FMO DATABASE

FMODB ID: GN191

Calculation Name: 2WRZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WRZ

Chain ID: A

ChEMBL ID:

UniProt ID: P02924

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3991952.047925
FMO2-HF: Nuclear repulsion	3878322.294059
FMO2-HF: Total energy	-113629.753867
FMO2-MP2: Total energy	-113960.551703

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:GLU)

Summations of interaction energy for fragment #1(A:1: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.
39.7	41	-0.008	-0.65	-0.642	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.969 / q_NPA : -0.999

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	0.030	0.027	3.882	-3.218	-1.918	-0.008	-0.650	-0.642	0.001
4	A	4	LYS	1	0.862	0.935	6.447	-29.901	-29.901	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.005	0.000	9.078	-0.692	-0.692	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.012	0.001	12.680	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.010	-0.009	16.074	-0.290	-0.290	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.014	0.001	19.162	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.059	0.027	22.290	-0.235	-0.235	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.008	0.014	25.947	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.017	-0.004	29.321	-0.334	-0.334	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.011	0.015	27.143	0.072	0.072	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.894	-0.952	28.733	9.874	9.874	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.923	-0.949	31.493	8.511	8.511	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.032	0.006	30.542	0.405	0.405	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.035	0.031	30.285	0.299	0.299	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.025	-0.006	27.307	0.287	0.287	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.025	-0.017	25.905	0.833	0.833	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.042	-0.035	25.444	0.520	0.520	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.051	-0.040	24.456	0.530	0.530	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.010	-0.026	21.130	0.478	0.478	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.946	0.985	20.790	-10.216	-10.216	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.030	-0.002	22.175	0.150	0.150	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.037	0.035	18.628	0.381	0.381	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.792	-0.888	16.457	17.552	17.552	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.729	0.895	16.529	-11.671	-11.671	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.076	0.039	17.362	0.600	0.600	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.041	0.019	13.410	0.622	0.622	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.845	0.907	12.722	-14.984	-14.984	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.851	-0.911	14.076	16.493	16.493	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.037	-0.013	13.903	-0.355	-0.355	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.020	0.011	9.902	0.829	0.829	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.069	-0.037	8.487	1.893	1.893	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.784	-0.868	8.908	25.750	25.750	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	-0.001	10.805	-0.521	-0.521	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.027	0.014	11.374	-0.610	-0.610	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.787	0.879	15.288	-16.998	-16.998	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.002	-0.007	17.712	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.022	0.018	21.517	-0.215	-0.215	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.044	-0.029	23.894	0.059	0.059	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.056	0.028	26.714	-0.197	-0.197	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.779	-0.872	29.729	9.147	9.147	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.040	0.008	29.158	0.347	0.347	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.886	-0.926	28.472	9.958	9.958	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.841	0.877	26.361	-9.272	-9.272	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.019	-0.025	24.734	0.495	0.495	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.040	-0.025	23.653	0.452	0.452	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.021	0.008	22.666	0.527	0.527	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.014	0.012	20.663	0.586	0.586	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.009	-0.002	18.803	0.723	0.723	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.738	-0.835	17.757	13.026	13.026	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.003	0.004	16.917	0.530	0.530	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.036	-0.001	14.451	1.056	1.056	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.019	0.010	12.945	1.244	1.244	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.034	-0.015	12.658	1.008	1.008	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.068	-0.039	11.415	0.850	0.850	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.026	-0.010	8.317	1.941	1.941	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.029	-0.018	8.343	1.675	1.675	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.934	0.958	6.138	-29.152	-29.152	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.047	0.010	11.520	-0.835	-0.835	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.047	-0.031	14.764	0.570	0.570	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.038	0.032	17.533	-0.504	-0.504	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.045	-0.031	20.689	0.117	0.117	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.073	0.060	23.733	-0.248	-0.248	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.038	-0.034	27.277	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.039	0.025	28.615	-0.258	-0.258	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.780	-0.870	31.328	7.909	7.909	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.042	0.022	31.849	0.229	0.229	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.825	0.883	32.454	-7.830	-7.830	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.016	0.011	29.183	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.054	0.021	28.546	0.247	0.247	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.012	-0.025	27.920	0.280	0.280	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.008	0.006	28.114	0.169	0.169	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.013	0.015	23.494	0.330	0.330	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.016	0.005	23.362	0.436	0.436	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.041	-0.019	23.553	0.334	0.334	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.809	0.888	21.225	-11.557	-11.557	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.034	0.021	19.271	0.425	0.425	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.958	0.977	18.688	-10.908	-10.908	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.042	-0.018	20.015	0.205	0.205	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.085	-0.072	15.540	0.147	0.147	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.874	-0.928	14.968	16.672	16.672	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.048	0.000	13.967	0.735	0.735	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.829	0.923	15.703	-16.921	-16.921	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.011	-0.009	17.817	0.254	0.254	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.015	0.003	20.397	-0.315	-0.315	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.021	0.002	22.788	0.127	0.127	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.010	-0.008	24.846	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.779	-0.871	27.020	10.098	10.098	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.066	-0.039	30.002	-0.508	-0.508	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.005	0.000	30.197	0.075	0.075	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.033	0.018	25.245	-0.231	-0.231	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.021	-0.015	31.420	-0.191	-0.191	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.062	0.024	33.980	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.029	-0.001	35.328	-0.142	-0.142	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.930	0.969	37.706	-7.328	-7.328	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.036	0.028	39.148	-0.175	-0.175	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.856	0.925	38.495	-7.113	-7.113	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.077	0.034	35.418	0.144	0.144	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.043	-0.009	29.258	-0.127	-0.127	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.843	-0.902	31.068	8.904	8.904	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.071	-0.061	28.743	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.005	0.013	24.743	0.309	0.309	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.006	0.011	23.507	-0.315	-0.315	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.003	0.001	25.899	0.207	0.207	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.004	-0.007	24.497	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.002	0.003	27.847	0.030	0.030	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.748	-0.856	31.112	8.430	8.430	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.002	0.001	34.333	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.008	-0.007	36.826	-0.171	-0.171	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.020	39.512	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.858	0.924	38.899	-7.432	-7.432	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.017	0.016	38.307	-0.120	-0.120	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.039	0.022	41.087	-0.124	-0.124	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.842	-0.917	43.480	6.898	6.898	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.823	0.910	40.690	-7.426	-7.426	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.035	0.011	44.593	-0.171	-0.171	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.022	0.011	46.642	-0.127	-0.127	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.019	-0.024	45.011	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.792	-0.877	45.764	6.605	6.605	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.027	-0.006	49.004	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.014	-0.011	51.971	-0.140	-0.140	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.835	0.909	47.310	-6.625	-6.625	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.739	-0.849	52.582	5.705	5.705	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.016	-0.009	54.275	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.027	-0.021	56.457	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.789	0.895	52.550	-5.970	-5.970	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.744	0.857	55.679	-5.584	-5.584	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.013	0.011	60.327	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.045	-0.027	58.728	-0.084	-0.084	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.775	-0.866	63.681	4.615	4.615	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.061	0.026	62.312	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.812	0.885	64.524	-4.531	-4.531	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.840	-0.896	67.110	4.533	4.533	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.016	-0.023	62.013	0.041	0.041	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.026	-0.006	61.543	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.014	0.003	55.011	0.070	0.070	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.010	0.018	56.583	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.009	-0.002	53.524	0.109	0.109	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.016	0.021	52.452	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.069	-0.048	50.847	0.124	0.124	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.044	0.032	47.774	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.006	-0.020	47.928	0.189	0.189	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.805	-0.901	47.953	6.309	6.309	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.001	0.004	43.271	0.183	0.183	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.790	-0.867	41.460	7.113	7.113	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.022	-0.003	38.860	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.044	0.020	41.368	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.860	0.919	44.534	-6.683	-6.683	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.820	0.912	40.947	-7.383	-7.383	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.809	0.889	38.156	-7.697	-7.697	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.042	0.012	44.531	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.038	-0.030	47.424	-0.147	-0.147	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.052	0.020	45.921	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.033	-0.014	46.990	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	156	MET	0	0.005	-0.013	48.814	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.878	-0.915	49.467	5.895	5.895	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.017	-0.001	48.239	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.007	0.001	50.361	-0.077	-0.077	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.809	0.886	53.583	-5.809	-5.809	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.046	-0.018	51.750	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.019	0.000	52.992	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.000	0.013	54.685	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.046	-0.022	57.325	-0.104	-0.104	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.031	0.009	58.950	0.042	0.042	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.808	-0.918	59.443	5.033	5.033	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.880	0.934	60.522	-4.791	-4.791	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.081	-0.029	62.322	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.009	0.001	56.088	0.068	0.068	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.040	-0.039	58.965	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.018	0.000	54.447	0.111	0.111	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.033	-0.012	56.102	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.002	0.003	54.216	0.089	0.089	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.009	-0.011	50.634	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.822	0.889	53.628	-5.326	-5.326	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.033	-0.033	49.901	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.881	-0.939	45.548	6.406	6.406	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.820	-0.853	48.104	6.118	6.118	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.029	0.011	49.082	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.000	-0.011	51.967	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.036	0.032	53.311	-0.116	-0.116	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.036	0.019	51.703	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.001	0.001	53.825	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.895	-0.921	56.806	5.080	5.080	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.005	0.004	55.955	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.053	0.024	56.868	-0.086	-0.086	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.035	-0.031	58.719	-0.156	-0.156	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.076	-0.041	60.752	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.018	-0.001	59.629	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.020	-0.011	61.215	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.015	-0.008	64.347	-0.075	-0.075	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.080	-0.025	65.469	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.789	0.871	64.363	-4.799	-4.799	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.048	0.028	67.011	0.040	0.040	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.833	-0.899	68.157	4.587	4.587	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.054	-0.009	63.405	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.900	0.952	66.418	-4.506	-4.506	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.757	0.854	62.262	-4.833	-4.833	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.028	0.009	59.192	0.020	0.020	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.018	0.014	55.052	0.070	0.070	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.039	-0.020	52.938	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.006	-0.002	49.904	0.112	0.112	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.048	0.006	49.184	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.005	0.009	42.407	0.076	0.076	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.041	0.020	43.054	0.070	0.070	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.678	-0.816	43.962	6.925	6.925	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.037	0.013	45.765	-0.108	-0.108	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.024	-0.020	47.251	-0.180	-0.180	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.021	-0.003	48.711	-0.163	-0.163	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.020	-0.001	48.203	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.018	0.012	51.731	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.064	0.007	53.767	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.049	-0.009	53.474	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.725	0.798	52.949	-5.842	-5.842	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.021	0.017	57.394	-0.104	-0.104	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.035	-0.034	58.992	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.809	-0.878	57.533	5.420	5.420	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.022	-0.003	61.598	-0.085	-0.085	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.061	-0.032	63.550	-0.150	-0.150	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.003	0.016	65.024	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.007	-0.002	62.812	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.855	0.916	63.223	-4.683	-4.683	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.044	0.015	58.447	0.034	0.034	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.024	0.010	58.965	0.066	0.066	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.852	-0.910	61.066	4.900	4.900	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.015	0.002	56.675	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.017	0.006	53.039	0.054	0.054	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.032	0.021	52.404	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.028	-0.017	46.307	0.023	0.023	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.015	0.014	45.888	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.031	-0.023	40.296	0.052	0.052	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.027	-0.003	36.649	-0.165	-0.165	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.030	0.018	38.817	0.147	0.147	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.032	-0.008	39.334	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.888	-0.950	41.397	6.774	6.774	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.025	-0.015	43.455	-0.122	-0.122	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.060	0.036	40.977	-0.126	-0.126	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.009	0.011	44.398	-0.114	-0.114	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.705	-0.804	47.390	5.780	5.780	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.039	-0.032	45.578	-0.157	-0.157	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.026	-0.025	46.752	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.780	0.919	49.361	-5.941	-5.941	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.028	0.025	53.085	0.017	0.017	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.013	-0.008	55.729	0.053	0.053	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.014	0.003	55.244	0.104	0.104	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.027	-0.047	53.956	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.045	0.011	56.034	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.004	-0.003	46.568	0.034	0.034	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.016	0.011	49.741	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.059	0.005	47.354	0.046	0.046	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.132	-0.077	43.152	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.015	0.018	41.212	0.073	0.073	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.000	36.987	0.024	0.024	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.020	-0.009	33.677	0.011	0.011	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.010	-0.013	31.816	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.002	0.006	29.532	0.304	0.304	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.806	-0.934	26.628	10.719	10.719	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.008	0.000	25.577	0.555	0.555	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.038	-0.030	25.911	0.167	0.167	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.022	0.031	23.614	0.310	0.310	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.052	-0.036	19.963	0.604	0.604	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.878	0.936	20.905	-11.460	-11.460	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.003	-0.027	21.936	0.421	0.421	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.008	-0.016	17.370	0.518	0.518	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.864	-0.923	17.013	13.996	13.996	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.027	-0.010	17.821	0.449	0.449	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.009	0.018	15.628	0.208	0.208	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.014	-0.020	10.626	0.048	0.048	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.014	-0.021	13.827	1.221	1.221	0.000	0.000	0.000	0.000
270	A	270	TRP	0	0.000	0.016	16.232	0.074	0.074	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.026	-0.025	11.053	0.270	0.270	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.037	-0.019	10.556	1.136	1.136	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.799	0.900	11.757	-17.466	-17.466	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.894	-0.934	14.966	14.526	14.526	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.066	-0.026	17.425	-0.888	-0.888	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.944	-0.976	19.886	11.999	11.999	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.027	-0.013	20.761	-0.454	-0.454	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.004	0.007	23.717	-0.274	-0.274	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.848	0.892	27.177	-8.716	-8.716	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.042	-0.008	29.346	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.029	-0.016	25.854	0.109	0.109	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.886	-0.961	28.777	8.466	8.466	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.023	-0.015	28.502	0.226	0.226	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.011	-0.020	31.359	-0.126	-0.126	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.886	-0.903	32.821	8.621	8.621	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.008	-0.009	34.631	0.054	0.054	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.057	0.054	37.068	-0.237	-0.237	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.045	-0.027	39.051	-0.077	-0.077	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.015	0.031	40.870	-0.028	-0.028	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.046	0.002	43.621	-0.089	-0.089	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.870	0.915	46.946	-5.894	-5.894	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.963	-0.963	49.055	6.146	6.146	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.045	-0.001	42.934	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.014	-0.005	42.869	0.183	0.183	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.890	0.937	42.154	-6.745	-6.745	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.942	-0.958	40.963	7.214	7.214	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.834	-0.918	39.112	7.986	7.986	0.000	0.000	0.000	0.000
298	A	298	CYS	0	-0.119	-0.054	37.730	0.184	0.184	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-1.051	-1.010	33.839	9.235	9.235	0.000	0.000	0.000	0.000

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