FMO DATABASE

FMODB ID: 14RZZ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3984460.595199
FMO2-HF: Nuclear repulsion	3870831.473757
FMO2-HF: Total energy	-113629.121442
FMO2-MP2: Total energy	-113959.981972

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.
40.655	42.098	-0.015	-0.708	-0.721	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 : -0.975 / q_NPA : -1.001

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	0.021	0.026	3.819	-3.428	-1.985	-0.015	-0.708	-0.721	0.001
4	A	4	LYS	1	0.870	0.937	6.246	-30.358	-30.358	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.006	-0.014	9.187	-0.640	-0.640	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.023	0.006	12.765	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.002	-0.004	15.857	-0.295	-0.295	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.025	-0.009	18.842	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.075	0.040	22.009	-0.287	-0.287	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.001	0.018	25.576	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.018	-0.008	28.684	-0.317	-0.317	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.024	0.023	26.753	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.917	-0.959	28.608	9.785	9.785	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.923	-0.947	31.740	8.434	8.434	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.038	0.011	30.865	0.397	0.397	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.042	0.020	30.399	0.342	0.342	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.023	-0.006	27.677	0.306	0.306	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.014	-0.014	26.188	0.864	0.864	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.055	-0.028	25.683	0.453	0.453	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.053	-0.053	24.650	0.580	0.580	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.030	-0.027	21.456	0.484	0.484	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.961	0.988	20.880	-10.508	-10.508	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.036	-0.006	21.371	0.527	0.527	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.058	0.053	18.744	0.297	0.297	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.816	-0.899	16.756	17.535	17.535	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.757	0.889	16.713	-11.583	-11.583	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.057	0.035	17.867	0.312	0.312	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.032	0.014	13.781	0.576	0.576	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.892	0.933	13.175	-14.938	-14.938	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.872	-0.907	14.376	16.332	16.332	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.044	-0.017	14.024	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.025	0.007	10.217	1.018	1.018	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.058	-0.029	8.843	1.719	1.719	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.809	-0.886	8.552	26.540	26.540	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.025	0.004	10.719	-0.417	-0.417	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.020	-0.013	11.032	-0.222	-0.222	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.830	0.910	15.134	-16.843	-16.843	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.005	-0.006	17.142	-0.094	-0.094	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.018	0.015	21.054	-0.211	-0.211	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.042	-0.034	23.424	0.105	0.105	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.046	0.022	26.230	-0.202	-0.202	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.771	-0.867	29.271	9.226	9.226	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.041	0.002	28.791	0.334	0.334	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.911	-0.939	28.033	9.698	9.698	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.846	0.882	25.871	-9.266	-9.266	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.015	-0.018	24.175	0.514	0.514	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.042	-0.031	23.128	0.487	0.487	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.029	0.014	22.307	0.439	0.439	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.031	0.023	20.012	0.583	0.583	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.000	0.002	18.146	0.776	0.776	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.739	-0.830	17.263	13.054	13.054	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.004	0.001	16.439	0.486	0.486	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.041	-0.015	14.029	1.070	1.070	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.025	0.013	12.492	1.277	1.277	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.043	-0.012	12.092	1.049	1.049	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.073	-0.043	10.829	0.833	0.833	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.015	0.002	7.913	2.043	2.043	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.051	-0.023	8.190	1.653	1.653	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.967	0.975	6.343	-29.755	-29.755	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.045	0.007	11.414	-0.963	-0.963	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.045	-0.025	14.622	0.532	0.532	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.037	0.033	17.327	-0.463	-0.463	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.043	-0.027	20.616	0.099	0.099	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.066	0.058	23.457	-0.248	-0.248	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.036	-0.040	27.000	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.043	0.028	28.137	-0.240	-0.240	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.780	-0.878	30.954	7.945	7.945	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.066	0.042	31.601	0.229	0.229	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.803	0.876	32.456	-7.860	-7.860	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.022	0.004	29.000	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.046	0.020	28.685	0.274	0.274	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.005	-0.024	27.961	0.287	0.287	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.016	0.005	28.076	0.188	0.188	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.009	0.014	23.340	0.315	0.315	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.008	0.000	23.391	0.425	0.425	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.042	-0.024	23.682	0.339	0.339	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.817	0.899	20.978	-11.588	-11.588	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.050	0.019	19.213	0.405	0.405	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.954	0.981	18.796	-10.826	-10.826	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.048	-0.015	20.006	0.243	0.243	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.082	-0.072	15.813	0.220	0.220	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.912	-0.937	15.054	16.990	16.990	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.071	-0.014	13.784	1.095	1.095	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.847	0.922	15.513	-17.005	-17.005	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.009	0.001	17.734	0.224	0.224	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.012	0.004	20.400	-0.354	-0.354	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.023	-0.002	22.673	0.173	0.173	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.018	-0.005	25.001	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.777	-0.861	26.929	10.094	10.094	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.065	-0.037	29.919	-0.526	-0.526	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.027	-0.017	30.147	0.099	0.099	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.040	0.017	25.157	-0.203	-0.203	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.002	0.003	31.334	-0.199	-0.199	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.044	0.009	33.599	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.030	0.005	35.296	-0.092	-0.092	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.898	0.943	37.692	-7.340	-7.340	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.045	0.029	38.599	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.865	0.941	38.674	-6.984	-6.984	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.091	0.040	35.592	0.141	0.141	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.082	-0.036	29.457	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.790	-0.886	31.523	8.694	8.694	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.061	-0.037	28.390	0.057	0.057	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.025	0.002	24.905	0.290	0.290	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.024	0.029	23.591	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.018	-0.006	26.034	0.197	0.197	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.011	-0.012	24.571	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.017	-0.001	27.918	0.057	0.057	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.746	-0.867	30.999	8.484	8.484	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.024	-0.003	34.317	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.004	-0.010	36.867	-0.133	-0.133	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.005	-0.019	39.736	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.894	0.932	38.840	-7.399	-7.399	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.014	0.022	38.418	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.029	0.012	41.190	-0.131	-0.131	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.857	-0.920	43.698	6.859	6.859	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.836	0.923	41.010	-7.412	-7.412	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.033	0.008	44.737	-0.185	-0.185	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.014	0.008	46.833	-0.122	-0.122	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.025	-0.029	45.606	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.785	-0.875	46.161	6.587	6.587	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.033	-0.005	49.426	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.024	-0.005	52.349	-0.131	-0.131	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.850	0.919	47.929	-6.581	-6.581	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.745	-0.850	52.837	5.703	5.703	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.011	-0.006	54.553	-0.107	-0.107	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.025	-0.021	56.928	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.797	0.907	52.956	-5.952	-5.952	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.746	0.859	55.809	-5.591	-5.591	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.003	0.016	60.526	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.075	-0.039	58.937	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.765	-0.864	63.869	4.615	4.615	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.056	0.026	62.284	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.837	0.899	64.656	-4.519	-4.519	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.829	-0.889	67.499	4.551	4.551	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.022	-0.028	62.183	0.041	0.041	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.020	-0.003	61.767	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.011	0.003	55.304	0.068	0.068	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.004	0.027	56.759	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.019	-0.020	53.432	0.107	0.107	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.013	0.012	52.507	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.075	-0.047	50.778	0.140	0.140	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.106	0.051	47.694	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.007	-0.005	47.624	0.233	0.233	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.874	-0.945	48.055	6.243	6.243	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.001	0.010	43.152	0.173	0.173	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.782	-0.885	41.097	7.063	7.063	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.023	-0.002	38.959	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.056	0.029	41.451	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.839	0.919	44.541	-6.724	-6.724	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.853	0.931	41.010	-7.344	-7.344	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.822	0.908	38.323	-7.668	-7.668	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.037	0.012	44.678	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.054	-0.038	47.640	-0.152	-0.152	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.035	0.020	45.968	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.034	-0.020	47.022	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	156	MET	0	0.017	-0.013	48.877	-0.144	-0.144	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.882	-0.921	49.442	5.939	5.939	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.014	-0.001	48.412	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.018	-0.001	50.529	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.820	0.890	53.534	-5.832	-5.832	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.040	-0.010	52.158	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.038	-0.007	53.266	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.012	0.012	55.034	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.044	-0.013	57.536	-0.104	-0.104	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.039	0.014	59.221	0.038	0.038	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.834	-0.925	59.710	5.010	5.010	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.912	0.947	60.658	-4.768	-4.768	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.096	-0.051	62.705	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.011	0.003	56.292	0.065	0.065	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.032	-0.022	59.581	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.030	0.002	54.700	0.145	0.145	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.025	-0.011	56.409	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.029	-0.003	54.377	0.093	0.093	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.020	-0.003	50.841	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.914	0.945	52.741	-5.280	-5.280	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.002	-0.001	49.940	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.901	-0.949	45.358	6.417	6.417	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.854	-0.900	47.817	6.128	6.128	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.033	0.011	49.003	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.011	-0.017	51.724	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.070	0.051	53.049	-0.117	-0.117	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.011	0.007	51.787	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.004	0.000	53.896	-0.095	-0.095	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.914	-0.949	56.886	5.159	5.159	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.058	-0.031	56.045	-0.101	-0.101	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.056	0.007	57.040	-0.078	-0.078	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.019	-0.024	58.852	-0.160	-0.160	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.074	-0.031	61.033	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.031	-0.005	59.605	-0.104	-0.104	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.031	-0.018	61.436	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.025	-0.003	64.565	-0.074	-0.074	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.094	-0.034	65.723	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.801	0.881	64.646	-4.795	-4.795	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.056	0.031	67.192	0.045	0.045	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.859	-0.913	68.360	4.584	4.584	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.044	-0.003	63.678	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.888	0.942	66.992	-4.544	-4.544	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.751	0.850	62.447	-4.832	-4.832	0.000	0.000	0.000	0.000
199	A	199	TRP	0	0.037	0.022	59.506	0.027	0.027	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.009	0.003	55.427	0.067	0.067	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.019	-0.013	53.145	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.009	-0.004	50.129	0.114	0.114	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.041	0.006	49.512	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	204	MET	0	0.008	0.016	42.206	0.073	0.073	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.055	0.027	43.316	0.056	0.056	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.682	-0.837	44.111	6.920	6.920	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.051	0.028	45.697	-0.108	-0.108	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.045	-0.032	47.562	-0.184	-0.184	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.004	-0.004	48.884	-0.161	-0.161	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.021	0.011	48.265	-0.162	-0.162	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.023	0.013	51.829	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.038	0.006	53.631	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.043	-0.018	53.730	-0.126	-0.126	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.697	0.785	53.061	-5.836	-5.836	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.016	0.015	57.514	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.048	-0.045	59.228	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.794	-0.857	57.777	5.396	5.396	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.017	0.001	61.950	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.055	-0.021	64.026	-0.152	-0.152	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.013	0.002	65.592	-0.062	-0.062	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.007	0.003	62.942	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.866	0.924	63.225	-4.663	-4.663	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.081	0.031	58.578	0.026	0.026	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.015	0.006	59.272	0.065	0.065	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.879	-0.926	61.247	4.903	4.903	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.005	0.002	56.847	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.034	-0.002	53.295	0.064	0.064	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.056	0.036	52.558	-0.028	-0.028	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.039	-0.017	46.420	0.032	0.032	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.019	0.017	45.956	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.041	-0.024	40.540	0.056	0.056	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.006	-0.026	37.112	-0.142	-0.142	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.024	0.009	38.977	0.136	0.136	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.035	-0.004	39.447	0.035	0.035	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.899	-0.963	41.392	6.782	6.782	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.015	0.002	43.027	-0.129	-0.129	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.063	0.033	41.240	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.024	0.023	44.561	-0.120	-0.120	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.708	-0.809	47.332	5.777	5.777	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.021	-0.022	45.704	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.029	-0.035	46.827	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.796	0.924	49.348	-5.952	-5.952	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.019	0.019	52.985	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.014	-0.007	55.904	0.051	0.051	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.004	-0.001	55.296	0.100	0.100	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.028	-0.041	53.895	-0.102	-0.102	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.054	0.018	55.727	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	PHE	0	-0.023	-0.009	46.450	0.027	0.027	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.003	0.002	50.087	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.044	0.003	47.636	0.045	0.045	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.111	-0.064	43.324	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.007	0.020	41.352	0.071	0.071	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.020	37.274	0.018	0.018	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.005	0.002	33.856	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.003	-0.015	31.943	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.011	0.008	29.209	0.291	0.291	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.844	-0.947	26.940	10.651	10.651	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.009	0.002	25.888	0.534	0.534	0.000	0.000	0.000	0.000
259	A	259	HIS	0	-0.044	-0.031	26.080	0.198	0.198	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.030	0.032	23.714	0.310	0.310	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.077	-0.048	20.297	0.524	0.524	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.874	0.932	21.112	-11.509	-11.509	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.010	-0.037	22.058	0.458	0.458	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.008	-0.014	17.594	0.512	0.512	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.854	-0.913	17.203	14.130	14.130	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.032	-0.018	18.064	0.441	0.441	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.008	0.019	15.697	0.149	0.149	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.015	-0.018	10.566	0.112	0.112	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.008	-0.012	14.105	1.226	1.226	0.000	0.000	0.000	0.000
270	A	270	TRP	0	0.017	0.023	16.544	0.130	0.130	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.041	-0.027	11.051	0.247	0.247	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.043	-0.024	10.967	0.847	0.847	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.825	0.910	11.951	-17.017	-17.017	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.930	-0.942	15.140	14.757	14.757	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.057	-0.029	17.331	-0.859	-0.859	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.966	-0.981	20.118	11.816	11.816	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.021	-0.010	21.065	-0.370	-0.370	0.000	0.000	0.000	0.000
278	A	278	PRO	0	-0.003	0.006	23.923	-0.272	-0.272	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.867	0.897	27.184	-8.623	-8.623	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.037	-0.015	29.423	0.021	0.021	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.025	-0.010	26.420	0.069	0.069	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.906	-0.965	29.277	8.454	8.454	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.018	-0.015	28.469	0.225	0.225	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.011	-0.023	31.491	-0.142	-0.142	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.900	-0.909	32.892	8.688	8.688	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.021	0.000	34.750	0.038	0.038	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.070	0.045	37.257	-0.196	-0.196	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.070	-0.035	39.359	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.029	0.030	40.969	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.019	-0.020	43.714	-0.109	-0.109	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.858	0.907	46.835	-5.904	-5.904	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.942	-0.976	48.583	6.186	6.186	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.039	0.036	43.346	-0.070	-0.070	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.012	0.000	43.097	0.160	0.160	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.870	0.935	42.264	-6.761	-6.761	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.917	-0.963	41.184	7.232	7.232	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.861	-0.921	39.259	7.955	7.955	0.000	0.000	0.000	0.000
298	A	298	CYS	0	-0.118	-0.044	37.796	0.234	0.234	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-1.027	-1.010	34.319	8.967	8.967	0.000	0.000	0.000	0.000

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