FMO DATABASE

FMODB ID: 4L38N

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	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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3621932.902159
FMO2-HF: Nuclear repulsion	3511418.175095
FMO2-HF: Total energy	-110514.727064
FMO2-MP2: Total energy	-110836.814071

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.
-7.456	-2.346	2.019	-3.182	-3.949	-0.011

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 : 0.027 / q_NPA : 0.014

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	-0.809	-0.897	3.623	-1.086	1.859	-0.017	-1.559	-1.370	0.003
4	A	8	GLY	0	0.032	0.010	5.577	0.780	0.780	0.000	0.000	0.000	0.000
5	A	9	PRO	0	-0.001	-0.010	7.679	-0.482	-0.482	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.021	-0.023	4.368	-1.514	-1.398	-0.001	-0.009	-0.106	0.000
7	A	11	LEU	0	0.028	0.018	9.452	-0.403	-0.403	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.029	0.012	11.688	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.000	-0.002	12.779	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.019	-0.008	12.786	-0.142	-0.142	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.029	0.005	14.913	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.027	0.022	17.561	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.019	-0.020	17.780	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.071	-0.026	18.755	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.878	-0.923	21.260	0.328	0.328	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.033	-0.024	22.679	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.001	0.019	24.034	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	22	SER	0	0.016	-0.010	23.610	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.060	0.006	16.715	0.033	0.033	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.895	-0.951	20.869	0.385	0.385	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.019	0.016	23.451	0.011	0.011	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.016	0.000	19.077	0.011	0.011	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.057	-0.038	19.389	0.053	0.053	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.932	-0.965	20.427	0.334	0.334	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.803	0.903	21.823	-0.387	-0.387	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.060	-0.032	16.145	0.033	0.033	0.000	0.000	0.000	0.000
27	A	31	HIS	0	-0.003	0.015	18.332	0.060	0.060	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.050	-0.019	15.338	0.075	0.075	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.072	0.032	18.416	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.124	0.049	18.103	0.086	0.086	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.018	0.014	17.785	0.063	0.063	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.036	0.018	14.377	0.064	0.064	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.018	0.013	13.327	0.221	0.221	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.022	-0.028	13.943	0.086	0.086	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.040	-0.022	11.610	0.053	0.053	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.924	0.986	9.340	-1.310	-1.310	0.000	0.000	0.000	0.000
37	A	41	ILE	0	0.027	0.012	9.292	0.379	0.379	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.880	0.922	10.649	-0.380	-0.380	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.007	-0.003	5.394	0.135	0.135	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.028	0.024	6.283	0.032	0.032	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.746	-0.838	7.556	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.072	-0.034	7.065	-0.239	-0.239	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.071	-0.029	2.653	-3.540	-1.491	2.037	-1.614	-2.473	-0.014
44	A	48	VAL	0	-0.015	-0.010	5.438	-0.520	-0.520	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.019	0.031	8.487	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.075	-0.048	10.817	0.051	0.051	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.004	0.006	12.826	0.103	0.103	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.005	0.016	10.457	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.003	-0.001	15.050	0.002	0.002	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.001	0.011	17.830	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.793	0.833	15.134	-0.397	-0.397	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.841	-0.890	22.219	0.126	0.126	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.971	0.966	25.928	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	58	PRO	0	-0.013	0.037	27.326	0.006	0.006	0.000	0.000	0.000	0.000
55	A	59	CYS	0	-0.016	-0.005	21.583	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.872	0.907	22.250	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.032	0.024	18.484	0.009	0.009	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.044	-0.039	17.044	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	63	THR	0	0.014	-0.019	18.952	0.020	0.020	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.026	0.018	14.839	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.036	0.021	14.746	0.009	0.009	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.002	0.003	15.866	0.038	0.038	0.000	0.000	0.000	0.000
63	A	67	PRO	0	-0.021	-0.025	14.997	0.015	0.015	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.029	0.019	10.425	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.004	0.006	13.871	0.095	0.095	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.881	0.950	16.861	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.021	0.012	10.682	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.014	0.019	14.377	0.047	0.047	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.011	0.011	15.143	0.008	0.008	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.042	-0.040	17.196	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.024	-0.023	12.734	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.025	0.016	15.815	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.037	-0.012	18.266	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.018	0.007	17.009	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.949	-0.964	15.691	0.688	0.688	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.008	-0.001	18.410	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.742	-0.853	21.997	0.138	0.138	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.020	0.016	19.756	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.019	0.000	20.961	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.074	-0.038	22.671	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.870	-0.940	25.208	0.115	0.115	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.055	-0.023	21.542	0.000	0.000	0.000	0.000	0.000	0.000
83	A	87	GLY	0	-0.025	0.004	25.768	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	88	GLY	0	-0.056	-0.038	28.107	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.049	-0.014	29.876	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.048	0.000	29.594	0.007	0.007	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.001	0.007	30.974	0.007	0.007	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.031	-0.015	32.935	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.818	0.913	24.352	-0.277	-0.277	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.852	0.898	31.161	-0.141	-0.141	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.002	0.000	26.189	0.014	0.014	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.892	0.957	27.325	-0.198	-0.198	0.000	0.000	0.000	0.000
93	A	97	ILE	0	0.007	-0.009	26.898	0.010	0.010	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.021	-0.039	27.682	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.028	-0.016	28.694	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.018	0.005	31.255	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.020	-0.013	33.247	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.079	0.074	36.784	0.003	0.003	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.057	0.013	39.140	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.812	-0.888	42.226	0.032	0.032	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.006	-0.009	40.718	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.034	0.006	39.168	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.022	0.001	42.776	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.088	-0.056	45.756	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	109	TRP	0	0.060	0.013	39.054	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.051	0.007	36.079	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	SER	0	0.039	0.019	41.597	0.004	0.004	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.012	0.018	43.597	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.050	-0.032	37.243	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	PHE	0	-0.047	-0.035	38.633	0.006	0.006	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.883	-0.942	41.299	0.062	0.062	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.026	-0.001	41.481	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.054	-0.015	35.550	0.003	0.003	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.059	0.026	36.761	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.841	-0.891	34.284	0.120	0.120	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.021	-0.008	30.959	0.011	0.011	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.017	-0.005	31.848	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	122	LEU	0	0.051	0.027	32.082	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.816	-0.861	30.670	0.161	0.161	0.000	0.000	0.000	0.000
120	A	124	VAL	0	0.033	0.014	32.735	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.812	0.886	29.398	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.007	-0.001	34.847	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.834	-0.926	32.363	0.091	0.091	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.807	-0.894	35.679	0.040	0.040	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.008	0.014	34.540	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.854	-0.922	32.361	0.015	0.015	0.000	0.000	0.000	0.000
127	A	131	HIS	0	-0.069	-0.051	30.898	0.009	0.009	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.028	-0.037	30.322	0.008	0.008	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.004	-0.004	28.853	0.006	0.006	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.769	0.851	25.138	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.025	0.006	25.408	0.011	0.011	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.018	0.003	24.960	0.016	0.016	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.924	0.967	22.560	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	138	GLU	-1	-0.796	-0.873	20.786	0.144	0.144	0.000	0.000	0.000	0.000
135	A	139	GLY	0	-0.065	-0.013	20.782	0.038	0.038	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.013	0.006	21.926	0.015	0.015	0.000	0.000	0.000	0.000
137	A	141	ALA	0	-0.008	0.001	24.746	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	MET	0	0.008	0.016	24.654	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	GLY	0	-0.023	-0.030	26.043	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.008	-0.001	29.309	0.009	0.009	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.040	0.001	31.995	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	146	THR	0	0.013	0.003	32.580	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	THR	0	0.029	-0.009	35.763	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.832	-0.891	31.707	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.932	0.962	33.942	0.026	0.026	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.083	-0.063	30.505	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	151	PRO	0	-0.005	-0.011	27.033	0.008	0.008	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.013	0.023	25.431	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	153	PRO	0	-0.025	-0.038	20.803	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.024	0.023	20.401	0.022	0.022	0.000	0.000	0.000	0.000
151	A	155	CYS	0	-0.006	0.022	21.135	0.024	0.024	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.818	0.883	24.642	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.002	0.000	27.397	0.010	0.010	0.000	0.000	0.000	0.000
154	A	158	HIS	0	0.034	0.025	29.625	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	159	PRO	0	-0.012	-0.014	34.075	0.005	0.005	0.000	0.000	0.000	0.000
156	A	160	LEU	0	-0.039	-0.008	37.060	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.045	0.033	39.966	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.880	-0.939	42.579	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	MET	0	-0.010	0.012	43.939	0.002	0.002	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.855	0.910	46.535	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	165	TYR	0	-0.056	-0.059	45.030	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.001	-0.014	51.051	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.005	0.014	54.724	0.002	0.002	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.036	-0.014	55.986	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.070	0.024	58.133	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.057	0.041	60.580	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.919	0.952	63.337	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.019	0.000	66.297	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	PHE	0	0.011	0.027	61.567	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.017	-0.007	64.448	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	GLN	0	0.011	0.002	66.568	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.893	0.955	67.995	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	177	HIS	0	-0.037	-0.024	65.177	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.045	-0.032	62.441	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	SER	0	0.024	0.010	67.151	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.902	-0.917	70.349	0.006	0.006	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.037	0.019	67.378	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	182	PHE	0	-0.024	-0.012	58.046	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	THR	0	0.013	0.001	63.383	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.012	0.007	62.549	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.003	-0.005	63.462	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	ALA	0	-0.015	-0.007	65.459	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.042	0.010	60.089	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.021	-0.017	60.456	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.854	0.931	61.903	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	190	ALA	0	0.032	0.015	62.167	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	PRO	0	-0.025	-0.005	59.422	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.001	0.020	54.550	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.035	-0.005	53.193	0.001	0.001	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.029	0.009	48.612	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	TRP	0	0.017	0.005	44.524	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	ASN	0	0.001	-0.014	41.570	0.000	0.000	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.875	0.936	44.193	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.862	-0.924	40.837	0.026	0.026	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.795	-0.895	42.999	0.019	0.019	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.042	0.028	44.694	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	LEU	0	0.009	0.000	44.588	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	202	GLN	0	0.001	-0.019	48.167	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.833	-0.883	49.286	0.006	0.006	0.000	0.000	0.000	0.000
200	A	204	MET	0	-0.019	0.010	43.892	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.032	0.011	49.927	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	206	VAL	0	0.014	0.018	53.152	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.918	0.962	50.791	0.006	0.006	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.870	0.926	52.363	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	ALA	0	0.014	0.023	54.778	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	PHE	0	-0.016	-0.021	57.812	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.894	0.944	55.994	0.006	0.006	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.933	0.976	56.009	0.003	0.003	0.000	0.000	0.000	0.000
209	A	213	ALA	0	0.038	0.015	53.084	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.008	-0.010	55.091	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.031	0.030	55.096	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	ARG	1	0.780	0.848	52.447	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	217	PRO	0	0.005	0.008	56.937	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	THR	0	-0.041	-0.029	52.803	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	219	HIS	0	0.000	0.009	54.474	0.002	0.002	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.004	-0.014	48.814	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.018	-0.009	50.314	0.002	0.002	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.050	0.030	45.187	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.039	-0.014	45.644	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	THR	0	0.082	0.043	47.033	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.857	-0.927	48.244	0.048	0.048	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.029	0.016	50.515	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	PHE	0	0.003	0.006	49.964	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	228	THR	0	-0.003	-0.036	52.048	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	229	ALA	0	-0.025	-0.004	54.507	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.004	0.000	54.967	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.009	0.017	56.263	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.817	0.889	57.998	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.027	-0.013	60.029	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	234	GLY	0	-0.041	-0.011	61.255	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.001	-0.001	57.463	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.008	-0.025	58.258	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	TRP	0	-0.063	-0.015	54.853	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	GLY	0	0.035	-0.001	54.040	0.000	0.000	0.000	0.000	0.000	0.000
235	A	239	MET	0	-0.068	-0.011	50.490	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.047	0.015	50.837	0.002	0.002	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.032	0.026	47.768	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.794	-0.891	50.226	0.014	0.014	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.861	0.913	49.562	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.005	-0.003	49.783	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ALA	0	-0.009	-0.007	52.907	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	ALA	0	-0.002	0.000	55.688	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	247	SER	0	0.016	0.008	57.414	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	248	PRO	0	-0.022	-0.005	57.216	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.017	-0.014	58.971	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.012	0.004	62.021	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.776	-0.865	62.022	0.026	0.026	0.000	0.000	0.000	0.000
248	A	252	GLY	0	-0.002	0.012	64.765	0.000	0.000	0.000	0.000	0.000	0.000
249	A	253	SER	0	-0.078	-0.059	62.291	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.027	-0.027	56.467	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	VAL	0	-0.008	-0.008	62.464	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.854	0.913	58.428	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.020	-0.007	59.765	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.064	-0.039	59.620	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.812	-0.898	60.464	0.005	0.005	0.000	0.000	0.000	0.000
256	A	260	ILE	0	-0.030	0.004	55.750	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	HIS	0	-0.009	-0.017	52.464	0.002	0.002	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.038	-0.012	49.097	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.731	-0.833	48.129	0.006	0.006	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.009	0.004	42.635	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	265	PRO	0	-0.037	-0.023	40.804	0.003	0.003	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.003	0.013	39.198	0.002	0.002	0.000	0.000	0.000	0.000
263	A	267	TYR	0	0.021	0.003	34.778	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	268	TRP	0	0.029	0.019	31.354	0.006	0.006	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.015	-0.026	28.977	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	270	CYS	0	-0.001	-0.005	27.638	0.008	0.008	0.000	0.000	0.000	0.000
267	A	271	TRP	0	0.059	0.040	21.907	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	272	LYS	1	0.821	0.909	21.798	0.076	0.076	0.000	0.000	0.000	0.000
269	A	273	LEU	0	0.009	0.011	19.664	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.851	-0.900	21.472	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.008	-0.054	22.695	0.016	0.016	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.053	0.022	25.150	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	277	ILE	0	-0.027	0.005	27.066	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.018	-0.002	25.216	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	279	ALA	0	-0.010	0.017	28.399	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	280	ARG	1	0.970	0.980	30.524	-0.111	-0.111	0.000	0.000	0.000	0.000
277	A	281	ILE	0	0.001	0.014	31.454	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	282	THR	0	0.005	-0.013	30.753	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	283	ASP	-1	-0.927	-0.959	33.451	0.032	0.032	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.019	-0.021	36.328	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.036	-0.020	35.155	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	286	ARG	1	0.893	0.930	33.893	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	287	ALA	0	0.001	0.008	39.247	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	288	ALA	0	-0.008	0.012	41.170	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	289	ALA	0	-0.015	-0.011	40.858	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	290	SER	0	-0.053	-0.038	42.853	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.004	0.010	45.429	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.071	-0.026	42.580	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	293	TYR	0	-0.062	-0.051	46.946	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.901	0.918	46.126	0.008	0.008	0.000	0.000	0.000	0.000
291	A	295	GLY	0	0.009	0.020	45.574	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	296	GLN	0	-0.048	-0.016	42.535	-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)