FMO DATABASE

FMODB ID: ZV7YN

Calculation Name: 4LWO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LWO

Chain ID: B

ChEMBL ID:

UniProt ID: Q57U70

Base Structure: X-ray

Registration Date: 2023-09-22

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	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5165699.095075
FMO2-HF: Nuclear repulsion	5031403.947972
FMO2-HF: Total energy	-134295.147103
FMO2-MP2: Total energy	-134687.790955

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:26:ASP)

Summations of interaction energy for fragment #1(B:26:ASP)

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.
63.934	57.956	31.694	-14.135	-11.583	0.133

Interaction energy analysis for fragmet #1(B:26:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.775 / q_NPA : -0.881

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	28	ALA	0	-0.035	-0.007	3.563	-9.252	-7.111	0.007	-1.080	-1.069	0.005
4	B	29	VAL	0	0.054	0.022	3.758	-4.719	-4.314	0.003	-0.063	-0.345	0.000
5	B	30	HIS	0	0.058	0.024	3.552	-6.183	-5.865	0.006	-0.079	-0.245	0.000
6	B	31	ARG	1	0.764	0.856	6.838	-24.057	-24.057	0.000	0.000	0.000	0.000
7	B	32	LEU	0	0.023	0.007	8.802	-2.228	-2.228	0.000	0.000	0.000	0.000
8	B	33	MET	0	-0.023	0.003	9.823	-1.677	-1.677	0.000	0.000	0.000	0.000
9	B	34	LEU	0	0.006	-0.033	10.418	-1.605	-1.605	0.000	0.000	0.000	0.000
10	B	35	GLU	-1	-0.835	-0.880	13.128	18.307	18.307	0.000	0.000	0.000	0.000
11	B	36	ASP	-1	-0.802	-0.902	14.704	14.621	14.621	0.000	0.000	0.000	0.000
12	B	37	ALA	0	0.003	-0.012	16.554	-0.091	-0.091	0.000	0.000	0.000	0.000
13	B	38	GLN	0	-0.016	-0.001	19.656	-0.868	-0.868	0.000	0.000	0.000	0.000
14	B	39	ARG	1	0.799	0.895	12.116	-19.784	-19.784	0.000	0.000	0.000	0.000
15	B	40	MET	0	0.004	0.028	15.547	0.028	0.028	0.000	0.000	0.000	0.000
16	B	41	SER	0	-0.084	-0.026	17.946	-0.556	-0.556	0.000	0.000	0.000	0.000
17	B	42	PHE	0	0.014	0.006	19.564	-0.294	-0.294	0.000	0.000	0.000	0.000
18	B	43	TYR	0	0.045	0.008	16.648	-0.493	-0.493	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.885	0.948	19.800	-13.690	-13.690	0.000	0.000	0.000	0.000
20	B	45	LYS	1	0.945	0.972	21.398	-11.242	-11.242	0.000	0.000	0.000	0.000
21	B	46	SER	0	-0.016	-0.011	22.491	-0.557	-0.557	0.000	0.000	0.000	0.000
22	B	47	ILE	0	-0.022	-0.015	19.061	-0.300	-0.300	0.000	0.000	0.000	0.000
23	B	48	GLU	-1	-0.979	-1.002	23.616	11.679	11.679	0.000	0.000	0.000	0.000
24	B	49	GLN	0	-0.028	0.004	26.484	-0.239	-0.239	0.000	0.000	0.000	0.000
25	B	50	SER	0	-0.034	-0.036	26.284	-0.476	-0.476	0.000	0.000	0.000	0.000
26	B	51	ALA	0	-0.032	-0.015	28.268	-0.056	-0.056	0.000	0.000	0.000	0.000
27	B	52	SER	0	-0.062	-0.053	28.012	-0.382	-0.382	0.000	0.000	0.000	0.000
28	B	53	ILE	0	-0.009	-0.006	23.485	0.242	0.242	0.000	0.000	0.000	0.000
29	B	54	GLU	-1	-0.900	-0.938	27.212	9.751	9.751	0.000	0.000	0.000	0.000
30	B	55	GLY	0	-0.039	-0.026	29.322	-0.312	-0.312	0.000	0.000	0.000	0.000
31	B	56	LYS	1	0.846	0.925	27.916	-9.890	-9.890	0.000	0.000	0.000	0.000
32	B	57	VAL	0	-0.027	-0.004	23.543	0.252	0.252	0.000	0.000	0.000	0.000
33	B	58	VAL	0	0.033	0.019	20.276	-0.275	-0.275	0.000	0.000	0.000	0.000
34	B	59	VAL	0	-0.017	-0.009	18.170	0.316	0.316	0.000	0.000	0.000	0.000
35	B	60	ASP	-1	-0.783	-0.871	14.291	20.434	20.434	0.000	0.000	0.000	0.000
36	B	61	VAL	0	-0.011	-0.010	13.812	0.926	0.926	0.000	0.000	0.000	0.000
37	B	62	GLY	0	0.015	0.025	9.595	-0.652	-0.652	0.000	0.000	0.000	0.000
38	B	63	SER	0	-0.002	-0.005	9.474	1.646	1.646	0.000	0.000	0.000	0.000
39	B	64	GLY	0	0.061	0.019	6.246	-1.030	-1.030	0.000	0.000	0.000	0.000
40	B	65	THR	0	-0.020	-0.010	7.003	1.361	1.361	0.000	0.000	0.000	0.000
41	B	66	GLY	0	0.028	0.018	8.434	-1.601	-1.601	0.000	0.000	0.000	0.000
42	B	67	ILE	0	0.017	-0.003	11.656	-1.925	-1.925	0.000	0.000	0.000	0.000
43	B	68	LEU	0	0.009	0.010	13.797	-1.565	-1.565	0.000	0.000	0.000	0.000
44	B	69	SER	0	0.027	-0.036	15.076	-1.381	-1.381	0.000	0.000	0.000	0.000
45	B	70	MET	0	-0.036	-0.006	12.630	-1.292	-1.292	0.000	0.000	0.000	0.000
46	B	71	TRP	0	-0.027	-0.020	17.475	-0.928	-0.928	0.000	0.000	0.000	0.000
47	B	72	ALA	0	0.040	0.019	19.508	-0.813	-0.813	0.000	0.000	0.000	0.000
48	B	73	ALA	0	-0.022	-0.018	20.455	-0.704	-0.704	0.000	0.000	0.000	0.000
49	B	74	ARG	1	0.914	0.961	21.584	-13.778	-13.778	0.000	0.000	0.000	0.000
50	B	75	ALA	0	-0.018	-0.001	23.699	-0.524	-0.524	0.000	0.000	0.000	0.000
51	B	76	GLY	0	0.062	0.034	25.721	-0.350	-0.350	0.000	0.000	0.000	0.000
52	B	77	ALA	0	0.022	0.028	23.450	-0.329	-0.329	0.000	0.000	0.000	0.000
53	B	78	LYS	1	0.767	0.883	25.548	-10.860	-10.860	0.000	0.000	0.000	0.000
54	B	79	HIS	0	-0.054	-0.015	21.543	0.459	0.459	0.000	0.000	0.000	0.000
55	B	80	VAL	0	0.049	0.030	17.937	-0.339	-0.339	0.000	0.000	0.000	0.000
56	B	81	PHE	0	-0.050	-0.032	18.080	-0.013	-0.013	0.000	0.000	0.000	0.000
57	B	82	SER	0	0.026	0.008	12.251	0.281	0.281	0.000	0.000	0.000	0.000
58	B	83	ILE	0	-0.030	-0.022	12.895	0.153	0.153	0.000	0.000	0.000	0.000
59	B	84	GLU	-1	-0.797	-0.871	6.452	44.164	44.164	0.000	0.000	0.000	0.000
60	B	85	ALA	0	0.018	0.006	7.992	-0.141	-0.141	0.000	0.000	0.000	0.000
61	B	86	SER	0	-0.069	-0.044	2.452	-0.153	1.366	1.811	-1.358	-1.972	0.022
62	B	87	SER	0	-0.048	-0.051	1.560	-34.273	-47.129	28.464	-10.451	-5.158	0.089
63	B	88	LEU	0	-0.021	-0.018	2.443	-21.348	-19.051	1.396	-0.994	-2.699	0.017
64	B	89	SER	0	-0.014	-0.004	4.161	-11.051	-10.853	0.007	-0.110	-0.095	0.000
65	B	90	GLU	-1	-0.905	-0.953	7.122	22.106	22.106	0.000	0.000	0.000	0.000
66	B	91	PHE	0	-0.019	-0.025	5.736	-4.184	-4.184	0.000	0.000	0.000	0.000
67	B	92	GLN	0	-0.020	0.015	8.155	-5.780	-5.780	0.000	0.000	0.000	0.000
68	B	93	ILE	0	-0.009	-0.005	9.711	-2.711	-2.711	0.000	0.000	0.000	0.000
69	B	94	GLY	0	0.006	0.017	12.030	-1.744	-1.744	0.000	0.000	0.000	0.000
70	B	95	VAL	0	0.036	0.013	10.615	-1.375	-1.375	0.000	0.000	0.000	0.000
71	B	96	VAL	0	-0.043	-0.017	13.304	-1.406	-1.406	0.000	0.000	0.000	0.000
72	B	97	GLU	-1	-0.874	-0.899	15.541	13.709	13.709	0.000	0.000	0.000	0.000
73	B	98	ASP	-1	-0.971	-0.985	14.907	17.832	17.832	0.000	0.000	0.000	0.000
74	B	99	ASN	0	-0.137	-0.079	16.280	-1.080	-1.080	0.000	0.000	0.000	0.000
75	B	100	ASP	-1	-0.916	-0.949	19.392	12.326	12.326	0.000	0.000	0.000	0.000
76	B	101	LEU	0	-0.025	-0.018	18.150	-0.475	-0.475	0.000	0.000	0.000	0.000
77	B	102	SER	0	0.031	-0.021	19.050	0.358	0.358	0.000	0.000	0.000	0.000
78	B	103	THR	0	-0.071	-0.039	19.994	-0.096	-0.096	0.000	0.000	0.000	0.000
79	B	104	LYS	1	0.804	0.885	21.518	-12.519	-12.519	0.000	0.000	0.000	0.000
80	B	105	ILE	0	0.023	0.019	15.500	-0.035	-0.035	0.000	0.000	0.000	0.000
81	B	106	THR	0	-0.023	-0.017	17.285	-0.043	-0.043	0.000	0.000	0.000	0.000
82	B	107	VAL	0	0.027	0.019	10.930	-0.127	-0.127	0.000	0.000	0.000	0.000
83	B	108	LEU	0	-0.098	-0.055	13.303	-1.317	-1.317	0.000	0.000	0.000	0.000
84	B	109	GLY	0	0.057	0.033	9.808	0.939	0.939	0.000	0.000	0.000	0.000
85	B	110	ASP	-1	-0.844	-0.921	10.627	22.377	22.377	0.000	0.000	0.000	0.000
86	B	111	THR	0	0.013	0.006	11.446	0.199	0.199	0.000	0.000	0.000	0.000
87	B	112	VAL	0	0.009	0.004	13.123	-1.288	-1.288	0.000	0.000	0.000	0.000
88	B	113	GLU	-1	-0.790	-0.873	15.759	18.568	18.568	0.000	0.000	0.000	0.000
89	B	114	ASN	0	-0.039	-0.022	14.393	-2.126	-2.126	0.000	0.000	0.000	0.000
90	B	115	ILE	0	-0.017	-0.009	15.054	-1.302	-1.302	0.000	0.000	0.000	0.000
91	B	116	ILE	0	-0.042	-0.018	18.652	-1.010	-1.010	0.000	0.000	0.000	0.000
92	B	117	ALA	0	-0.023	-0.006	20.763	-0.836	-0.836	0.000	0.000	0.000	0.000
93	B	118	GLY	0	-0.022	0.002	21.285	-0.561	-0.561	0.000	0.000	0.000	0.000
94	B	119	GLY	0	0.015	0.011	22.739	-0.673	-0.673	0.000	0.000	0.000	0.000
95	B	120	VAL	0	0.056	0.017	25.235	0.168	0.168	0.000	0.000	0.000	0.000
96	B	121	ALA	0	0.001	0.000	27.036	0.061	0.061	0.000	0.000	0.000	0.000
97	B	122	ASN	0	0.014	-0.005	25.100	-0.365	-0.365	0.000	0.000	0.000	0.000
98	B	123	PHE	0	-0.019	0.022	19.635	0.144	0.144	0.000	0.000	0.000	0.000
99	B	124	VAL	0	0.023	0.001	24.470	0.011	0.011	0.000	0.000	0.000	0.000
100	B	125	ASN	0	-0.045	-0.029	27.817	-0.430	-0.430	0.000	0.000	0.000	0.000
101	B	126	ARG	1	0.897	0.924	20.448	-14.642	-14.642	0.000	0.000	0.000	0.000
102	B	127	HIS	0	0.104	0.069	20.064	-0.171	-0.171	0.000	0.000	0.000	0.000
103	B	128	LYS	1	0.943	0.999	25.184	-10.168	-10.168	0.000	0.000	0.000	0.000
104	B	129	ALA	0	0.003	-0.005	28.589	-0.257	-0.257	0.000	0.000	0.000	0.000
105	B	130	LYS	1	0.859	0.920	21.038	-14.792	-14.792	0.000	0.000	0.000	0.000
106	B	131	LEU	0	0.052	0.048	25.333	-0.190	-0.190	0.000	0.000	0.000	0.000
107	B	132	GLY	0	-0.039	-0.029	28.117	-0.301	-0.301	0.000	0.000	0.000	0.000
108	B	133	LYS	1	0.917	0.933	31.775	-8.438	-8.438	0.000	0.000	0.000	0.000
109	B	134	CYS	0	-0.044	-0.010	30.033	-0.305	-0.305	0.000	0.000	0.000	0.000
110	B	135	GLY	0	0.037	0.032	28.903	-0.075	-0.075	0.000	0.000	0.000	0.000
111	B	136	VAL	0	-0.035	-0.019	23.263	0.086	0.086	0.000	0.000	0.000	0.000
112	B	137	ALA	0	0.006	0.015	26.238	-0.265	-0.265	0.000	0.000	0.000	0.000
113	B	138	VAL	0	0.003	0.003	22.664	-0.181	-0.181	0.000	0.000	0.000	0.000
114	B	139	LEU	0	-0.018	-0.013	18.631	0.445	0.445	0.000	0.000	0.000	0.000
115	B	140	LEU	0	0.010	0.006	17.362	-0.372	-0.372	0.000	0.000	0.000	0.000
116	B	141	SER	0	0.016	-0.020	13.861	0.695	0.695	0.000	0.000	0.000	0.000
117	B	142	GLU	-1	-0.799	-0.877	12.264	19.044	19.044	0.000	0.000	0.000	0.000
118	B	143	TRP	0	0.053	0.014	12.564	1.075	1.075	0.000	0.000	0.000	0.000
119	B	144	MET	0	-0.017	0.008	14.234	0.157	0.157	0.000	0.000	0.000	0.000
120	B	145	GLY	0	0.054	0.030	14.216	1.168	1.168	0.000	0.000	0.000	0.000
121	B	146	PHE	0	-0.013	-0.011	12.319	-0.933	-0.933	0.000	0.000	0.000	0.000
122	B	147	TYR	0	0.014	-0.014	16.958	-0.372	-0.372	0.000	0.000	0.000	0.000
123	B	148	LEU	0	0.007	0.020	19.217	-0.511	-0.511	0.000	0.000	0.000	0.000
124	B	149	PHE	0	0.015	-0.003	18.574	0.493	0.493	0.000	0.000	0.000	0.000
125	B	150	HIS	0	0.007	0.013	15.789	0.147	0.147	0.000	0.000	0.000	0.000
126	B	151	GLU	-1	-0.912	-0.957	11.788	20.949	20.949	0.000	0.000	0.000	0.000
127	B	152	GLY	0	0.037	0.038	12.176	1.677	1.677	0.000	0.000	0.000	0.000
128	B	153	MET	0	-0.081	-0.058	11.546	0.977	0.977	0.000	0.000	0.000	0.000
129	B	154	LEU	0	0.027	0.021	14.559	-0.245	-0.245	0.000	0.000	0.000	0.000
130	B	155	PRO	0	0.029	0.015	17.476	-0.349	-0.349	0.000	0.000	0.000	0.000
131	B	156	SER	0	-0.020	-0.032	15.246	-0.330	-0.330	0.000	0.000	0.000	0.000
132	B	157	VAL	0	0.004	0.008	15.956	-0.145	-0.145	0.000	0.000	0.000	0.000
133	B	158	ILE	0	-0.019	0.005	18.363	-0.637	-0.637	0.000	0.000	0.000	0.000
134	B	159	ARG	1	0.753	0.831	18.414	-16.443	-16.443	0.000	0.000	0.000	0.000
135	B	160	ALA	0	0.006	0.000	18.334	-0.455	-0.455	0.000	0.000	0.000	0.000
136	B	161	ARG	1	0.790	0.869	20.504	-12.675	-12.675	0.000	0.000	0.000	0.000
137	B	162	ASN	0	-0.009	-0.005	23.266	-0.639	-0.639	0.000	0.000	0.000	0.000
138	B	163	PHE	0	0.055	0.040	22.202	-0.458	-0.458	0.000	0.000	0.000	0.000
139	B	164	PHE	0	0.009	-0.024	19.418	-0.318	-0.318	0.000	0.000	0.000	0.000
140	B	165	GLN	0	0.045	0.028	25.060	-0.521	-0.521	0.000	0.000	0.000	0.000
141	B	166	ASP	-1	-0.873	-0.932	27.978	10.714	10.714	0.000	0.000	0.000	0.000
142	B	167	VAL	0	-0.088	-0.060	24.919	-0.380	-0.380	0.000	0.000	0.000	0.000
143	B	168	ASN	0	-0.024	-0.013	28.249	-0.103	-0.103	0.000	0.000	0.000	0.000
144	B	169	ALA	0	0.049	0.030	30.379	-0.380	-0.380	0.000	0.000	0.000	0.000
145	B	170	ALA	0	-0.055	-0.025	31.027	-0.351	-0.351	0.000	0.000	0.000	0.000
146	B	171	LEU	0	-0.109	-0.058	29.181	-0.149	-0.149	0.000	0.000	0.000	0.000
147	B	172	GLY	0	-0.036	-0.013	33.582	-0.204	-0.204	0.000	0.000	0.000	0.000
148	B	173	VAL	0	-0.059	-0.022	31.955	-0.247	-0.247	0.000	0.000	0.000	0.000
149	B	174	LEU	0	0.013	-0.013	33.487	0.193	0.193	0.000	0.000	0.000	0.000
150	B	175	GLN	0	-0.053	-0.015	31.780	-0.341	-0.341	0.000	0.000	0.000	0.000
151	B	176	PRO	0	-0.009	-0.005	30.799	0.302	0.302	0.000	0.000	0.000	0.000
152	B	177	ILE	0	-0.021	-0.003	24.398	-0.073	-0.073	0.000	0.000	0.000	0.000
153	B	178	GLU	-1	-0.744	-0.808	25.678	11.257	11.257	0.000	0.000	0.000	0.000
154	B	179	MET	0	-0.054	-0.014	21.245	0.502	0.502	0.000	0.000	0.000	0.000
155	B	180	ILE	0	-0.005	0.020	20.738	-0.400	-0.400	0.000	0.000	0.000	0.000
156	B	181	PRO	0	-0.001	-0.017	19.232	0.787	0.787	0.000	0.000	0.000	0.000
157	B	182	GLU	-1	-0.852	-0.934	22.218	10.603	10.603	0.000	0.000	0.000	0.000
158	B	183	ARG	1	0.808	0.891	25.455	-10.119	-10.119	0.000	0.000	0.000	0.000
159	B	184	ALA	0	0.021	0.007	22.697	0.426	0.426	0.000	0.000	0.000	0.000
160	B	185	THR	0	-0.019	-0.017	24.642	-0.275	-0.275	0.000	0.000	0.000	0.000
161	B	186	VAL	0	0.006	0.011	24.366	0.343	0.343	0.000	0.000	0.000	0.000
162	B	187	PHE	0	0.008	-0.004	26.390	-0.518	-0.518	0.000	0.000	0.000	0.000
163	B	188	VAL	0	0.007	0.001	27.456	0.307	0.307	0.000	0.000	0.000	0.000
164	B	189	ALA	0	0.047	0.024	29.968	-0.304	-0.304	0.000	0.000	0.000	0.000
165	B	190	PRO	0	-0.013	0.016	31.816	0.202	0.202	0.000	0.000	0.000	0.000
166	B	191	ILE	0	-0.001	-0.016	29.772	0.029	0.029	0.000	0.000	0.000	0.000
167	B	192	THR	0	0.004	-0.009	33.870	-0.179	-0.179	0.000	0.000	0.000	0.000
168	B	193	CYS	0	0.014	-0.008	31.991	0.286	0.286	0.000	0.000	0.000	0.000
169	B	194	LYS	1	0.836	0.916	33.465	-7.514	-7.514	0.000	0.000	0.000	0.000
170	B	195	PRO	0	0.047	0.014	33.862	-0.018	-0.018	0.000	0.000	0.000	0.000
171	B	196	TYR	0	0.052	0.018	26.270	0.109	0.109	0.000	0.000	0.000	0.000
172	B	197	TYR	0	-0.030	-0.012	31.512	-0.035	-0.035	0.000	0.000	0.000	0.000
173	B	198	VAL	0	-0.036	-0.027	33.691	-0.016	-0.016	0.000	0.000	0.000	0.000
174	B	199	GLN	0	-0.013	-0.025	31.565	-0.088	-0.088	0.000	0.000	0.000	0.000
175	B	200	ARG	1	0.828	0.925	22.971	-11.415	-11.415	0.000	0.000	0.000	0.000
176	B	201	TYR	0	-0.001	0.020	27.428	0.086	0.086	0.000	0.000	0.000	0.000
177	B	202	LYS	1	0.913	0.957	32.856	-7.470	-7.470	0.000	0.000	0.000	0.000
178	B	203	ASN	0	0.001	-0.021	35.128	-0.309	-0.309	0.000	0.000	0.000	0.000
179	B	204	PHE	0	-0.021	0.016	32.604	-0.086	-0.086	0.000	0.000	0.000	0.000
180	B	205	TRP	0	-0.006	-0.015	31.968	-0.323	-0.323	0.000	0.000	0.000	0.000
181	B	206	ARG	1	0.804	0.889	36.839	-7.086	-7.086	0.000	0.000	0.000	0.000
182	B	207	ASP	-1	-0.869	-0.926	39.481	6.678	6.678	0.000	0.000	0.000	0.000
183	B	208	VAL	0	0.009	0.013	37.789	0.196	0.196	0.000	0.000	0.000	0.000
184	B	209	ASP	-1	-0.932	-0.967	40.368	6.804	6.804	0.000	0.000	0.000	0.000
185	B	210	GLY	0	0.009	0.010	43.086	-0.161	-0.161	0.000	0.000	0.000	0.000
186	B	211	LEU	0	-0.083	-0.036	42.883	-0.145	-0.145	0.000	0.000	0.000	0.000
187	B	212	ASP	-1	-0.820	-0.884	42.677	7.145	7.145	0.000	0.000	0.000	0.000
188	B	213	PHE	0	0.001	-0.006	37.793	-0.011	-0.011	0.000	0.000	0.000	0.000
189	B	214	SER	0	0.027	-0.009	38.789	0.184	0.184	0.000	0.000	0.000	0.000
190	B	215	ARG	1	0.898	0.950	39.071	-6.798	-6.798	0.000	0.000	0.000	0.000
191	B	216	TYR	0	0.010	0.006	35.538	0.033	0.033	0.000	0.000	0.000	0.000
192	B	217	GLY	0	0.092	0.040	34.171	0.190	0.190	0.000	0.000	0.000	0.000
193	B	218	ARG	1	0.824	0.897	34.484	-7.054	-7.054	0.000	0.000	0.000	0.000
194	B	219	ILE	0	-0.020	-0.004	34.194	0.059	0.059	0.000	0.000	0.000	0.000
195	B	220	GLU	-1	-0.848	-0.930	28.671	9.930	9.930	0.000	0.000	0.000	0.000
196	B	221	TYR	0	0.029	0.008	30.593	0.317	0.317	0.000	0.000	0.000	0.000
197	B	222	GLU	-1	-0.842	-0.913	31.288	8.559	8.559	0.000	0.000	0.000	0.000
198	B	223	VAL	0	-0.052	-0.028	29.742	0.052	0.052	0.000	0.000	0.000	0.000
199	B	224	TYR	0	-0.022	-0.012	22.954	0.338	0.338	0.000	0.000	0.000	0.000
200	B	225	LEU	0	-0.056	-0.013	27.019	0.349	0.349	0.000	0.000	0.000	0.000
201	B	226	GLU	-1	-0.815	-0.917	25.624	10.796	10.796	0.000	0.000	0.000	0.000
202	B	227	GLN	0	-0.086	-0.061	28.446	-0.364	-0.364	0.000	0.000	0.000	0.000
203	B	228	ALA	0	-0.026	0.005	25.891	-0.204	-0.204	0.000	0.000	0.000	0.000
204	B	229	SER	0	-0.005	-0.017	23.989	0.237	0.237	0.000	0.000	0.000	0.000
205	B	230	PRO	0	-0.037	-0.003	21.627	-0.223	-0.223	0.000	0.000	0.000	0.000
206	B	231	LEU	0	0.039	0.020	21.918	0.524	0.524	0.000	0.000	0.000	0.000
207	B	232	VAL	0	-0.005	-0.006	16.934	-0.277	-0.277	0.000	0.000	0.000	0.000
208	B	233	GLU	-1	-0.769	-0.875	19.653	13.153	13.153	0.000	0.000	0.000	0.000
209	B	234	CYM	-1	-0.794	-0.743	20.903	13.394	13.394	0.000	0.000	0.000	0.000
210	B	235	LEU	0	-0.023	-0.016	22.832	-0.420	-0.420	0.000	0.000	0.000	0.000
211	B	236	PRO	0	-0.010	-0.014	26.530	-0.035	-0.035	0.000	0.000	0.000	0.000
212	B	237	PRO	0	0.026	0.004	28.959	-0.182	-0.182	0.000	0.000	0.000	0.000
213	B	238	LEU	0	0.010	0.009	31.406	-0.121	-0.121	0.000	0.000	0.000	0.000
214	B	239	CYS	0	-0.055	-0.023	31.067	-0.163	-0.163	0.000	0.000	0.000	0.000
215	B	240	LEU	0	-0.022	0.008	30.601	-0.047	-0.047	0.000	0.000	0.000	0.000
216	B	241	LEU	0	0.009	0.004	33.991	-0.232	-0.232	0.000	0.000	0.000	0.000
217	B	242	HIS	0	0.030	0.007	35.701	-0.064	-0.064	0.000	0.000	0.000	0.000
218	B	243	GLU	-1	-0.847	-0.898	34.170	8.547	8.547	0.000	0.000	0.000	0.000
219	B	244	GLY	0	-0.007	-0.004	32.203	0.333	0.333	0.000	0.000	0.000	0.000
220	B	245	LEU	0	-0.057	-0.020	33.009	-0.210	-0.210	0.000	0.000	0.000	0.000
221	B	246	SER	0	-0.050	-0.045	31.091	0.336	0.336	0.000	0.000	0.000	0.000
222	B	247	LEU	0	-0.011	0.000	28.685	-0.266	-0.266	0.000	0.000	0.000	0.000
223	B	248	ILE	0	0.043	0.014	27.099	-0.154	-0.154	0.000	0.000	0.000	0.000
224	B	249	GLU	-1	-0.785	-0.839	28.069	9.926	9.926	0.000	0.000	0.000	0.000
225	B	250	LEU	0	-0.032	-0.010	23.386	-0.098	-0.098	0.000	0.000	0.000	0.000
226	B	251	ASN	0	0.031	0.017	26.947	0.323	0.323	0.000	0.000	0.000	0.000
227	B	252	LEU	0	0.056	0.012	21.278	0.012	0.012	0.000	0.000	0.000	0.000
228	B	253	SER	0	-0.005	0.015	24.768	0.231	0.231	0.000	0.000	0.000	0.000
229	B	254	THR	0	-0.046	-0.033	27.284	-0.006	-0.006	0.000	0.000	0.000	0.000
230	B	255	VAL	0	0.004	0.024	24.526	-0.220	-0.220	0.000	0.000	0.000	0.000
231	B	256	GLN	0	0.042	0.022	26.442	0.599	0.599	0.000	0.000	0.000	0.000
232	B	257	GLU	-1	-0.729	-0.851	22.741	14.238	14.238	0.000	0.000	0.000	0.000
233	B	258	GLU	-1	-0.882	-0.951	25.470	10.941	10.941	0.000	0.000	0.000	0.000
234	B	259	VAL	0	-0.014	-0.010	27.213	-0.137	-0.137	0.000	0.000	0.000	0.000
235	B	260	LEU	0	0.014	0.011	21.743	-0.022	-0.022	0.000	0.000	0.000	0.000
236	B	261	THR	0	-0.054	-0.018	24.974	0.225	0.225	0.000	0.000	0.000	0.000
237	B	262	SER	0	-0.003	-0.009	27.163	0.160	0.160	0.000	0.000	0.000	0.000
238	B	263	LEU	0	-0.019	0.017	24.454	-0.282	-0.282	0.000	0.000	0.000	0.000
239	B	264	HIS	0	-0.021	-0.011	28.733	-0.040	-0.040	0.000	0.000	0.000	0.000
240	B	265	ASN	0	-0.006	-0.005	31.811	-0.347	-0.347	0.000	0.000	0.000	0.000
241	B	266	THR	0	-0.031	-0.022	34.526	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	267	VAL	0	-0.025	-0.002	34.343	-0.075	-0.075	0.000	0.000	0.000	0.000
243	B	268	HIS	0	0.001	-0.013	37.431	-0.102	-0.102	0.000	0.000	0.000	0.000
244	B	269	PHE	0	-0.006	-0.003	33.860	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	270	ASP	-1	-0.808	-0.901	39.906	6.634	6.634	0.000	0.000	0.000	0.000
246	B	271	LEU	0	-0.008	-0.033	39.580	0.140	0.140	0.000	0.000	0.000	0.000
247	B	272	LYS	1	0.818	0.929	42.954	-6.233	-6.233	0.000	0.000	0.000	0.000
248	B	273	GLU	-1	-0.907	-0.962	45.086	6.297	6.297	0.000	0.000	0.000	0.000
249	B	274	SER	0	-0.098	-0.036	39.701	0.138	0.138	0.000	0.000	0.000	0.000
250	B	275	ALA	0	0.036	0.007	40.210	-0.090	-0.090	0.000	0.000	0.000	0.000
251	B	276	GLU	-1	-0.839	-0.926	35.452	8.166	8.166	0.000	0.000	0.000	0.000
252	B	277	PHE	0	-0.005	0.001	38.849	-0.007	-0.007	0.000	0.000	0.000	0.000
253	B	278	GLN	0	0.014	-0.005	41.206	-0.177	-0.177	0.000	0.000	0.000	0.000
254	B	279	GLN	0	-0.043	0.001	39.336	-0.247	-0.247	0.000	0.000	0.000	0.000
255	B	280	HIS	0	0.021	0.011	37.184	-0.264	-0.264	0.000	0.000	0.000	0.000
256	B	281	ALA	0	-0.032	-0.004	42.437	-0.132	-0.132	0.000	0.000	0.000	0.000
257	B	282	ARG	1	0.804	0.885	45.341	-6.589	-6.589	0.000	0.000	0.000	0.000
258	B	283	GLU	-1	-0.968	-0.983	41.768	7.028	7.028	0.000	0.000	0.000	0.000
259	B	284	ALA	0	-0.041	-0.011	45.384	-0.064	-0.064	0.000	0.000	0.000	0.000
260	B	285	GLY	0	-0.007	0.007	46.926	-0.097	-0.097	0.000	0.000	0.000	0.000
261	B	286	SER	0	-0.078	-0.076	50.531	0.049	0.049	0.000	0.000	0.000	0.000
262	B	287	GLU	-1	-0.922	-0.943	52.890	5.634	5.634	0.000	0.000	0.000	0.000
263	B	288	GLY	0	0.004	0.025	49.454	-0.007	-0.007	0.000	0.000	0.000	0.000
264	B	289	ARG	1	0.826	0.910	46.842	-6.421	-6.421	0.000	0.000	0.000	0.000
265	B	290	VAL	0	0.041	0.030	41.118	0.081	0.081	0.000	0.000	0.000	0.000
266	B	291	SER	0	0.000	-0.006	39.473	-0.055	-0.055	0.000	0.000	0.000	0.000
267	B	292	VAL	0	-0.009	0.000	36.269	0.141	0.141	0.000	0.000	0.000	0.000
268	B	293	ASP	-1	-0.793	-0.886	34.648	8.077	8.077	0.000	0.000	0.000	0.000
269	B	294	GLY	0	0.005	-0.003	32.315	0.172	0.172	0.000	0.000	0.000	0.000
270	B	295	PHE	0	0.025	0.011	31.128	-0.244	-0.244	0.000	0.000	0.000	0.000
271	B	296	THR	0	-0.039	-0.024	26.421	0.374	0.374	0.000	0.000	0.000	0.000
272	B	297	VAL	0	0.026	0.005	24.915	-0.306	-0.306	0.000	0.000	0.000	0.000
273	B	298	TRP	0	0.011	0.006	22.912	0.440	0.440	0.000	0.000	0.000	0.000
274	B	299	PHE	0	-0.012	-0.011	17.455	-0.327	-0.327	0.000	0.000	0.000	0.000
275	B	300	ASP	-1	-0.770	-0.853	22.921	11.555	11.555	0.000	0.000	0.000	0.000
276	B	301	VAL	0	-0.006	-0.018	19.870	0.054	0.054	0.000	0.000	0.000	0.000
277	B	302	SER	0	-0.022	-0.008	23.221	0.002	0.002	0.000	0.000	0.000	0.000
278	B	303	TYR	0	0.031	-0.027	24.648	0.285	0.285	0.000	0.000	0.000	0.000
279	B	304	GLY	0	0.016	0.022	26.459	-0.036	-0.036	0.000	0.000	0.000	0.000
280	B	305	ALA	0	-0.086	-0.038	29.832	-0.240	-0.240	0.000	0.000	0.000	0.000
281	B	306	HIS	0	-0.033	-0.018	25.698	-0.157	-0.157	0.000	0.000	0.000	0.000
282	B	307	THR	0	-0.002	-0.034	25.123	-0.082	-0.082	0.000	0.000	0.000	0.000
283	B	308	LEU	0	-0.048	0.000	17.748	0.065	0.065	0.000	0.000	0.000	0.000
284	B	309	SER	0	-0.002	-0.019	22.457	0.003	0.003	0.000	0.000	0.000	0.000
285	B	310	THR	0	-0.015	-0.023	19.171	0.267	0.267	0.000	0.000	0.000	0.000
286	B	311	SER	0	-0.002	-0.003	22.222	-0.137	-0.137	0.000	0.000	0.000	0.000
287	B	312	PRO	0	0.054	0.016	25.315	0.145	0.145	0.000	0.000	0.000	0.000
288	B	313	ARG	1	0.750	0.862	26.980	-9.038	-9.038	0.000	0.000	0.000	0.000
289	B	314	SER	0	-0.021	0.012	24.624	-0.374	-0.374	0.000	0.000	0.000	0.000
290	B	315	PRO	0	-0.047	-0.031	22.361	0.037	0.037	0.000	0.000	0.000	0.000
291	B	316	SER	0	-0.014	-0.063	20.071	0.474	0.474	0.000	0.000	0.000	0.000
292	B	317	THR	0	0.028	0.010	16.721	0.442	0.442	0.000	0.000	0.000	0.000
293	B	318	HIS	0	-0.007	-0.011	10.132	0.658	0.658	0.000	0.000	0.000	0.000
294	B	319	TRP	0	-0.023	-0.021	14.027	0.044	0.044	0.000	0.000	0.000	0.000
295	B	320	LYS	1	0.748	0.808	16.043	-14.617	-14.617	0.000	0.000	0.000	0.000
296	B	321	GLN	0	0.020	0.016	19.078	-0.404	-0.404	0.000	0.000	0.000	0.000
297	B	322	THR	0	-0.029	-0.033	20.516	0.619	0.619	0.000	0.000	0.000	0.000
298	B	323	THR	0	0.008	0.014	22.674	-0.502	-0.502	0.000	0.000	0.000	0.000
299	B	324	ILE	0	-0.015	0.001	25.502	0.218	0.218	0.000	0.000	0.000	0.000
300	B	325	LEU	0	0.014	0.007	28.450	-0.349	-0.349	0.000	0.000	0.000	0.000
301	B	326	LEU	0	0.017	0.006	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	327	PRO	0	0.043	0.009	34.195	0.081	0.081	0.000	0.000	0.000	0.000
303	B	328	ARG	1	0.825	0.894	35.123	-7.944	-7.944	0.000	0.000	0.000	0.000
304	B	329	GLU	-1	-0.823	-0.898	36.696	7.494	7.494	0.000	0.000	0.000	0.000
305	B	330	ALA	0	0.007	0.001	38.558	-0.146	-0.146	0.000	0.000	0.000	0.000
306	B	331	ARG	1	0.795	0.905	32.349	-8.969	-8.969	0.000	0.000	0.000	0.000
307	B	332	ASN	0	-0.070	-0.051	38.164	-0.097	-0.097	0.000	0.000	0.000	0.000
308	B	333	GLU	-1	-0.936	-0.972	40.954	6.609	6.609	0.000	0.000	0.000	0.000
309	B	334	GLU	-1	-0.880	-0.933	41.475	6.972	6.972	0.000	0.000	0.000	0.000
310	B	335	LEU	0	-0.033	0.009	42.658	-0.086	-0.086	0.000	0.000	0.000	0.000
311	B	336	VAL	0	-0.012	0.008	39.882	-0.079	-0.079	0.000	0.000	0.000	0.000
312	B	337	SER	0	0.000	-0.022	41.441	0.089	0.089	0.000	0.000	0.000	0.000
313	B	338	PHE	0	-0.037	-0.009	41.920	-0.122	-0.122	0.000	0.000	0.000	0.000
314	B	339	PRO	0	-0.010	0.003	46.088	0.031	0.031	0.000	0.000	0.000	0.000
315	B	340	VAL	0	0.065	0.034	47.765	0.117	0.117	0.000	0.000	0.000	0.000
316	B	341	GLU	-1	-0.903	-0.974	48.788	5.984	5.984	0.000	0.000	0.000	0.000
317	B	342	GLY	0	0.022	0.024	46.047	0.032	0.032	0.000	0.000	0.000	0.000
318	B	343	GLY	0	-0.017	-0.031	45.700	-0.144	-0.144	0.000	0.000	0.000	0.000
319	B	344	GLU	-1	-0.913	-0.954	44.413	6.554	6.554	0.000	0.000	0.000	0.000
320	B	345	LEU	0	-0.012	-0.006	38.038	-0.028	-0.028	0.000	0.000	0.000	0.000
321	B	346	GLY	0	0.039	0.025	40.069	0.144	0.144	0.000	0.000	0.000	0.000
322	B	347	VAL	0	-0.053	-0.028	34.960	-0.038	-0.038	0.000	0.000	0.000	0.000
323	B	348	GLU	-1	-0.814	-0.868	35.504	8.243	8.243	0.000	0.000	0.000	0.000
324	B	349	MET	0	-0.035	-0.024	29.271	0.174	0.174	0.000	0.000	0.000	0.000
325	B	350	HIS	0	-0.021	-0.030	30.318	0.196	0.196	0.000	0.000	0.000	0.000
326	B	351	ILE	0	-0.012	0.001	23.916	0.196	0.196	0.000	0.000	0.000	0.000
327	B	352	SER	0	-0.015	-0.027	26.269	0.207	0.207	0.000	0.000	0.000	0.000
328	B	353	ALA	0	0.015	0.003	23.182	0.386	0.386	0.000	0.000	0.000	0.000
329	B	354	SER	0	-0.009	-0.019	20.991	-0.378	-0.378	0.000	0.000	0.000	0.000
330	B	355	ASP	-1	-0.826	-0.891	20.237	15.409	15.409	0.000	0.000	0.000	0.000
331	B	356	LYS	1	0.939	0.945	23.161	-11.533	-11.533	0.000	0.000	0.000	0.000
332	B	357	THR	0	-0.101	-0.067	17.311	0.264	0.264	0.000	0.000	0.000	0.000
333	B	358	LEU	0	-0.021	-0.006	19.333	0.412	0.412	0.000	0.000	0.000	0.000
334	B	359	ARG	1	0.925	0.971	12.790	-21.549	-21.549	0.000	0.000	0.000	0.000
335	B	360	PHE	0	-0.047	-0.008	13.459	1.270	1.270	0.000	0.000	0.000	0.000
336	B	361	TYR	0	-0.044	-0.039	18.407	-0.397	-0.397	0.000	0.000	0.000	0.000
337	B	362	THR	0	0.015	0.019	21.182	0.343	0.343	0.000	0.000	0.000	0.000
338	B	363	ILE	0	-0.011	-0.013	23.370	-0.059	-0.059	0.000	0.000	0.000	0.000
339	B	364	GLU	-1	-0.901	-0.914	26.400	10.035	10.035	0.000	0.000	0.000	0.000
340	B	365	LEU	0	-0.031	-0.026	30.141	0.003	0.003	0.000	0.000	0.000	0.000
341	B	366	GLU	-1	-0.860	-0.907	33.097	7.660	7.660	0.000	0.000	0.000	0.000
342	B	367	LEU	0	-0.001	0.002	36.916	-0.006	-0.006	0.000	0.000	0.000	0.000
343	B	368	LYS	1	0.749	0.847	38.944	-7.910	-7.910	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)