FMO DATABASE

FMODB ID: R9LK8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4198201.701211
FMO2-HF: Nuclear repulsion	4083701.699146
FMO2-HF: Total energy	-114500.002066
FMO2-MP2: Total energy	-114835.566958

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.
-6.416	-2.806	7.463	-5.101	-5.97	-0.024

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 : 0.028 / q_NPA : 0.012

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	0.015	0.028	3.382	-2.026	0.461	0.030	-1.236	-1.282	0.004
4	A	4	VAL	0	0.024	0.021	5.418	-0.826	-0.825	-0.001	-0.007	0.007	0.000
5	A	5	PRO	0	0.024	-0.002	7.510	0.328	0.328	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.029	0.018	8.851	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.007	-0.009	11.804	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.968	0.979	14.952	-0.135	-0.135	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.020	-0.001	18.105	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.090	0.055	15.593	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.011	0.009	17.619	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.945	19.175	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.893	-0.952	20.197	0.136	0.136	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.066	-0.048	19.641	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.048	-0.024	21.714	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.043	0.008	24.792	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.029	-0.021	26.461	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.046	-0.025	29.112	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.022	0.002	31.874	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.757	0.867	30.941	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.793	0.883	25.562	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.016	-0.002	24.760	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.002	0.000	20.358	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.012	-0.006	20.703	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.009	-0.007	17.846	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.024	0.017	16.332	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.010	-0.014	16.386	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.828	-0.894	17.515	0.151	0.151	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.026	-0.012	19.797	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.034	0.009	22.920	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.004	-0.032	25.084	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.034	0.008	26.226	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.007	0.009	26.211	0.007	0.007	0.000	0.000	0.000	0.000
34	A	47	LYS	1	0.860	0.900	15.779	-0.183	-0.183	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.005	-0.008	14.012	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	49	ASN	0	0.011	0.013	11.153	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.011	-0.001	15.133	0.011	0.011	0.000	0.000	0.000	0.000
38	A	51	ILE	0	0.002	0.008	18.774	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.733	-0.828	21.754	0.102	0.102	0.000	0.000	0.000	0.000
40	A	53	PRO	0	0.037	0.002	25.317	0.008	0.008	0.000	0.000	0.000	0.000
41	A	54	SER	0	-0.040	-0.039	27.362	0.001	0.001	0.000	0.000	0.000	0.000
42	A	55	GLY	0	0.002	-0.013	25.263	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	56	LEU	0	-0.011	-0.010	21.552	0.007	0.007	0.000	0.000	0.000	0.000
44	A	57	VAL	0	0.006	0.002	24.266	0.004	0.004	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.822	0.911	26.566	-0.101	-0.101	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.057	-0.025	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.031	-0.012	21.320	0.018	0.018	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.030	0.010	25.185	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.837	-0.897	27.444	0.100	0.100	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.029	-0.011	23.079	0.000	0.000	0.000	0.000	0.000	0.000
51	A	64	VAL	0	-0.044	-0.020	27.093	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.963	-0.972	29.243	0.078	0.078	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.080	-0.043	29.098	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	67	GLN	0	0.006	-0.022	31.447	0.003	0.003	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.841	-0.870	30.709	0.108	0.108	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.019	-0.016	26.152	0.011	0.011	0.000	0.000	0.000	0.000
57	A	70	PHE	0	0.005	0.005	27.796	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.034	0.007	23.470	0.015	0.015	0.000	0.000	0.000	0.000
59	A	72	TYR	0	-0.009	-0.033	24.218	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.021	0.008	21.933	0.021	0.021	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.018	-0.007	19.617	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	75	SER	0	0.030	-0.002	21.168	0.010	0.010	0.000	0.000	0.000	0.000
63	A	76	TYR	0	0.013	-0.001	17.880	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.006	0.016	23.912	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	78	GLN	0	0.057	0.021	26.937	0.001	0.001	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.818	0.888	30.547	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	80	SER	0	0.029	0.019	32.666	0.003	0.003	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.810	-0.902	30.161	0.078	0.078	0.000	0.000	0.000	0.000
69	A	82	LEU	0	0.009	0.007	26.314	0.002	0.002	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.747	-0.861	30.360	0.081	0.081	0.000	0.000	0.000	0.000
71	A	84	ILE	0	-0.096	-0.053	33.770	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	85	MET	0	-0.060	-0.019	26.821	0.000	0.000	0.000	0.000	0.000	0.000
73	A	86	PHE	0	0.050	0.009	25.861	0.001	0.001	0.000	0.000	0.000	0.000
74	A	87	LYS	1	0.914	0.974	31.938	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	88	ARG	1	0.868	0.931	34.632	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	89	TYR	0	-0.017	-0.002	30.962	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.033	0.018	31.835	0.006	0.006	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.062	0.014	31.270	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	ILE	0	-0.020	0.007	25.970	0.007	0.007	0.000	0.000	0.000	0.000
80	A	93	GLY	0	0.011	0.014	28.429	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.042	-0.028	27.365	0.011	0.011	0.000	0.000	0.000	0.000
82	A	95	ILE	0	0.001	0.001	24.493	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.031	0.014	25.699	0.009	0.009	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.723	-0.861	26.539	0.085	0.085	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.049	-0.053	21.162	0.011	0.011	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.056	0.008	24.095	0.008	0.008	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.025	-0.015	26.659	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	101	PHE	0	0.026	0.011	29.709	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	102	VAL	0	0.021	0.016	28.988	0.009	0.009	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.762	0.883	31.007	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.053	0.020	31.497	0.006	0.006	0.000	0.000	0.000	0.000
92	A	105	ILE	0	0.054	0.030	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	106	GLY	0	-0.023	0.003	33.193	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	107	ALA	0	-0.066	-0.020	35.960	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.940	0.961	37.082	-0.059	-0.059	0.000	0.000	0.000	0.000
96	A	109	ASN	0	0.003	-0.008	38.775	0.000	0.000	0.000	0.000	0.000	0.000
97	A	110	TRP	0	0.001	-0.017	30.293	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.003	0.001	34.220	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.041	-0.037	34.256	0.005	0.005	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.018	-0.004	29.522	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.036	0.018	32.733	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.784	-0.886	34.172	0.052	0.052	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.858	0.919	37.706	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	117	ASP	-1	-0.827	-0.910	40.019	0.041	0.041	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.833	-0.896	35.975	0.061	0.061	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.032	-0.009	33.995	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	120	ASN	0	-0.051	-0.041	37.862	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	121	SER	0	-0.027	-0.016	40.632	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	TRP	0	-0.016	-0.010	35.814	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	MET	0	-0.013	0.014	33.207	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	124	PRO	0	0.003	-0.003	37.158	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.862	-0.908	38.930	0.029	0.029	0.000	0.000	0.000	0.000
113	A	126	ILE	0	0.008	0.002	32.293	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	127	VAL	0	-0.011	-0.007	34.717	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.884	0.931	35.921	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.051	-0.006	33.701	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	130	VAL	0	0.043	0.012	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.908	-0.968	33.993	0.033	0.033	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.051	-0.031	36.768	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.787	0.866	32.758	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	134	VAL	0	-0.029	-0.007	33.112	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.944	-0.967	35.206	0.018	0.018	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.894	0.954	36.888	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.043	-0.006	29.977	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	138	PRO	0	0.046	0.040	33.838	0.002	0.002	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.010	-0.007	32.769	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.045	-0.020	30.325	0.003	0.003	0.000	0.000	0.000	0.000
128	A	141	PHE	0	0.000	-0.021	27.938	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	CYS	0	-0.004	0.004	30.751	0.003	0.003	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.779	-0.830	26.977	0.086	0.086	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.023	-0.005	30.918	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	LEU	0	-0.054	-0.008	28.440	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	146	ASP	-1	-0.847	-0.902	32.718	0.064	0.064	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.064	-0.053	31.454	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	148	THR	0	-0.075	-0.048	27.139	0.004	0.004	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.026	0.010	29.073	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	150	ARG	1	0.791	0.857	22.598	-0.096	-0.096	0.000	0.000	0.000	0.000
138	A	151	PHE	0	0.027	0.026	27.672	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	152	HIS	0	-0.038	-0.038	24.973	0.001	0.001	0.000	0.000	0.000	0.000
140	A	153	ALA	0	0.050	0.002	25.070	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	154	GLY	0	-0.011	-0.005	26.683	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.811	0.884	27.240	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	156	SER	0	0.038	0.021	29.055	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	157	PHE	0	-0.007	-0.019	20.735	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	158	SER	0	-0.051	-0.040	25.994	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.842	-0.892	28.082	0.002	0.002	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.867	-0.938	30.102	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.802	0.871	22.048	0.029	0.029	0.000	0.000	0.000	0.000
149	A	162	GLU	-1	-0.750	-0.832	24.968	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	163	ARG	1	0.977	0.992	27.450	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	164	SER	0	-0.011	0.001	26.833	0.005	0.005	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.040	-0.022	21.655	0.006	0.006	0.000	0.000	0.000	0.000
153	A	166	ASP	-1	-0.863	-0.924	25.644	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	167	THR	0	-0.050	-0.043	28.562	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.059	0.004	23.510	0.007	0.007	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.027	0.016	26.341	0.005	0.005	0.000	0.000	0.000	0.000
157	A	170	GLU	-1	-0.859	-0.918	27.139	0.022	0.022	0.000	0.000	0.000	0.000
158	A	171	THR	0	0.005	-0.015	29.203	0.002	0.002	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.021	-0.012	23.824	0.004	0.004	0.000	0.000	0.000	0.000
160	A	173	GLN	0	-0.005	0.005	28.070	0.001	0.001	0.000	0.000	0.000	0.000
161	A	174	HIS	0	0.001	0.019	30.439	0.002	0.002	0.000	0.000	0.000	0.000
162	A	175	ILE	0	0.019	0.004	29.926	0.001	0.001	0.000	0.000	0.000	0.000
163	A	176	ASN	0	0.030	0.005	26.646	0.006	0.006	0.000	0.000	0.000	0.000
164	A	177	THR	0	-0.046	-0.044	31.023	0.000	0.000	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.038	-0.015	34.208	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	179	PHE	0	-0.030	-0.024	32.968	0.000	0.000	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.827	-0.872	29.693	0.050	0.050	0.000	0.000	0.000	0.000
168	A	181	HIS	0	-0.021	-0.014	32.425	0.004	0.004	0.000	0.000	0.000	0.000
169	A	182	ASN	0	-0.029	-0.002	34.864	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	183	GLY	0	0.004	0.010	31.605	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.051	-0.024	30.042	0.007	0.007	0.000	0.000	0.000	0.000
172	A	185	HIS	1	0.810	0.859	26.315	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.018	-0.002	26.623	0.005	0.005	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.011	-0.004	20.199	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	188	LEU	0	0.020	0.013	19.543	0.002	0.002	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.015	0.000	17.410	0.013	0.013	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.879	0.938	14.866	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	191	ASN	0	-0.018	-0.004	17.796	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	192	SER	0	0.014	0.004	21.378	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	193	VAL	0	0.020	0.012	22.479	0.002	0.002	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.026	0.004	22.044	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	195	VAL	0	0.026	0.000	24.895	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	196	GLN	0	0.018	0.017	23.683	0.009	0.009	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.841	0.911	27.968	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	198	ASP	-1	-0.818	-0.888	26.461	0.091	0.091	0.000	0.000	0.000	0.000
186	A	199	GLN	0	-0.019	-0.037	24.272	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	200	ILE	0	0.008	0.016	25.357	0.007	0.007	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.027	0.014	20.934	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.000	-0.002	20.790	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.878	0.948	24.006	-0.097	-0.097	0.000	0.000	0.000	0.000
191	A	204	ALA	0	-0.018	0.002	25.932	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.033	-0.015	20.887	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	206	ARG	1	0.815	0.881	25.307	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.015	0.013	28.083	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.029	0.010	27.470	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	209	LEU	0	0.010	0.004	25.937	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.010	-0.011	28.900	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.097	-0.050	32.387	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	212	HIS	0	0.034	0.039	30.382	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	213	ASN	0	-0.030	-0.023	30.822	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	214	SER	0	0.001	-0.020	32.873	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	215	ASN	0	-0.056	-0.024	35.756	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	LEU	0	0.015	0.032	35.804	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	217	ASP	-1	-0.794	-0.894	37.613	0.063	0.063	0.000	0.000	0.000	0.000
205	A	218	GLN	0	-0.002	-0.020	37.997	0.000	0.000	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.908	0.946	39.510	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	220	TYR	0	-0.014	-0.012	39.054	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	221	VAL	0	0.038	0.013	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.025	-0.020	38.619	0.000	0.000	0.000	0.000	0.000	0.000
210	A	223	THR	0	-0.086	-0.056	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	224	HIS	1	0.828	0.923	40.111	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	225	ILE	0	0.016	0.029	35.093	0.003	0.003	0.000	0.000	0.000	0.000
213	A	226	ASN	0	0.053	0.020	36.421	0.003	0.003	0.000	0.000	0.000	0.000
214	A	227	GLU	-1	-0.846	-0.919	36.728	0.064	0.064	0.000	0.000	0.000	0.000
215	A	228	PHE	0	-0.014	-0.005	32.394	0.004	0.004	0.000	0.000	0.000	0.000
216	A	229	GLN	0	0.004	-0.003	31.961	0.004	0.004	0.000	0.000	0.000	0.000
217	A	230	GLN	0	0.011	0.029	33.138	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	231	PRO	0	-0.006	-0.005	30.548	0.007	0.007	0.000	0.000	0.000	0.000
219	A	232	MET	0	0.009	-0.001	25.502	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.775	0.881	28.233	-0.064	-0.064	0.000	0.000	0.000	0.000
221	A	234	ASP	-1	-0.838	-0.891	30.113	0.066	0.066	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.748	-0.855	28.385	0.115	0.115	0.000	0.000	0.000	0.000
223	A	236	ILE	0	-0.037	-0.027	31.696	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	237	PRO	0	-0.003	0.017	31.801	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	238	SER	0	-0.018	-0.038	34.099	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	239	ASN	0	-0.060	-0.037	36.091	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.829	-0.868	35.970	0.069	0.069	0.000	0.000	0.000	0.000
228	A	241	HIS	0	-0.015	-0.010	31.229	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.849	-0.895	32.650	0.081	0.081	0.000	0.000	0.000	0.000
230	A	243	VAL	0	-0.087	-0.039	27.426	0.002	0.002	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.052	0.040	28.871	0.005	0.005	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.030	0.006	23.896	0.006	0.006	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.013	0.003	21.656	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	247	LEU	0	-0.028	0.000	16.864	0.021	0.021	0.000	0.000	0.000	0.000
235	A	248	TYR	0	-0.010	-0.018	14.741	-0.052	-0.052	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.037	-0.033	13.204	0.053	0.053	0.000	0.000	0.000	0.000
237	A	250	GLY	0	0.050	0.030	12.919	-0.096	-0.096	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.005	0.010	10.664	0.099	0.099	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.001	0.013	5.230	0.061	0.061	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.026	-0.046	9.757	-0.148	-0.148	0.000	0.000	0.000	0.000
241	A	254	SER	0	0.046	0.003	13.194	0.033	0.033	0.000	0.000	0.000	0.000
242	A	255	ILE	0	-0.001	0.013	15.601	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.800	-0.862	12.827	0.412	0.412	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.743	-0.848	10.396	0.757	0.757	0.000	0.000	0.000	0.000
245	A	258	ALA	0	0.046	0.035	14.077	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	259	ASN	0	0.013	0.008	16.765	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	260	TYR	0	-0.063	-0.056	10.843	0.012	0.012	0.000	0.000	0.000	0.000
248	A	261	GLU	-1	-0.930	-0.967	15.186	0.223	0.223	0.000	0.000	0.000	0.000
249	A	262	TYR	0	-0.027	-0.028	17.100	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	263	VAL	0	0.052	0.024	18.062	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	264	ASN	0	-0.011	0.001	13.847	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.082	-0.053	18.365	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	266	LEU	0	0.041	0.014	21.625	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	267	LYS	1	0.813	0.919	18.734	-0.260	-0.260	0.000	0.000	0.000	0.000
255	A	268	LYS	1	0.855	0.934	23.313	-0.128	-0.128	0.000	0.000	0.000	0.000
256	A	269	ASP	-1	-0.839	-0.933	26.525	0.109	0.109	0.000	0.000	0.000	0.000
257	A	270	ILE	0	-0.042	-0.014	24.863	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	271	GLY	0	0.027	0.030	25.901	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.043	-0.031	22.816	0.011	0.011	0.000	0.000	0.000	0.000
260	A	273	THR	0	-0.029	-0.011	20.027	0.006	0.006	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.010	0.004	14.498	0.009	0.009	0.000	0.000	0.000	0.000
262	A	275	THR	0	0.009	0.012	13.226	0.023	0.023	0.000	0.000	0.000	0.000
263	A	276	VAL	0	-0.021	-0.011	10.637	0.097	0.097	0.000	0.000	0.000	0.000
264	A	277	THR	0	0.022	0.020	6.496	-0.129	-0.129	0.000	0.000	0.000	0.000
265	A	278	LEU	0	-0.019	-0.012	8.064	0.245	0.245	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.020	0.003	3.097	-1.103	-0.355	0.096	-0.304	-0.540	0.001
267	A	280	SER	0	-0.051	-0.042	5.540	-0.282	-0.282	0.000	0.000	0.000	0.000
268	A	281	SER	0	0.006	-0.011	5.960	-0.086	-0.086	0.000	0.000	0.000	0.000
269	A	282	SER	0	-0.055	-0.056	6.401	0.032	0.032	0.000	0.000	0.000	0.000
270	A	283	ASN	0	-0.004	0.009	5.805	0.057	0.057	0.000	0.000	0.000	0.000
271	A	284	GLU	-1	-0.744	-0.822	2.053	-1.467	-0.136	4.251	-3.343	-2.239	-0.011
272	A	285	GLU	-1	-0.828	-0.895	2.320	-3.358	-4.568	3.082	-0.144	-1.727	-0.018
273	A	286	THR	0	-0.079	-0.043	4.831	0.526	0.526	0.000	0.000	0.000	0.000
274	A	287	LYS	1	0.841	0.898	4.642	0.649	0.708	-0.001	-0.004	-0.053	0.000
275	A	288	THR	0	-0.025	-0.040	5.865	0.128	0.128	0.000	0.000	0.000	0.000
276	A	289	ALA	0	0.029	0.021	8.485	0.003	0.003	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.040	-0.013	8.472	-0.108	-0.108	0.000	0.000	0.000	0.000
278	A	291	THR	0	-0.027	-0.017	8.949	0.191	0.191	0.000	0.000	0.000	0.000
279	A	292	TYR	0	-0.035	-0.026	9.017	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	293	GLY	0	0.020	0.014	6.251	0.363	0.363	0.000	0.000	0.000	0.000
281	A	294	VAL	0	-0.040	-0.025	7.338	-0.499	-0.499	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.838	0.874	3.430	0.015	0.209	0.006	-0.063	-0.136	0.000
283	A	296	GLY	0	-0.008	0.005	8.800	-0.091	-0.091	0.000	0.000	0.000	0.000
284	A	297	ILE	0	0.028	0.011	12.626	0.026	0.026	0.000	0.000	0.000	0.000
285	A	298	ASN	0	0.018	-0.002	15.434	0.002	0.002	0.000	0.000	0.000	0.000
286	A	299	GLU	-1	-0.832	-0.904	11.006	0.401	0.401	0.000	0.000	0.000	0.000
287	A	300	LEU	0	0.043	0.017	13.570	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	301	LEU	0	0.000	0.002	15.145	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	302	CYS	0	-0.021	-0.019	18.310	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	303	ILE	0	-0.059	-0.021	13.933	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	304	LEU	0	0.026	0.025	17.585	-0.024	-0.024	0.000	0.000	0.000	0.000
292	A	305	ASN	0	0.027	0.008	20.103	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	306	SER	0	-0.124	-0.070	20.997	-0.033	-0.033	0.000	0.000	0.000	0.000

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