FMO DATABASE

FMODB ID: Z6ZGN

Calculation Name: 5HUS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HUS

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1D8

Base Structure: X-ray

Registration Date: 2023-06-22

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4190644.836766
FMO2-HF: Nuclear repulsion	4076145.170815
FMO2-HF: Total energy	-114499.665951
FMO2-MP2: Total energy	-114835.192617

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:1:GLY)

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

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.
-9.211	-3.189	3.787	-4.633	-5.178	-0.016

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.008

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	3	LEU	0	-0.006	0.016	3.264	-2.817	-0.004	0.060	-1.437	-1.436	0.006
4	A	4	VAL	0	0.011	0.012	5.260	-1.005	-1.010	-0.001	-0.006	0.012	0.000
5	A	5	PRO	0	0.035	0.001	7.183	0.297	0.297	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.007	0.011	8.520	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.012	-0.001	11.327	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	8	LYS	1	1.004	0.984	14.394	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.008	0.000	17.886	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.069	0.052	15.141	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.022	0.013	17.110	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.894	0.928	18.625	-0.177	-0.177	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.899	-0.944	20.006	0.191	0.191	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.069	-0.042	19.246	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.063	-0.033	21.313	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.034	0.009	24.322	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.032	-0.020	25.635	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.048	-0.030	28.396	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.042	0.021	31.564	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.735	0.855	30.106	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.811	0.894	24.850	-0.137	-0.137	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.010	0.005	24.040	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.004	-0.007	19.741	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.007	-0.003	20.141	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.001	-0.010	17.317	0.042	0.042	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.021	0.017	15.982	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.012	-0.010	15.799	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.838	-0.895	17.219	0.085	0.085	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.007	-0.008	19.352	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.020	-0.006	22.656	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.014	-0.004	24.852	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.058	-0.015	25.851	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.021	0.017	26.330	0.005	0.005	0.000	0.000	0.000	0.000
34	A	47	LYS	1	0.850	0.896	15.977	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.027	-0.002	14.054	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.005	0.001	11.237	0.014	0.014	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.020	-0.007	15.216	0.012	0.012	0.000	0.000	0.000	0.000
38	A	51	ILE	0	0.003	0.012	18.739	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.759	-0.849	21.377	0.081	0.081	0.000	0.000	0.000	0.000
40	A	53	PRO	0	0.027	-0.003	24.871	0.008	0.008	0.000	0.000	0.000	0.000
41	A	54	SER	0	-0.040	-0.039	26.924	0.004	0.004	0.000	0.000	0.000	0.000
42	A	55	GLY	0	-0.006	-0.021	25.071	0.001	0.001	0.000	0.000	0.000	0.000
43	A	56	LEU	0	-0.003	0.000	21.041	0.007	0.007	0.000	0.000	0.000	0.000
44	A	57	VAL	0	0.002	-0.006	23.912	0.007	0.007	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.885	0.956	26.643	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.046	-0.028	20.973	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.046	-0.008	20.761	0.016	0.016	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.045	0.021	24.779	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.859	-0.917	26.948	0.101	0.101	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.040	-0.022	22.383	0.001	0.001	0.000	0.000	0.000	0.000
51	A	64	VAL	0	-0.055	-0.030	26.382	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.978	-0.972	28.497	0.079	0.079	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.079	-0.037	28.571	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	67	GLN	0	0.012	-0.016	31.215	0.000	0.000	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.845	-0.882	30.197	0.122	0.122	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.006	-0.004	25.564	0.015	0.015	0.000	0.000	0.000	0.000
57	A	70	PHE	0	0.018	0.008	27.162	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.033	0.012	22.748	0.015	0.015	0.000	0.000	0.000	0.000
59	A	72	TYR	0	-0.019	-0.036	23.759	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.023	0.005	21.330	0.020	0.020	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.028	-0.015	19.193	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	75	SER	0	0.045	0.008	20.652	0.005	0.005	0.000	0.000	0.000	0.000
63	A	76	TYR	0	0.028	-0.001	17.986	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.012	0.017	23.785	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	78	GLN	0	0.058	0.023	26.718	0.004	0.004	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.854	0.909	30.282	-0.056	-0.056	0.000	0.000	0.000	0.000
67	A	80	SER	0	0.032	0.019	32.361	0.003	0.003	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.820	-0.907	30.169	0.052	0.052	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.008	-0.010	26.144	0.002	0.002	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.766	-0.869	30.242	0.069	0.069	0.000	0.000	0.000	0.000
71	A	84	ILE	0	-0.081	-0.040	33.656	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	85	MET	0	-0.078	-0.028	26.727	0.002	0.002	0.000	0.000	0.000	0.000
73	A	86	PHE	0	0.050	0.006	25.366	0.001	0.001	0.000	0.000	0.000	0.000
74	A	87	LYS	1	0.958	1.008	31.525	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	88	ARG	1	0.871	0.926	34.559	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	89	TYR	0	-0.034	-0.018	30.591	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.030	0.021	31.674	0.005	0.005	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.047	0.009	30.681	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	ILE	0	-0.004	0.013	25.537	0.007	0.007	0.000	0.000	0.000	0.000
80	A	93	GLY	0	0.032	0.019	27.918	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.039	-0.021	26.875	0.008	0.008	0.000	0.000	0.000	0.000
82	A	95	ILE	0	0.000	0.008	23.962	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.012	0.003	25.510	0.005	0.005	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.724	-0.861	26.394	0.063	0.063	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.074	-0.067	20.990	0.011	0.011	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.061	0.003	23.971	0.009	0.009	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.024	-0.006	26.353	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	101	PHE	0	-0.003	-0.006	29.353	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	102	VAL	0	0.028	0.021	28.586	0.007	0.007	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.808	0.903	30.547	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.051	0.018	31.195	0.005	0.005	0.000	0.000	0.000	0.000
92	A	105	ILE	0	0.055	0.030	28.719	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	106	GLY	0	-0.017	0.004	32.804	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	107	ALA	0	-0.064	-0.015	35.536	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.933	0.950	36.830	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	109	ASN	0	-0.024	-0.014	38.618	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	110	TRP	0	-0.013	-0.027	30.044	0.004	0.004	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.021	-0.011	33.861	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.046	-0.045	33.799	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.002	0.010	29.196	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.026	0.020	32.484	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.780	-0.882	33.859	0.045	0.045	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.892	0.932	37.355	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	117	ASP	-1	-0.838	-0.916	39.560	0.033	0.033	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.825	-0.899	35.453	0.051	0.051	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.064	-0.030	33.898	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	120	ASN	0	-0.034	-0.026	37.609	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	SER	0	-0.032	-0.015	40.488	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	TRP	0	-0.024	-0.022	35.393	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	123	MET	0	-0.020	0.014	32.953	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	124	PRO	0	0.009	0.010	36.766	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.838	-0.918	39.142	0.015	0.015	0.000	0.000	0.000	0.000
113	A	126	ILE	0	-0.010	-0.002	32.399	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	127	VAL	0	-0.003	-0.009	34.954	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.885	0.953	36.256	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.046	-0.006	33.956	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	VAL	0	0.037	0.002	31.678	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.913	-0.968	34.325	0.014	0.014	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.053	-0.031	37.004	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.774	0.858	33.177	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	134	VAL	0	-0.033	-0.014	33.273	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.947	-0.959	35.342	0.001	0.001	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.885	0.949	37.322	0.004	0.004	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.039	-0.009	30.360	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	138	PRO	0	0.068	0.046	34.297	0.002	0.002	0.000	0.000	0.000	0.000
126	A	139	GLY	0	-0.007	-0.014	33.002	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.053	-0.029	30.806	0.002	0.002	0.000	0.000	0.000	0.000
128	A	141	PHE	0	0.010	-0.015	28.245	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	CYS	0	-0.005	0.005	30.781	0.002	0.002	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.868	-0.917	27.208	0.044	0.044	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.018	0.001	30.793	0.002	0.002	0.000	0.000	0.000	0.000
132	A	145	LEU	0	-0.052	-0.008	28.111	0.000	0.000	0.000	0.000	0.000	0.000
133	A	146	ASP	-1	-0.851	-0.912	32.396	0.048	0.048	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.066	-0.062	31.292	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	148	THR	0	-0.067	-0.043	26.762	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.029	0.018	29.123	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	150	ARG	1	0.894	0.955	21.501	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	151	PHE	0	0.003	0.006	27.362	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	HIS	0	-0.047	-0.037	25.438	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	153	ALA	0	0.072	0.026	25.505	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	154	GLY	0	0.029	0.027	26.792	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.830	0.898	27.586	0.015	0.015	0.000	0.000	0.000	0.000
143	A	156	SER	0	0.010	-0.004	29.570	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	157	PHE	0	0.013	-0.006	21.168	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	158	SER	0	-0.034	-0.023	26.712	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.896	-0.931	28.138	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.859	-0.933	30.155	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.794	0.871	22.251	0.080	0.080	0.000	0.000	0.000	0.000
149	A	162	GLU	-1	-0.757	-0.845	25.583	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	163	ARG	1	0.980	1.000	28.035	0.024	0.024	0.000	0.000	0.000	0.000
151	A	164	SER	0	-0.048	-0.020	26.977	0.005	0.005	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.013	-0.025	21.986	0.004	0.004	0.000	0.000	0.000	0.000
153	A	166	ASP	-1	-0.879	-0.921	25.973	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	167	THR	0	-0.051	-0.040	28.962	0.005	0.005	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.062	-0.012	23.938	0.007	0.007	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.021	0.012	26.394	0.005	0.005	0.000	0.000	0.000	0.000
157	A	170	GLU	-1	-0.850	-0.907	27.177	0.000	0.000	0.000	0.000	0.000	0.000
158	A	171	THR	0	0.001	-0.016	29.536	0.004	0.004	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.021	-0.010	24.003	0.005	0.005	0.000	0.000	0.000	0.000
160	A	173	GLN	0	-0.001	0.013	28.288	0.002	0.002	0.000	0.000	0.000	0.000
161	A	174	HIS	0	-0.002	0.017	30.522	0.002	0.002	0.000	0.000	0.000	0.000
162	A	175	ILE	0	0.022	-0.005	30.062	0.002	0.002	0.000	0.000	0.000	0.000
163	A	176	ASN	0	0.035	0.016	26.559	0.008	0.008	0.000	0.000	0.000	0.000
164	A	177	THR	0	-0.047	-0.036	30.995	0.001	0.001	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.040	-0.017	34.138	0.001	0.001	0.000	0.000	0.000	0.000
166	A	179	PHE	0	-0.015	-0.017	33.047	0.001	0.001	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.814	-0.861	29.813	0.035	0.035	0.000	0.000	0.000	0.000
168	A	181	HIS	0	-0.033	-0.016	32.440	0.004	0.004	0.000	0.000	0.000	0.000
169	A	182	ASN	0	-0.039	-0.013	34.887	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	GLY	0	0.002	0.009	31.344	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.053	-0.021	29.816	0.006	0.006	0.000	0.000	0.000	0.000
172	A	185	HIS	1	0.817	0.859	26.139	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.023	-0.005	26.435	0.004	0.004	0.000	0.000	0.000	0.000
174	A	187	THR	0	-0.003	-0.010	19.966	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	LEU	0	0.028	0.015	20.047	0.001	0.001	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.006	-0.001	17.011	0.002	0.002	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.904	0.943	15.123	0.019	0.019	0.000	0.000	0.000	0.000
178	A	191	ASN	0	0.003	0.012	18.090	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.002	-0.008	21.625	0.006	0.006	0.000	0.000	0.000	0.000
180	A	193	VAL	0	0.035	0.021	22.510	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.034	-0.005	21.772	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	VAL	0	0.014	0.004	24.887	0.000	0.000	0.000	0.000	0.000	0.000
183	A	196	GLN	0	0.041	0.021	22.916	0.004	0.004	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.840	0.912	27.478	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	198	ASP	-1	-0.829	-0.902	26.140	0.072	0.072	0.000	0.000	0.000	0.000
186	A	199	GLN	0	-0.044	-0.040	23.762	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	200	ILE	0	0.023	0.024	24.851	0.006	0.006	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.007	-0.003	20.544	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.008	-0.010	20.302	0.006	0.006	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.896	0.941	23.526	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	204	ALA	0	-0.024	0.007	25.372	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.028	-0.008	20.362	0.000	0.000	0.000	0.000	0.000	0.000
193	A	206	ARG	1	0.843	0.917	24.707	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.006	0.018	27.216	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.022	0.005	26.759	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	209	LEU	0	0.011	-0.002	25.168	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.012	-0.013	28.072	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.083	-0.036	31.553	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	212	HIS	0	0.032	0.037	29.979	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	213	ASN	0	-0.017	-0.020	30.201	0.002	0.002	0.000	0.000	0.000	0.000
201	A	214	SER	0	0.024	-0.014	32.148	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	215	ASN	0	-0.068	-0.022	35.192	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	LEU	0	0.001	0.018	35.106	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	217	ASP	-1	-0.846	-0.922	37.242	0.063	0.063	0.000	0.000	0.000	0.000
205	A	218	GLN	0	0.027	-0.019	37.560	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.935	0.967	39.057	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	220	TYR	0	0.041	0.045	38.534	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	221	VAL	0	0.035	0.014	34.904	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.043	-0.030	38.122	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	THR	0	-0.063	-0.044	39.822	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	224	HIS	1	0.809	0.914	39.600	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	225	ILE	0	0.032	0.030	34.732	0.004	0.004	0.000	0.000	0.000	0.000
213	A	226	ASN	0	0.041	0.010	36.284	0.002	0.002	0.000	0.000	0.000	0.000
214	A	227	GLU	-1	-0.879	-0.952	36.708	0.064	0.064	0.000	0.000	0.000	0.000
215	A	228	PHE	0	-0.016	-0.009	32.111	0.004	0.004	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.008	-0.016	31.793	0.004	0.004	0.000	0.000	0.000	0.000
217	A	230	GLN	0	0.000	0.031	33.142	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	231	PRO	0	-0.024	-0.024	30.639	0.007	0.007	0.000	0.000	0.000	0.000
219	A	232	MET	0	0.019	0.007	25.127	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.807	0.909	28.409	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	234	ASP	-1	-0.859	-0.920	29.801	0.070	0.070	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.770	-0.886	28.446	0.118	0.118	0.000	0.000	0.000	0.000
223	A	236	ILE	0	-0.045	-0.019	31.930	0.001	0.001	0.000	0.000	0.000	0.000
224	A	237	PRO	0	-0.001	0.018	31.267	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	SER	0	-0.022	-0.038	33.834	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	239	ASN	0	-0.042	-0.029	35.643	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.858	-0.888	35.713	0.079	0.079	0.000	0.000	0.000	0.000
228	A	241	HIS	0	0.007	0.012	30.690	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.862	-0.896	32.548	0.092	0.092	0.000	0.000	0.000	0.000
230	A	243	VAL	0	-0.080	-0.036	26.853	0.003	0.003	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.052	0.038	28.106	0.001	0.001	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.003	-0.007	23.298	0.011	0.011	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.020	0.012	20.719	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	247	LEU	0	-0.036	-0.009	16.129	0.030	0.030	0.000	0.000	0.000	0.000
235	A	248	TYR	0	-0.003	-0.010	14.045	-0.058	-0.058	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.028	-0.016	12.650	0.060	0.060	0.000	0.000	0.000	0.000
237	A	250	GLY	0	0.060	0.030	12.201	-0.087	-0.087	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.004	0.013	10.076	0.067	0.067	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.008	0.014	4.865	0.059	0.059	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.058	-0.060	9.469	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	254	SER	0	0.066	0.009	12.989	0.037	0.037	0.000	0.000	0.000	0.000
242	A	255	ILE	0	0.007	0.008	15.212	0.015	0.015	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.794	-0.861	12.565	0.311	0.311	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.738	-0.846	9.786	0.696	0.696	0.000	0.000	0.000	0.000
245	A	258	ALA	0	0.027	0.026	13.619	0.012	0.012	0.000	0.000	0.000	0.000
246	A	259	ASN	0	0.024	0.005	16.303	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	260	TYR	0	-0.064	-0.051	10.221	0.041	0.041	0.000	0.000	0.000	0.000
248	A	261	GLU	-1	-0.926	-0.962	14.714	0.256	0.256	0.000	0.000	0.000	0.000
249	A	262	TYR	0	0.009	0.004	16.590	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	263	VAL	0	0.046	0.016	17.386	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	264	ASN	0	-0.024	-0.007	13.266	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.083	-0.047	17.768	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	266	LEU	0	0.051	0.022	21.039	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	267	LYS	1	0.791	0.915	18.285	-0.336	-0.336	0.000	0.000	0.000	0.000
255	A	268	LYS	1	0.856	0.940	22.787	-0.147	-0.147	0.000	0.000	0.000	0.000
256	A	269	ASP	-1	-0.854	-0.941	25.874	0.127	0.127	0.000	0.000	0.000	0.000
257	A	270	ILE	0	-0.053	-0.026	24.658	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	271	GLY	0	0.042	0.024	25.127	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.057	-0.018	22.224	0.014	0.014	0.000	0.000	0.000	0.000
260	A	273	THR	0	-0.015	-0.010	19.249	0.002	0.002	0.000	0.000	0.000	0.000
261	A	274	LEU	0	0.004	0.004	13.912	0.021	0.021	0.000	0.000	0.000	0.000
262	A	275	THR	0	0.020	0.013	12.639	0.022	0.022	0.000	0.000	0.000	0.000
263	A	276	VAL	0	-0.027	-0.019	9.899	0.131	0.131	0.000	0.000	0.000	0.000
264	A	277	THR	0	0.029	0.016	5.885	-0.243	-0.243	0.000	0.000	0.000	0.000
265	A	278	LEU	0	-0.024	-0.010	7.684	0.212	0.212	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.034	-0.021	2.585	-0.768	-0.163	0.381	-0.345	-0.642	-0.001
267	A	280	SER	0	-0.057	-0.048	5.591	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	281	SER	0	-0.001	0.016	6.081	-0.086	-0.086	0.000	0.000	0.000	0.000
269	A	282	SER	0	0.045	-0.008	6.913	0.060	0.060	0.000	0.000	0.000	0.000
270	A	283	ASN	0	-0.047	-0.014	5.850	0.006	0.006	0.000	0.000	0.000	0.000
271	A	284	GLU	-1	-0.741	-0.825	2.200	-1.212	-0.306	1.841	-1.466	-1.282	-0.002
272	A	285	GLU	-1	-0.866	-0.931	2.436	-6.432	-4.979	1.507	-1.331	-1.629	-0.019
273	A	286	THR	0	-0.112	-0.070	5.077	0.669	0.683	-0.001	-0.005	-0.008	0.000
274	A	287	LYS	1	0.891	0.940	4.603	0.745	0.836	-0.001	-0.003	-0.086	0.000
275	A	288	THR	0	-0.028	-0.047	5.262	0.142	0.142	0.000	0.000	0.000	0.000
276	A	289	ALA	0	0.013	0.010	7.832	0.100	0.100	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.052	-0.012	8.027	-0.092	-0.092	0.000	0.000	0.000	0.000
278	A	291	THR	0	-0.014	-0.004	8.451	0.262	0.262	0.000	0.000	0.000	0.000
279	A	292	TYR	0	-0.019	-0.023	8.595	0.176	0.176	0.000	0.000	0.000	0.000
280	A	293	GLY	0	0.027	0.020	5.806	0.289	0.289	0.000	0.000	0.000	0.000
281	A	294	VAL	0	-0.040	-0.023	6.859	-0.398	-0.398	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.847	0.884	3.916	-0.082	0.063	0.001	-0.040	-0.107	0.000
283	A	296	GLY	0	-0.004	0.009	8.501	-0.111	-0.111	0.000	0.000	0.000	0.000
284	A	297	ILE	0	0.048	0.019	12.185	0.044	0.044	0.000	0.000	0.000	0.000
285	A	298	ASN	0	0.016	0.000	15.025	0.006	0.006	0.000	0.000	0.000	0.000
286	A	299	GLU	-1	-0.855	-0.920	10.664	0.381	0.381	0.000	0.000	0.000	0.000
287	A	300	LEU	0	0.023	0.012	13.083	0.001	0.001	0.000	0.000	0.000	0.000
288	A	301	LEU	0	0.008	-0.006	14.860	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	302	CYS	0	-0.025	-0.018	17.937	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	303	ILE	0	-0.065	-0.024	13.894	-0.027	-0.027	0.000	0.000	0.000	0.000
291	A	304	LEU	0	0.022	0.023	17.127	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	305	ASN	0	0.011	0.005	19.907	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	306	SER	0	-0.089	-0.044	20.716	-0.031	-0.031	0.000	0.000	0.000	0.000

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