FMO DATABASE

FMODB ID: QN1JY

Calculation Name: 3ISP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ISP

Chain ID: A

ChEMBL ID:

UniProt ID: P9WMF5

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3619464.519659
FMO2-HF: Nuclear repulsion	3508952.94293
FMO2-HF: Total energy	-110511.576728
FMO2-MP2: Total energy	-110833.922985

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-7.507	-1.241	2.316	-3.847	-4.731	-0.014

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.011

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	7	ASP	-1	-0.870	-0.920	3.675	-3.024	1.582	-0.036	-2.512	-2.057	0.000
4	A	8	GLY	0	0.032	0.008	5.733	0.860	0.860	0.000	0.000	0.000	0.000
5	A	9	PRO	0	-0.013	-0.005	8.516	-0.266	-0.266	0.000	0.000	0.000	0.000
6	A	10	GLN	0	0.023	-0.016	4.300	-1.230	-1.138	-0.001	-0.008	-0.082	0.000
7	A	11	LEU	0	0.053	0.026	9.547	-0.200	-0.200	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.020	0.015	11.912	-0.136	-0.136	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.010	-0.002	12.642	-0.112	-0.112	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.001	0.005	13.030	-0.120	-0.120	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.046	0.008	15.109	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.014	0.022	17.412	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.017	-0.022	17.052	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.067	-0.041	18.975	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.982	-0.977	21.135	0.247	0.247	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.039	-0.034	22.749	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	21	GLY	0	-0.019	0.014	23.652	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	22	SER	0	0.021	-0.013	22.926	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.015	-0.011	16.484	0.043	0.043	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.865	-0.933	20.629	0.471	0.471	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.016	-0.009	23.259	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.002	-0.010	19.256	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.002	0.004	19.421	0.051	0.051	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.949	-0.965	20.444	0.304	0.304	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.889	0.941	21.612	-0.363	-0.363	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.060	-0.033	16.300	0.002	0.002	0.000	0.000	0.000	0.000
27	A	31	HIS	0	-0.013	0.020	18.582	0.030	0.030	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.019	-0.022	15.330	0.074	0.074	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.054	0.027	18.219	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.128	0.066	17.579	0.108	0.108	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.002	-0.003	16.776	0.133	0.133	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.034	0.032	13.748	0.149	0.149	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.066	0.030	12.815	0.289	0.289	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.025	-0.024	13.642	0.110	0.110	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.034	-0.024	10.540	0.237	0.237	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.896	0.984	9.080	-0.915	-0.915	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.035	0.011	8.986	0.523	0.523	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.960	0.980	10.602	-1.037	-1.037	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.040	-0.020	5.477	0.575	0.611	-0.001	0.001	-0.035	0.000
40	A	44	LEU	0	0.018	0.018	5.974	1.053	1.053	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.769	-0.880	7.612	0.532	0.532	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.089	-0.042	7.230	-0.481	-0.481	0.000	0.000	0.000	0.000
43	A	47	GLN	0	0.004	0.012	2.496	-2.550	-1.018	2.354	-1.328	-2.557	-0.014
44	A	48	VAL	0	-0.021	-0.015	5.562	-1.119	-1.119	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.007	0.013	8.411	-0.310	-0.310	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.047	-0.027	10.843	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.012	0.004	12.994	0.181	0.181	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.004	0.003	10.949	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.009	0.006	15.473	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.040	-0.019	18.274	0.017	0.017	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.808	0.858	14.685	-0.859	-0.859	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.956	-0.970	21.847	0.279	0.279	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.950	0.964	25.655	-0.205	-0.205	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.001	0.035	27.043	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.037	0.002	21.394	0.008	0.008	0.000	0.000	0.000	0.000
56	A	60	ARG	1	1.032	1.015	22.894	-0.285	-0.285	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.055	0.025	19.047	0.042	0.042	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.061	-0.034	17.502	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.046	-0.004	19.487	0.002	0.002	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.007	0.001	15.546	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.053	0.019	15.050	0.014	0.014	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.023	0.002	16.124	0.005	0.005	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.038	-0.028	15.007	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.054	0.020	9.983	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.015	0.023	13.753	0.056	0.056	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.880	0.945	16.873	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.029	-0.008	10.381	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.021	-0.003	14.369	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.027	0.022	15.184	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.058	-0.046	17.469	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	75	THR	0	0.007	0.010	13.371	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.026	0.018	16.184	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.045	-0.013	18.583	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.002	-0.011	16.788	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.956	-0.969	16.038	0.249	0.249	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.089	-0.054	18.586	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.723	-0.851	22.101	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.030	0.026	19.604	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.031	-0.013	21.139	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.089	-0.052	22.759	0.013	0.013	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.964	-0.971	24.726	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.040	-0.011	22.405	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.012	0.015	26.076	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.006	0.000	28.618	0.007	0.007	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.088	-0.076	31.396	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.085	0.060	30.505	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.052	-0.008	31.359	0.006	0.006	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.039	-0.021	32.675	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.957	0.952	25.926	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.955	1.014	31.503	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.010	-0.005	26.812	0.015	0.015	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.956	0.990	27.744	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	97	ILE	0	0.035	0.007	27.216	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.021	-0.033	27.965	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.053	-0.019	29.059	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.039	0.013	31.335	0.005	0.005	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.029	-0.018	33.008	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.123	0.089	36.659	0.005	0.005	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.041	0.005	39.053	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.795	-0.858	42.227	0.019	0.019	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.054	-0.045	40.574	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.021	0.003	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.013	0.003	42.717	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.070	-0.055	45.696	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	109	TRP	0	0.001	-0.013	39.052	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.031	0.010	36.412	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.012	0.011	41.944	0.001	0.001	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.051	0.024	43.895	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.059	-0.034	37.588	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	114	PHE	0	-0.023	-0.023	38.701	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.889	-0.939	41.511	0.017	0.017	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.059	-0.012	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.044	-0.019	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.006	0.019	36.889	0.004	0.004	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.871	-0.955	34.827	0.029	0.029	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.049	-0.056	31.153	0.005	0.005	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.062	-0.022	32.382	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.050	0.021	32.423	0.005	0.005	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.874	-0.912	30.863	0.119	0.119	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.025	0.016	32.569	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.868	0.934	28.973	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.019	-0.015	34.986	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.872	-0.944	32.951	0.088	0.088	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.863	-0.930	36.115	0.042	0.042	0.000	0.000	0.000	0.000
125	A	129	GLN	0	0.021	0.011	34.700	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.858	-0.931	32.829	0.031	0.031	0.000	0.000	0.000	0.000
127	A	131	HIS	0	-0.057	-0.034	31.395	0.013	0.013	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.029	-0.017	30.623	0.007	0.007	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.053	0.021	28.844	0.001	0.001	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.880	0.943	26.437	-0.155	-0.155	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.042	0.015	25.366	0.013	0.013	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.004	0.020	25.287	0.006	0.006	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.924	0.964	22.443	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.921	-0.977	20.817	0.189	0.189	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.032	-0.006	20.768	0.033	0.033	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.015	0.024	21.707	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.003	-0.004	24.808	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.044	-0.013	24.932	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.022	-0.035	26.196	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.003	-0.004	29.155	0.014	0.014	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.029	0.003	32.007	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	146	THR	0	0.023	0.023	32.537	0.006	0.006	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.023	-0.034	35.577	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.916	-0.960	31.580	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.951	0.956	33.964	0.046	0.046	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.047	-0.020	30.659	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.010	-0.001	27.091	0.009	0.009	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.009	0.015	24.724	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.024	-0.039	21.046	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.004	0.002	20.656	0.018	0.018	0.000	0.000	0.000	0.000
151	A	155	CYS	0	-0.004	0.020	21.280	0.012	0.012	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.880	0.945	24.386	0.126	0.126	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.012	0.020	27.507	0.015	0.015	0.000	0.000	0.000	0.000
154	A	158	HIS	0	-0.024	-0.007	30.221	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	159	PRO	0	-0.012	0.000	34.183	0.008	0.008	0.000	0.000	0.000	0.000
156	A	160	LEU	0	-0.016	-0.008	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.041	0.042	39.977	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.887	-0.963	42.535	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	163	MET	0	0.002	0.018	43.674	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.901	0.943	46.596	0.010	0.010	0.000	0.000	0.000	0.000
161	A	165	TYR	0	-0.084	-0.104	45.425	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.010	-0.017	51.175	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.023	0.011	54.829	0.002	0.002	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.038	-0.015	56.063	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.100	0.029	58.419	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.075	0.062	60.731	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.929	0.946	63.603	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.007	0.002	66.551	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	PHE	0	0.020	0.027	61.771	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.031	0.009	64.841	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	GLN	0	0.038	0.022	66.738	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.861	0.923	68.114	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	177	HIS	0	-0.023	-0.016	65.292	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.080	-0.042	62.722	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	SER	0	0.064	0.046	67.356	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.922	-0.955	70.693	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	GLY	0	-0.003	0.007	67.595	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.027	-0.027	58.580	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	THR	0	0.051	0.017	63.704	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.004	-0.003	62.573	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	ALA	0	-0.014	-0.003	63.554	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.017	0.004	65.711	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	ALA	0	-0.001	-0.006	60.205	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.009	-0.012	60.479	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.902	0.951	62.026	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.001	0.002	62.159	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.036	-0.010	59.803	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	SER	0	-0.030	-0.007	54.608	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.041	-0.011	53.522	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.056	0.001	49.133	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	TRP	0	0.041	0.044	44.138	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	ASN	0	-0.044	-0.044	42.628	0.002	0.002	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.925	0.953	44.532	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.835	-0.899	40.127	0.043	0.043	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.857	-0.922	42.985	0.018	0.018	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.080	0.042	44.846	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.017	-0.015	45.704	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	202	GLN	0	0.013	-0.002	48.119	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.858	-0.914	48.925	0.014	0.014	0.000	0.000	0.000	0.000
200	A	204	MET	0	-0.022	0.003	44.369	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.042	0.028	50.219	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	206	VAL	0	0.034	0.022	53.470	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.915	0.942	50.360	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.870	0.939	52.459	0.008	0.008	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.022	-0.019	54.724	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	210	PHE	0	-0.047	-0.027	57.577	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.919	0.970	56.185	0.007	0.007	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.956	0.995	56.473	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	213	ALA	0	0.038	-0.003	53.477	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.032	0.006	55.436	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.014	0.011	54.597	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	ARG	1	0.900	0.943	52.771	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	217	PRO	0	-0.007	0.006	57.019	0.002	0.002	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.001	-0.005	52.894	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	219	HIS	0	-0.009	0.009	54.441	0.003	0.003	0.000	0.000	0.000	0.000
216	A	220	PHE	0	-0.022	-0.028	49.179	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.018	-0.003	50.770	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.063	0.040	45.736	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.014	-0.020	45.535	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	THR	0	0.080	0.029	47.086	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.884	-0.939	48.419	0.037	0.037	0.000	0.000	0.000	0.000
222	A	226	GLY	0	-0.005	0.006	50.566	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	PHE	0	-0.032	-0.005	49.976	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	228	THR	0	0.009	-0.024	52.022	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	ALA	0	-0.019	-0.010	54.390	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.021	0.020	55.108	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.007	0.012	56.337	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.892	0.934	58.048	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.055	-0.016	59.943	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	234	GLY	0	-0.066	-0.035	61.829	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.007	0.013	57.639	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.022	-0.021	58.631	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	TRP	0	-0.050	-0.008	55.062	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.046	0.005	54.158	0.002	0.002	0.000	0.000	0.000	0.000
235	A	239	MET	0	-0.087	-0.038	50.515	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.008	0.004	50.928	0.002	0.002	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.042	0.031	47.762	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.841	-0.939	50.179	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.921	0.978	49.373	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.000	-0.017	49.360	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ALA	0	-0.014	0.004	53.184	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ALA	0	0.009	0.002	55.813	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	SER	0	0.018	0.008	57.340	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	248	PRO	0	-0.005	-0.016	57.838	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.009	-0.003	58.731	0.000	0.000	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.038	0.002	62.085	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.830	-0.898	62.846	0.013	0.013	0.000	0.000	0.000	0.000
248	A	252	GLY	0	-0.072	-0.013	65.007	0.000	0.000	0.000	0.000	0.000	0.000
249	A	253	SER	0	-0.009	-0.036	62.339	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.043	-0.034	56.634	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	VAL	0	-0.023	-0.027	62.224	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.893	0.947	58.418	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	VAL	0	0.013	0.019	60.046	0.000	0.000	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.067	-0.033	59.575	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.843	-0.926	60.542	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.065	-0.005	55.494	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	HIS	0	0.019	0.004	52.776	0.003	0.003	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.029	-0.030	48.429	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.812	-0.880	47.963	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.001	-0.004	42.501	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	PRO	0	-0.031	-0.008	40.745	0.001	0.001	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.007	0.007	39.386	0.004	0.004	0.000	0.000	0.000	0.000
263	A	267	TYR	0	0.014	0.001	34.783	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	268	TRP	0	0.022	-0.001	31.280	0.010	0.010	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.001	-0.013	29.114	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	270	CYS	0	0.025	0.015	27.746	0.009	0.009	0.000	0.000	0.000	0.000
267	A	271	TRP	0	0.062	0.051	22.436	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.881	0.934	21.454	0.190	0.190	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.037	-0.011	20.141	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.878	-0.934	21.472	-0.175	-0.175	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.020	-0.073	22.708	0.014	0.014	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.040	0.026	25.232	0.004	0.004	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.028	-0.019	26.608	0.007	0.007	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.018	0.013	25.475	0.005	0.005	0.000	0.000	0.000	0.000
275	A	279	ALA	0	0.009	0.009	28.554	0.003	0.003	0.000	0.000	0.000	0.000
276	A	280	ARG	1	1.024	1.029	30.721	0.014	0.014	0.000	0.000	0.000	0.000
277	A	281	ILE	0	-0.003	-0.005	31.020	0.004	0.004	0.000	0.000	0.000	0.000
278	A	282	THR	0	-0.035	-0.030	31.057	0.001	0.001	0.000	0.000	0.000	0.000
279	A	283	ASP	-1	-0.908	-0.946	33.655	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.025	-0.004	36.496	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.034	-0.021	35.116	0.002	0.002	0.000	0.000	0.000	0.000
282	A	286	ARG	1	0.936	0.945	34.731	0.057	0.057	0.000	0.000	0.000	0.000
283	A	287	ALA	0	-0.001	0.014	38.966	0.000	0.000	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.001	0.011	41.282	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	ALA	0	-0.020	-0.017	41.485	0.003	0.003	0.000	0.000	0.000	0.000
286	A	290	SER	0	-0.049	-0.019	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	291	GLY	0	-0.008	-0.002	45.478	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.077	-0.025	42.771	0.002	0.002	0.000	0.000	0.000	0.000
289	A	293	TYR	0	-0.039	-0.020	47.093	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.939	0.956	46.375	0.034	0.034	0.000	0.000	0.000	0.000
291	A	295	GLY	0	-0.001	0.015	45.508	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.034	-0.010	42.721	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)