0.047	0.047	0.000	0.000	0.000	0.000
234	A	272	LYS	1	0.797	0.894	43.982	0.051	0.051	0.000	0.000	0.000	0.000
235	A	273	LYS	1	0.809	0.922	40.156	0.081	0.081	0.000	0.000	0.000	0.000
236	A	274	LYS	1	0.956	0.964	44.229	0.049	0.049	0.000	0.000	0.000	0.000
237	A	275	ASN	0	-0.001	0.007	41.946	0.003	0.003	0.000	0.000	0.000	0.000
238	A	276	ILE	0	0.016	0.031	39.633	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	277	PRO	0	0.049	0.018	38.726	0.004	0.004	0.000	0.000	0.000	0.000
240	A	278	HIS	1	0.826	0.906	41.931	0.056	0.056	0.000	0.000	0.000	0.000
241	A	279	ASP	-1	-0.884	-0.944	44.410	-0.053	-0.053	0.000	0.000	0.000	0.000
242	A	280	LEU	0	0.030	0.027	38.964	0.001	0.001	0.000	0.000	0.000	0.000
243	A	281	ASN	0	0.018	0.017	39.540	0.004	0.004	0.000	0.000	0.000	0.000
244	A	282	VAL	0	-0.030	-0.009	36.531	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	283	SER	0	-0.015	-0.040	34.404	0.005	0.005	0.000	0.000	0.000	0.000
246	A	284	LEU	0	-0.001	0.000	32.545	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	285	GLN	0	-0.014	-0.027	28.634	0.000	0.000	0.000	0.000	0.000	0.000
248	A	286	ILE	0	-0.004	-0.009	27.092	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	287	SER	0	0.036	0.032	23.314	0.007	0.007	0.000	0.000	0.000	0.000
250	A	288	ASN	0	0.084	0.046	19.361	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	289	LYS	1	0.881	0.930	18.050	0.145	0.145	0.000	0.000	0.000	0.000
252	A	290	TYR	0	-0.016	0.003	14.782	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	291	ILE	0	0.006	0.006	14.196	0.019	0.019	0.000	0.000	0.000	0.000
254	A	292	ASN	0	0.084	0.042	12.629	-0.076	-0.076	0.000	0.000	0.000	0.000
255	A	293	THR	0	-0.010	-0.031	8.193	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	294	LYS	1	0.975	1.014	9.786	-0.093	-0.093	0.000	0.000	0.000	0.000
257	A	295	ARG	1	0.842	0.891	11.422	0.086	0.086	0.000	0.000	0.000	0.000
258	A	296	PRO	0	0.074	0.066	14.463	0.043	0.043	0.000	0.000	0.000	0.000
259	A	297	ASN	0	0.029	0.016	16.546	0.002	0.002	0.000	0.000	0.000	0.000
260	A	298	TYR	0	0.070	0.007	19.925	0.020	0.020	0.000	0.000	0.000	0.000
261	A	299	SER	0	0.005	-0.008	22.154	0.018	0.018	0.000	0.000	0.000	0.000
262	A	300	LYS	1	0.835	0.909	20.743	0.055	0.055	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.820	0.932	19.481	0.144	0.144	0.000	0.000	0.000	0.000
264	A	302	GLU	-1	-0.929	-0.958	22.561	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	303	VAL	0	-0.005	-0.009	25.255	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	304	ILE	0	-0.044	-0.008	27.650	0.010	0.010	0.000	0.000	0.000	0.000
267	A	305	GLU	-1	-0.799	-0.874	30.864	-0.061	-0.061	0.000	0.000	0.000	0.000
268	A	306	VAL	0	-0.058	-0.023	33.282	0.006	0.006	0.000	0.000	0.000	0.000
269	A	307	GLY	0	0.057	0.040	36.504	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	308	VAL	0	-0.040	-0.019	37.421	0.000	0.000	0.000	0.000	0.000	0.000
271	A	309	PHE	0	-0.049	-0.034	40.193	0.004	0.004	0.000	0.000	0.000	0.000
272	A	310	ASN	0	-0.032	-0.032	40.650	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	HIS	0	0.014	0.010	43.347	0.004	0.004	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.884	-0.886	40.938	-0.036	-0.036	0.000	0.000	0.000	0.000

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