FMO DATABASE

FMODB ID: 49M9N

Calculation Name: 4HUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q03PY5

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3488566.877638
FMO2-HF: Nuclear repulsion	3383213.010748
FMO2-HF: Total energy	-105353.86689
FMO2-MP2: Total energy	-105662.437675

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(B:3:GLU)

Summations of interaction energy for fragment #1(B:3:GLU)

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.
116.348	125.039	24.375	-15.994	-17.072	0.103

Interaction energy analysis for fragmet #1(B:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.849 / q_NPA : -0.907

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	B	5	ILE	0	-0.003	0.001	3.145	2.450	6.577	0.091	-2.041	-2.176	0.002
4	B	6	ILE	0	-0.007	0.015	5.416	-3.272	-3.272	0.000	0.000	0.000	0.000
5	B	7	SER	0	-0.002	-0.021	8.991	1.042	1.042	0.000	0.000	0.000	0.000
6	B	8	VAL	0	-0.046	-0.027	11.641	-1.108	-1.108	0.000	0.000	0.000	0.000
7	B	9	ASP	-1	-0.919	-0.949	13.606	17.021	17.021	0.000	0.000	0.000	0.000
8	B	10	HIS	0	-0.044	-0.025	15.610	-0.961	-0.961	0.000	0.000	0.000	0.000
9	B	11	LEU	0	-0.052	-0.018	19.215	-0.089	-0.089	0.000	0.000	0.000	0.000
10	B	12	THR	0	0.045	0.017	21.282	-0.124	-0.124	0.000	0.000	0.000	0.000
11	B	13	TYR	0	-0.020	-0.014	25.027	-0.065	-0.065	0.000	0.000	0.000	0.000
12	B	14	GLN	0	-0.065	-0.032	27.124	-0.464	-0.464	0.000	0.000	0.000	0.000
13	B	15	TYR	0	0.015	0.053	30.819	0.023	0.023	0.000	0.000	0.000	0.000
14	B	16	ASP	-1	-0.864	-0.987	32.652	8.673	8.673	0.000	0.000	0.000	0.000
15	B	17	GLU	-1	-1.028	-1.010	29.172	9.841	9.841	0.000	0.000	0.000	0.000
16	B	18	ASN	0	-0.080	-0.033	28.707	0.494	0.494	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.001	-0.002	28.742	-0.192	-0.192	0.000	0.000	0.000	0.000
18	B	20	ALA	0	-0.026	-0.008	24.014	-0.052	-0.052	0.000	0.000	0.000	0.000
19	B	21	PRO	0	0.007	0.008	22.577	-0.182	-0.182	0.000	0.000	0.000	0.000
20	B	22	ALA	0	0.045	0.024	22.603	0.502	0.502	0.000	0.000	0.000	0.000
21	B	23	LEU	0	-0.034	0.005	16.564	0.081	0.081	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.061	-0.054	19.968	-0.493	-0.493	0.000	0.000	0.000	0.000
23	B	25	ASP	-1	-0.883	-0.953	17.636	16.081	16.081	0.000	0.000	0.000	0.000
24	B	26	VAL	0	-0.002	0.005	12.971	0.523	0.523	0.000	0.000	0.000	0.000
25	B	27	SER	0	0.013	-0.002	11.635	0.754	0.754	0.000	0.000	0.000	0.000
26	B	28	PHE	0	0.001	-0.003	8.229	-0.674	-0.674	0.000	0.000	0.000	0.000
27	B	29	THR	0	-0.003	0.002	4.505	-1.725	-1.666	-0.001	-0.012	-0.046	0.000
28	B	30	VAL	0	0.016	0.022	3.335	-4.325	-3.638	0.015	-0.154	-0.548	0.000
29	B	31	HIS	0	-0.049	-0.041	1.723	-33.686	-34.315	22.773	-12.080	-10.064	0.080
30	B	32	ALA	0	0.000	-0.014	2.755	-20.688	-17.980	0.362	-0.835	-2.234	0.017
31	B	33	GLY	0	0.015	0.017	4.196	-5.280	-5.123	0.003	-0.073	-0.086	0.000
32	B	34	GLU	-1	-0.852	-0.912	6.144	33.103	33.103	0.000	0.000	0.000	0.000
33	B	35	TRP	0	-0.031	-0.024	7.786	-0.742	-0.742	0.000	0.000	0.000	0.000
34	B	36	LEU	0	0.018	0.022	8.301	-0.803	-0.803	0.000	0.000	0.000	0.000
35	B	37	ALA	0	0.010	0.016	10.317	-1.071	-1.071	0.000	0.000	0.000	0.000
36	B	38	ILE	0	-0.018	-0.006	10.794	0.314	0.314	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.003	-0.004	14.854	-0.831	-0.831	0.000	0.000	0.000	0.000
38	B	40	GLY	0	0.065	0.026	18.629	0.396	0.396	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.041	0.037	21.375	0.024	0.024	0.000	0.000	0.000	0.000
40	B	42	ASN	0	-0.019	-0.029	24.042	0.496	0.496	0.000	0.000	0.000	0.000
41	B	43	GLY	0	0.005	0.003	25.469	-0.209	-0.209	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.033	0.041	21.825	0.219	0.219	0.000	0.000	0.000	0.000
43	B	45	GLY	0	0.036	-0.003	20.102	-0.100	-0.100	0.000	0.000	0.000	0.000
44	B	46	LYS	1	0.871	0.947	17.099	-12.685	-12.685	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.032	0.015	16.885	0.633	0.633	0.000	0.000	0.000	0.000
46	B	48	THR	0	-0.024	-0.028	17.777	0.140	0.140	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.014	-0.004	12.814	0.345	0.345	0.000	0.000	0.000	0.000
48	B	50	ALA	0	0.007	0.004	13.022	1.051	1.051	0.000	0.000	0.000	0.000
49	B	51	LYS	1	0.848	0.910	13.054	-13.146	-13.146	0.000	0.000	0.000	0.000
50	B	52	SER	0	0.036	0.025	14.400	-0.231	-0.231	0.000	0.000	0.000	0.000
51	B	53	LEU	0	-0.020	0.000	8.084	0.795	0.795	0.000	0.000	0.000	0.000
52	B	54	ASP	-1	-0.771	-0.861	10.175	17.110	17.110	0.000	0.000	0.000	0.000
53	B	55	GLY	0	-0.029	-0.032	12.624	-0.155	-0.155	0.000	0.000	0.000	0.000
54	B	56	LEU	0	-0.122	-0.058	15.684	-0.779	-0.779	0.000	0.000	0.000	0.000
55	B	57	LEU	0	0.011	0.003	17.019	0.258	0.258	0.000	0.000	0.000	0.000
56	B	58	PRO	0	-0.004	0.013	18.224	0.506	0.506	0.000	0.000	0.000	0.000
57	B	59	PHE	0	0.036	0.020	13.779	-0.615	-0.615	0.000	0.000	0.000	0.000
58	B	60	THR	0	-0.038	-0.036	19.588	-0.066	-0.066	0.000	0.000	0.000	0.000
59	B	61	GLN	0	-0.053	-0.029	19.364	-0.345	-0.345	0.000	0.000	0.000	0.000
60	B	62	GLY	0	0.113	0.065	15.569	0.248	0.248	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.093	-0.040	11.452	0.349	0.349	0.000	0.000	0.000	0.000
62	B	64	VAL	0	0.100	0.061	9.089	1.202	1.202	0.000	0.000	0.000	0.000
63	B	65	THR	0	-0.058	-0.017	5.755	-0.266	-0.266	0.000	0.000	0.000	0.000
64	B	66	VAL	0	0.098	0.047	4.372	2.748	2.855	-0.001	-0.048	-0.059	0.000
65	B	67	GLY	0	0.032	0.020	3.270	-2.126	-1.636	0.008	-0.160	-0.337	0.000
66	B	68	GLY	0	-0.043	0.003	4.320	-3.635	-3.425	-0.001	-0.026	-0.184	0.000
67	B	69	ILE	0	-0.049	-0.036	6.731	-2.139	-2.139	0.000	0.000	0.000	0.000
68	B	70	THR	0	-0.010	-0.017	8.449	1.776	1.776	0.000	0.000	0.000	0.000
69	B	71	LEU	0	-0.035	-0.018	10.625	-1.339	-1.339	0.000	0.000	0.000	0.000
70	B	72	THR	0	-0.008	-0.020	12.313	-0.915	-0.915	0.000	0.000	0.000	0.000
71	B	73	PRO	0	0.013	0.001	15.885	-0.037	-0.037	0.000	0.000	0.000	0.000
72	B	74	GLU	-1	-0.971	-0.981	18.338	12.296	12.296	0.000	0.000	0.000	0.000
73	B	75	THR	0	0.049	-0.001	13.779	0.460	0.460	0.000	0.000	0.000	0.000
74	B	76	VAL	0	0.005	0.024	13.211	0.864	0.864	0.000	0.000	0.000	0.000
75	B	77	TRP	0	0.008	0.005	13.287	0.684	0.684	0.000	0.000	0.000	0.000
76	B	78	GLN	0	0.041	0.015	11.925	0.312	0.312	0.000	0.000	0.000	0.000
77	B	79	VAL	0	-0.005	0.007	8.510	1.095	1.095	0.000	0.000	0.000	0.000
78	B	80	ARG	1	0.807	0.871	9.356	-14.134	-14.134	0.000	0.000	0.000	0.000
79	B	81	GLU	-1	-0.974	-0.970	11.623	16.424	16.424	0.000	0.000	0.000	0.000
80	B	82	GLN	0	-0.019	-0.009	5.443	2.535	2.535	0.000	0.000	0.000	0.000
81	B	83	ILE	0	0.018	-0.005	6.484	1.799	1.799	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.028	0.033	8.751	-1.374	-1.374	0.000	0.000	0.000	0.000
83	B	85	MET	0	-0.033	-0.018	11.275	0.827	0.827	0.000	0.000	0.000	0.000
84	B	86	ILE	0	-0.015	0.010	13.589	-0.807	-0.807	0.000	0.000	0.000	0.000
85	B	87	PHE	0	-0.001	-0.011	16.567	0.343	0.343	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.006	0.006	18.978	-0.456	-0.456	0.000	0.000	0.000	0.000
87	B	89	ASN	0	-0.012	-0.026	21.773	-0.315	-0.315	0.000	0.000	0.000	0.000
88	B	90	PRO	0	0.019	0.009	24.247	0.055	0.055	0.000	0.000	0.000	0.000
89	B	91	ASP	-1	-0.894	-0.938	25.188	8.923	8.923	0.000	0.000	0.000	0.000
90	B	92	ASN	0	-0.070	-0.039	26.039	-0.347	-0.347	0.000	0.000	0.000	0.000
91	B	93	GLN	0	-0.028	-0.035	20.239	0.516	0.516	0.000	0.000	0.000	0.000
92	B	94	PHE	0	0.029	0.022	23.060	0.189	0.189	0.000	0.000	0.000	0.000
93	B	95	VAL	0	-0.014	-0.002	24.727	0.078	0.078	0.000	0.000	0.000	0.000
94	B	96	GLY	0	0.095	0.051	26.774	0.191	0.191	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.082	-0.035	29.391	-0.083	-0.083	0.000	0.000	0.000	0.000
96	B	98	THR	0	-0.014	-0.016	31.499	-0.114	-0.114	0.000	0.000	0.000	0.000
97	B	99	VAL	0	0.024	0.012	26.767	0.260	0.260	0.000	0.000	0.000	0.000
98	B	100	GLU	-1	-0.921	-0.956	26.889	9.074	9.074	0.000	0.000	0.000	0.000
99	B	101	ASP	-1	-0.843	-0.941	26.684	9.047	9.047	0.000	0.000	0.000	0.000
100	B	102	ASP	-1	-0.886	-0.943	23.540	11.221	11.221	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.057	-0.033	21.704	0.403	0.403	0.000	0.000	0.000	0.000
102	B	104	ALA	0	-0.026	-0.024	22.061	0.468	0.468	0.000	0.000	0.000	0.000
103	B	105	PHE	0	0.044	0.034	21.992	0.114	0.114	0.000	0.000	0.000	0.000
104	B	106	GLY	0	0.044	0.016	19.421	0.102	0.102	0.000	0.000	0.000	0.000
105	B	107	LEU	0	-0.076	-0.047	19.391	0.234	0.234	0.000	0.000	0.000	0.000
106	B	108	GLU	-1	-0.900	-0.968	21.455	9.739	9.739	0.000	0.000	0.000	0.000
107	B	109	ASN	0	-0.053	-0.014	20.452	0.198	0.198	0.000	0.000	0.000	0.000
108	B	110	ARG	1	0.885	0.954	15.854	-14.827	-14.827	0.000	0.000	0.000	0.000
109	B	111	GLN	0	-0.081	-0.053	20.733	-0.083	-0.083	0.000	0.000	0.000	0.000
110	B	112	ILE	0	-0.017	0.014	20.687	-0.145	-0.145	0.000	0.000	0.000	0.000
111	B	113	SER	0	-0.004	-0.017	24.155	-0.358	-0.358	0.000	0.000	0.000	0.000
112	B	114	ARG	0	0.029	0.010	27.814	0.196	0.196	0.000	0.000	0.000	0.000
113	B	115	ASP	-1	-0.918	-0.972	29.270	8.995	8.995	0.000	0.000	0.000	0.000
114	B	116	GLU	-1	-0.922	-0.954	24.506	11.064	11.064	0.000	0.000	0.000	0.000
115	B	117	MET	0	-0.007	0.001	24.756	0.220	0.220	0.000	0.000	0.000	0.000
116	B	118	VAL	0	0.015	0.019	25.806	0.143	0.143	0.000	0.000	0.000	0.000
117	B	119	PRO	0	-0.017	-0.003	26.404	0.039	0.039	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.904	0.961	18.375	-12.914	-12.914	0.000	0.000	0.000	0.000
119	B	121	VAL	0	0.073	0.033	22.821	0.352	0.352	0.000	0.000	0.000	0.000
120	B	122	GLN	0	-0.030	-0.010	24.413	0.043	0.043	0.000	0.000	0.000	0.000
121	B	123	ALA	0	-0.039	-0.036	23.227	0.005	0.005	0.000	0.000	0.000	0.000
122	B	124	ALA	0	0.018	0.030	20.662	0.440	0.440	0.000	0.000	0.000	0.000
123	B	125	LEU	0	0.040	0.005	21.780	0.195	0.195	0.000	0.000	0.000	0.000
124	B	126	ALA	0	-0.048	-0.025	24.496	-0.171	-0.171	0.000	0.000	0.000	0.000
125	B	127	GLN	0	-0.031	-0.007	18.244	0.421	0.421	0.000	0.000	0.000	0.000
126	B	128	VAL	0	-0.006	0.018	20.062	0.048	0.048	0.000	0.000	0.000	0.000
127	B	129	GLY	0	0.025	0.013	22.553	-0.339	-0.339	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.063	-0.049	25.045	-0.357	-0.357	0.000	0.000	0.000	0.000
129	B	131	THR	0	0.039	0.027	27.520	-0.218	-0.218	0.000	0.000	0.000	0.000
130	B	132	SER	0	-0.023	-0.016	29.432	-0.130	-0.130	0.000	0.000	0.000	0.000
131	B	133	PHE	0	-0.047	-0.037	29.854	-0.300	-0.300	0.000	0.000	0.000	0.000
132	B	134	ALA	0	0.033	0.023	29.820	-0.011	-0.011	0.000	0.000	0.000	0.000
133	B	135	GLN	0	-0.043	-0.027	30.850	-0.058	-0.058	0.000	0.000	0.000	0.000
134	B	136	ARG	1	0.836	0.933	32.858	-8.252	-8.252	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.808	-0.897	32.274	7.916	7.916	0.000	0.000	0.000	0.000
136	B	138	PRO	0	0.053	0.044	29.407	-0.063	-0.063	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.036	-0.032	31.207	0.128	0.128	0.000	0.000	0.000	0.000
138	B	140	SER	0	-0.109	-0.052	33.975	-0.138	-0.138	0.000	0.000	0.000	0.000
139	B	141	LEU	0	-0.031	-0.019	29.061	-0.103	-0.103	0.000	0.000	0.000	0.000
140	B	142	SER	0	0.039	0.006	30.025	0.175	0.175	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.073	0.034	28.052	-0.133	-0.133	0.000	0.000	0.000	0.000
142	B	144	GLY	0	0.033	0.009	25.661	0.371	0.371	0.000	0.000	0.000	0.000
143	B	145	GLN	0	-0.033	-0.022	25.329	0.147	0.147	0.000	0.000	0.000	0.000
144	B	146	LYS	1	0.872	0.939	25.582	-8.908	-8.908	0.000	0.000	0.000	0.000
145	B	147	GLN	0	0.042	0.024	20.518	0.127	0.127	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.847	0.919	20.924	-10.366	-10.366	0.000	0.000	0.000	0.000
147	B	149	VAL	0	-0.009	0.000	21.513	0.287	0.287	0.000	0.000	0.000	0.000
148	B	150	ALA	0	0.114	0.073	19.712	0.131	0.131	0.000	0.000	0.000	0.000
149	B	151	LEU	0	-0.047	-0.036	15.110	0.521	0.521	0.000	0.000	0.000	0.000
150	B	152	ALA	0	-0.009	-0.005	17.259	0.551	0.551	0.000	0.000	0.000	0.000
151	B	153	GLY	0	0.053	0.021	19.134	0.167	0.167	0.000	0.000	0.000	0.000
152	B	154	ILE	0	-0.044	-0.014	12.638	0.349	0.349	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.015	-0.013	14.367	0.804	0.804	0.000	0.000	0.000	0.000
154	B	156	ALA	0	-0.026	0.004	15.870	0.224	0.224	0.000	0.000	0.000	0.000
155	B	157	ILE	0	-0.044	-0.036	13.504	-0.155	-0.155	0.000	0.000	0.000	0.000
156	B	158	ALA	0	-0.055	-0.006	13.412	0.646	0.646	0.000	0.000	0.000	0.000
157	B	159	PRO	0	-0.013	0.011	8.785	0.757	0.757	0.000	0.000	0.000	0.000
158	B	160	LYS	1	0.870	0.927	4.343	-31.782	-31.631	-0.001	-0.009	-0.141	0.000
159	B	161	ILE	0	-0.045	-0.029	2.141	2.069	2.449	1.126	-0.523	-0.984	0.004
160	B	162	LEU	0	-0.015	0.001	5.985	-2.087	-2.087	0.000	0.000	0.000	0.000
161	B	163	ILE	0	0.016	-0.008	8.332	0.732	0.732	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.025	-0.030	10.880	-1.264	-1.264	0.000	0.000	0.000	0.000
163	B	165	ASP	-1	-0.807	-0.909	14.363	14.494	14.494	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.800	-0.911	16.563	11.787	11.787	0.000	0.000	0.000	0.000
165	B	167	ALA	0	0.010	0.030	18.385	-0.729	-0.729	0.000	0.000	0.000	0.000
166	B	168	THR	0	-0.008	-0.028	20.227	-0.727	-0.727	0.000	0.000	0.000	0.000
167	B	169	SER	0	-0.043	-0.037	22.505	-0.687	-0.687	0.000	0.000	0.000	0.000
168	B	170	MET	0	-0.037	-0.003	24.440	-0.446	-0.446	0.000	0.000	0.000	0.000
169	B	171	LEU	0	-0.036	0.009	23.457	-0.341	-0.341	0.000	0.000	0.000	0.000
170	B	172	ASP	-1	-0.833	-0.918	27.668	9.303	9.303	0.000	0.000	0.000	0.000
171	B	173	PRO	0	0.007	-0.015	28.623	0.299	0.299	0.000	0.000	0.000	0.000
172	B	174	GLN	0	-0.027	-0.013	28.245	0.254	0.254	0.000	0.000	0.000	0.000
173	B	175	GLY	0	0.003	-0.002	27.089	0.294	0.294	0.000	0.000	0.000	0.000
174	B	176	ARG	1	0.885	0.935	24.084	-10.138	-10.138	0.000	0.000	0.000	0.000
175	B	177	ILE	0	-0.008	-0.004	23.570	0.460	0.460	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.868	-0.931	24.196	10.303	10.303	0.000	0.000	0.000	0.000
177	B	179	MET	0	-0.006	0.008	17.993	0.216	0.216	0.000	0.000	0.000	0.000
178	B	180	LEU	0	0.038	0.007	19.209	0.537	0.537	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.017	0.000	19.077	0.715	0.715	0.000	0.000	0.000	0.000
180	B	182	ILE	0	0.011	-0.007	19.024	0.308	0.308	0.000	0.000	0.000	0.000
181	B	183	VAL	0	0.038	0.029	14.063	0.474	0.474	0.000	0.000	0.000	0.000
182	B	184	ARG	1	0.866	0.931	15.151	-13.365	-13.365	0.000	0.000	0.000	0.000
183	B	185	GLN	0	-0.017	-0.014	16.670	0.532	0.532	0.000	0.000	0.000	0.000
184	B	186	LEU	0	0.015	0.012	14.285	0.186	0.186	0.000	0.000	0.000	0.000
185	B	187	ARG	1	0.869	0.936	10.425	-23.743	-23.743	0.000	0.000	0.000	0.000
186	B	188	GLN	0	-0.078	-0.038	13.644	0.244	0.244	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.079	-0.026	16.068	-0.432	-0.432	0.000	0.000	0.000	0.000
188	B	190	GLN	0	-0.005	-0.014	12.570	0.063	0.063	0.000	0.000	0.000	0.000
189	B	191	ASN	0	-0.054	-0.005	8.980	0.144	0.144	0.000	0.000	0.000	0.000
190	B	192	LEU	0	0.029	0.025	7.839	2.276	2.276	0.000	0.000	0.000	0.000
191	B	193	THR	0	-0.020	-0.006	3.749	2.889	3.133	0.001	-0.033	-0.213	0.000
192	B	194	VAL	0	-0.026	-0.006	6.321	-2.222	-2.222	0.000	0.000	0.000	0.000
193	B	195	ILE	0	0.037	0.033	6.309	0.669	0.669	0.000	0.000	0.000	0.000
194	B	196	SER	0	-0.057	-0.051	9.686	-1.062	-1.062	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.014	0.030	13.439	0.100	0.100	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.003	-0.010	16.079	-0.820	-0.820	0.000	0.000	0.000	0.000
197	B	199	HIS	0	0.026	0.006	19.170	-0.134	-0.134	0.000	0.000	0.000	0.000
198	B	200	ASP	-1	-0.906	-0.962	21.473	11.721	11.721	0.000	0.000	0.000	0.000
199	B	201	ILE	0	0.018	0.005	21.272	0.584	0.584	0.000	0.000	0.000	0.000
200	B	202	ASP	-1	-0.882	-0.934	21.970	12.218	12.218	0.000	0.000	0.000	0.000
201	B	203	GLU	-1	-0.851	-0.924	17.010	15.596	15.596	0.000	0.000	0.000	0.000
202	B	204	ALA	0	0.044	0.016	17.391	0.841	0.841	0.000	0.000	0.000	0.000
203	B	205	ALA	0	-0.054	-0.028	18.023	0.617	0.617	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.139	-0.055	17.928	-0.112	-0.112	0.000	0.000	0.000	0.000
205	B	207	ALA	0	-0.015	0.002	13.784	0.774	0.774	0.000	0.000	0.000	0.000
206	B	208	ASP	-1	-0.845	-0.938	11.403	24.257	24.257	0.000	0.000	0.000	0.000
207	B	209	ARG	1	0.677	0.796	7.839	-32.723	-32.723	0.000	0.000	0.000	0.000
208	B	210	VAL	0	-0.030	-0.021	13.500	-0.286	-0.286	0.000	0.000	0.000	0.000
209	B	211	LEU	0	0.031	0.018	11.211	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	212	VAL	0	-0.016	-0.028	15.042	-0.740	-0.740	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.066	-0.039	15.522	0.230	0.230	0.000	0.000	0.000	0.000
212	B	214	ASP	-1	-0.872	-0.932	19.581	11.356	11.356	0.000	0.000	0.000	0.000
213	B	215	ASP	-1	-0.860	-0.969	22.439	11.312	11.312	0.000	0.000	0.000	0.000
214	B	216	GLY	0	-0.047	0.004	21.876	0.013	0.013	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.907	0.959	19.455	-12.449	-12.449	0.000	0.000	0.000	0.000
216	B	218	LEU	0	-0.009	-0.006	13.448	-0.148	-0.148	0.000	0.000	0.000	0.000
217	B	219	VAL	0	-0.048	-0.019	17.584	-0.069	-0.069	0.000	0.000	0.000	0.000
218	B	220	ASP	-1	-0.806	-0.890	18.663	14.496	14.496	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.861	-0.915	12.187	26.509	26.509	0.000	0.000	0.000	0.000
220	B	222	ALA	0	-0.006	0.021	16.343	-0.043	-0.043	0.000	0.000	0.000	0.000
221	B	223	VAL	0	0.061	0.025	16.442	0.569	0.569	0.000	0.000	0.000	0.000
222	B	224	PRO	0	0.072	0.034	16.598	-0.977	-0.977	0.000	0.000	0.000	0.000
223	B	225	SER	0	-0.024	-0.024	19.447	-0.540	-0.540	0.000	0.000	0.000	0.000
224	B	226	GLN	0	-0.003	-0.001	21.362	-0.170	-0.170	0.000	0.000	0.000	0.000
225	B	227	ILE	0	0.001	0.010	19.156	-0.707	-0.707	0.000	0.000	0.000	0.000
226	B	228	PHE	0	-0.008	-0.026	21.337	-0.619	-0.619	0.000	0.000	0.000	0.000
227	B	229	GLU	-1	-0.838	-0.902	25.186	11.589	11.589	0.000	0.000	0.000	0.000
228	B	230	ARG	1	0.795	0.901	22.414	-13.794	-13.794	0.000	0.000	0.000	0.000
229	B	231	GLY	0	0.029	0.009	27.933	-0.051	-0.051	0.000	0.000	0.000	0.000
230	B	232	THR	0	0.001	-0.033	29.895	0.206	0.206	0.000	0.000	0.000	0.000
231	B	233	GLN	0	-0.034	-0.024	29.419	0.253	0.253	0.000	0.000	0.000	0.000
232	B	234	LEU	0	-0.018	0.002	24.328	0.200	0.200	0.000	0.000	0.000	0.000
233	B	235	VAL	0	0.032	0.005	26.794	0.203	0.203	0.000	0.000	0.000	0.000
234	B	236	GLU	-1	-0.965	-0.973	28.253	9.789	9.789	0.000	0.000	0.000	0.000
235	B	237	MET	0	-0.041	-0.014	22.253	0.263	0.263	0.000	0.000	0.000	0.000
236	B	238	GLY	0	0.028	0.013	23.698	0.433	0.433	0.000	0.000	0.000	0.000
237	B	239	LEU	0	-0.062	-0.020	20.980	0.331	0.331	0.000	0.000	0.000	0.000
238	B	240	ASP	-1	-0.816	-0.878	24.828	9.483	9.483	0.000	0.000	0.000	0.000
239	B	241	LEU	0	-0.018	-0.025	26.938	0.218	0.218	0.000	0.000	0.000	0.000
240	B	242	PRO	0	0.069	0.042	26.277	-0.281	-0.281	0.000	0.000	0.000	0.000
241	B	243	PHE	0	0.027	0.006	28.999	-0.275	-0.275	0.000	0.000	0.000	0.000
242	B	244	THR	0	0.021	0.008	30.733	-0.299	-0.299	0.000	0.000	0.000	0.000
243	B	245	GLU	-1	-0.712	-0.831	30.068	9.715	9.715	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.821	0.890	31.282	-9.924	-9.924	0.000	0.000	0.000	0.000
245	B	247	LEU	0	-0.026	-0.017	34.830	-0.278	-0.278	0.000	0.000	0.000	0.000
246	B	248	LYS	1	0.814	0.901	31.154	-10.466	-10.466	0.000	0.000	0.000	0.000
247	B	249	ALA	0	-0.008	-0.007	35.614	-0.228	-0.228	0.000	0.000	0.000	0.000
248	B	250	ALA	0	-0.026	-0.006	37.494	-0.241	-0.241	0.000	0.000	0.000	0.000
249	B	251	LEU	0	0.010	-0.005	39.273	-0.262	-0.262	0.000	0.000	0.000	0.000
250	B	252	ARG	1	0.873	0.941	33.839	-9.303	-9.303	0.000	0.000	0.000	0.000
251	B	253	GLN	0	-0.033	-0.006	40.690	-0.242	-0.242	0.000	0.000	0.000	0.000
252	B	254	ARG	1	0.811	0.900	43.040	-7.371	-7.371	0.000	0.000	0.000	0.000
253	B	255	GLY	0	0.000	0.005	45.454	-0.118	-0.118	0.000	0.000	0.000	0.000
254	B	256	ILE	0	-0.010	0.007	42.435	-0.045	-0.045	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.006	-0.011	40.569	0.186	0.186	0.000	0.000	0.000	0.000
256	B	258	PRO	0	-0.056	-0.010	36.967	-0.061	-0.061	0.000	0.000	0.000	0.000
257	B	259	PRO	0	-0.010	-0.013	34.494	0.046	0.046	0.000	0.000	0.000	0.000
258	B	260	THR	0	-0.012	-0.013	32.523	0.037	0.037	0.000	0.000	0.000	0.000
259	B	261	THR	0	-0.016	0.001	27.959	0.210	0.210	0.000	0.000	0.000	0.000
260	B	262	TYR	0	0.023	0.003	26.192	-0.314	-0.314	0.000	0.000	0.000	0.000
261	B	263	GLN	0	0.008	0.004	28.608	-0.414	-0.414	0.000	0.000	0.000	0.000
262	B	264	THR	0	0.033	-0.013	27.147	-0.127	-0.127	0.000	0.000	0.000	0.000
263	B	265	ALA	0	0.006	-0.015	29.820	-0.322	-0.322	0.000	0.000	0.000	0.000
264	B	266	ALA	0	0.035	0.026	32.010	-0.296	-0.296	0.000	0.000	0.000	0.000
265	B	267	GLU	-1	-0.783	-0.869	29.476	10.836	10.836	0.000	0.000	0.000	0.000
266	B	268	MET	0	-0.072	-0.031	33.601	-0.201	-0.201	0.000	0.000	0.000	0.000
267	B	269	GLU	-1	-0.956	-0.968	35.527	8.100	8.100	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.815	-0.895	36.838	8.004	8.004	0.000	0.000	0.000	0.000
269	B	271	TRP	0	0.005	-0.013	37.232	-0.166	-0.166	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.030	-0.013	39.052	-0.239	-0.239	0.000	0.000	0.000	0.000
271	B	273	TRP	0	0.000	-0.007	41.458	-0.245	-0.245	0.000	0.000	0.000	0.000
272	B	274	GLN	0	-0.037	-0.034	40.822	-0.392	-0.392	0.000	0.000	0.000	0.000
273	B	275	SER	0	-0.081	-0.035	42.222	-0.141	-0.141	0.000	0.000	0.000	0.000
274	B	276	LEU	0	-0.098	-0.047	44.931	-0.173	-0.173	0.000	0.000	0.000	0.000
275	B	277	SER	0	-0.104	-0.036	46.741	-0.198	-0.198	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU)