FMO DATABASE

FMODB ID: 821KY

Calculation Name: 2AUJ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUJ

Chain ID: D

ChEMBL ID:

UniProt ID: Q9KWU6

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3729524.788601
FMO2-HF: Nuclear repulsion	3614616.549371
FMO2-HF: Total energy	-114908.23923
FMO2-MP2: Total energy	-115249.761464

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(D:153:LEU)

Summations of interaction energy for fragment #1(D:153:LEU)

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.
-2.682	2.001	0.665	-1.387	-3.96	-0.001

Interaction energy analysis for fragmet #1(D:153:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.037

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	D	155	ASP	-1	-0.904	-0.958	3.678	-3.754	-1.648	0.000	-0.840	-1.266	0.000
4	D	156	GLU	-1	-0.907	-0.962	5.098	-0.543	-0.374	-0.001	-0.006	-0.162	0.000
5	D	157	GLU	-1	-0.821	-0.871	3.231	1.271	1.761	0.021	-0.078	-0.433	0.000
6	D	158	TYR	0	-0.004	0.021	2.575	-1.169	0.535	0.632	-0.491	-1.845	-0.001
7	D	159	ARG	1	0.911	0.945	3.668	1.139	1.247	0.014	0.032	-0.154	0.000
8	D	160	GLU	-1	-0.902	-0.943	7.111	0.103	0.103	0.000	0.000	0.000	0.000
9	D	161	LEU	0	-0.019	0.000	4.399	0.002	0.108	-0.001	-0.004	-0.100	0.000
10	D	162	ARG	1	0.857	0.927	6.704	0.371	0.371	0.000	0.000	0.000	0.000
11	D	163	TYR	0	-0.061	-0.062	8.407	0.027	0.027	0.000	0.000	0.000	0.000
12	D	164	GLY	0	0.063	0.025	10.281	0.031	0.031	0.000	0.000	0.000	0.000
13	D	165	LYS	1	0.963	0.965	12.038	-0.067	-0.067	0.000	0.000	0.000	0.000
14	D	166	GLN	0	0.009	-0.001	13.593	-0.003	-0.003	0.000	0.000	0.000	0.000
15	D	167	GLU	-1	-0.825	-0.876	15.191	-0.030	-0.030	0.000	0.000	0.000	0.000
16	D	168	THR	0	-0.006	0.000	17.853	0.003	0.003	0.000	0.000	0.000	0.000
17	D	169	TYR	0	-0.057	-0.054	19.893	0.009	0.009	0.000	0.000	0.000	0.000
18	D	170	PRO	0	-0.033	-0.033	23.718	-0.002	-0.002	0.000	0.000	0.000	0.000
19	D	171	LEU	0	0.034	0.025	26.670	0.008	0.008	0.000	0.000	0.000	0.000
20	D	172	PRO	0	-0.053	-0.015	30.356	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	173	ALA	0	0.034	-0.022	33.278	0.001	0.001	0.000	0.000	0.000	0.000
22	D	174	GLY	0	-0.023	-0.002	35.681	0.003	0.003	0.000	0.000	0.000	0.000
23	D	175	VAL	0	-0.019	0.015	34.711	0.003	0.003	0.000	0.000	0.000	0.000
24	D	176	ASP	-1	-0.827	-0.934	35.261	-0.027	-0.027	0.000	0.000	0.000	0.000
25	D	177	ALA	0	-0.033	-0.010	31.991	0.002	0.002	0.000	0.000	0.000	0.000
26	D	178	LEU	0	-0.057	-0.009	32.854	0.001	0.001	0.000	0.000	0.000	0.000
27	D	179	VAL	0	0.016	0.018	29.812	0.003	0.003	0.000	0.000	0.000	0.000
28	D	180	LYS	1	0.934	1.015	32.771	0.014	0.014	0.000	0.000	0.000	0.000
29	D	181	ASP	-1	-0.822	-0.960	29.234	-0.052	-0.052	0.000	0.000	0.000	0.000
30	D	182	GLY	0	0.033	0.026	27.947	-0.005	-0.005	0.000	0.000	0.000	0.000
31	D	183	GLU	-1	-0.889	-0.944	28.938	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	184	GLU	-1	-0.841	-0.932	25.969	-0.012	-0.012	0.000	0.000	0.000	0.000
33	D	185	VAL	0	-0.067	-0.038	25.587	0.003	0.003	0.000	0.000	0.000	0.000
34	D	186	VAL	0	0.013	0.008	25.096	0.002	0.002	0.000	0.000	0.000	0.000
35	D	187	LYS	1	0.869	0.945	20.551	-0.085	-0.085	0.000	0.000	0.000	0.000
36	D	188	GLY	0	-0.039	-0.034	24.307	0.005	0.005	0.000	0.000	0.000	0.000
37	D	189	GLN	0	0.033	0.019	26.819	0.001	0.001	0.000	0.000	0.000	0.000
38	D	190	GLU	-1	-0.887	-0.958	28.072	0.003	0.003	0.000	0.000	0.000	0.000
39	D	191	LEU	0	-0.027	-0.010	24.818	-0.002	-0.002	0.000	0.000	0.000	0.000
40	D	192	ALA	0	0.022	-0.021	29.585	-0.005	-0.005	0.000	0.000	0.000	0.000
41	D	193	PRO	0	0.008	0.025	31.988	0.002	0.002	0.000	0.000	0.000	0.000
42	D	194	GLY	0	-0.032	-0.012	32.328	0.003	0.003	0.000	0.000	0.000	0.000
43	D	195	VAL	0	-0.043	-0.011	26.391	0.003	0.003	0.000	0.000	0.000	0.000
44	D	196	VAL	0	0.045	0.018	26.316	0.002	0.002	0.000	0.000	0.000	0.000
45	D	197	SER	0	0.005	0.013	23.501	-0.002	-0.002	0.000	0.000	0.000	0.000
46	D	198	ARG	1	0.917	0.943	18.870	0.025	0.025	0.000	0.000	0.000	0.000
47	D	199	MET	0	-0.134	-0.061	17.224	0.014	0.014	0.000	0.000	0.000	0.000
48	D	200	ASP	-1	-0.801	-0.898	20.602	0.034	0.034	0.000	0.000	0.000	0.000
49	D	201	GLY	0	-0.035	-0.036	20.606	-0.004	-0.004	0.000	0.000	0.000	0.000
50	D	202	VAL	0	0.012	0.031	22.041	0.002	0.002	0.000	0.000	0.000	0.000
51	D	203	ALA	0	-0.028	-0.005	23.147	-0.010	-0.010	0.000	0.000	0.000	0.000
52	D	204	LEU	0	0.008	0.021	22.526	0.000	0.000	0.000	0.000	0.000	0.000
53	D	205	TYR	0	-0.063	-0.081	25.877	-0.005	-0.005	0.000	0.000	0.000	0.000
54	D	206	ARG	1	0.843	0.931	20.773	0.114	0.114	0.000	0.000	0.000	0.000
55	D	207	PHE	0	-0.014	-0.045	25.779	0.003	0.003	0.000	0.000	0.000	0.000
56	D	208	PRO	0	0.066	0.050	30.859	0.001	0.001	0.000	0.000	0.000	0.000
57	D	209	ARG	1	0.879	0.946	32.468	0.054	0.054	0.000	0.000	0.000	0.000
58	D	210	ARG	1	0.836	0.949	36.946	0.025	0.025	0.000	0.000	0.000	0.000
59	D	211	VAL	0	0.039	0.023	38.372	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	212	ARG	1	0.821	0.876	40.379	0.020	0.020	0.000	0.000	0.000	0.000
61	D	213	VAL	0	-0.011	-0.009	42.531	-0.001	-0.001	0.000	0.000	0.000	0.000
62	D	214	ASP	-1	-0.881	-0.962	45.113	-0.015	-0.015	0.000	0.000	0.000	0.000
63	D	215	TYR	0	-0.024	-0.016	47.111	0.000	0.000	0.000	0.000	0.000	0.000
64	D	216	LEU	0	0.010	0.005	48.842	0.001	0.001	0.000	0.000	0.000	0.000
65	D	217	ARG	1	0.826	0.940	52.285	0.015	0.015	0.000	0.000	0.000	0.000
66	D	218	LYS	1	0.925	0.949	54.632	0.012	0.012	0.000	0.000	0.000	0.000
67	D	219	GLU	-1	-0.822	-0.890	58.826	-0.011	-0.011	0.000	0.000	0.000	0.000
68	D	220	ARG	1	0.881	0.949	62.512	0.008	0.008	0.000	0.000	0.000	0.000
69	D	221	ALA	0	0.005	0.001	65.549	0.000	0.000	0.000	0.000	0.000	0.000
70	D	222	ALA	0	-0.010	-0.003	68.063	0.000	0.000	0.000	0.000	0.000	0.000
71	D	223	LEU	0	-0.028	-0.013	69.462	0.000	0.000	0.000	0.000	0.000	0.000
72	D	224	ARG	1	0.909	0.972	72.200	0.004	0.004	0.000	0.000	0.000	0.000
73	D	225	ILE	0	-0.035	-0.027	72.046	0.000	0.000	0.000	0.000	0.000	0.000
74	D	226	PRO	0	0.052	0.013	75.935	0.000	0.000	0.000	0.000	0.000	0.000
75	D	227	LEU	0	0.068	0.036	76.819	0.000	0.000	0.000	0.000	0.000	0.000
76	D	228	SER	0	-0.032	-0.036	76.833	0.000	0.000	0.000	0.000	0.000	0.000
77	D	229	ALA	0	-0.012	0.003	74.721	0.000	0.000	0.000	0.000	0.000	0.000
78	D	230	TRP	0	0.052	0.047	69.586	0.000	0.000	0.000	0.000	0.000	0.000
79	D	231	VAL	0	-0.052	-0.002	67.334	0.000	0.000	0.000	0.000	0.000	0.000
80	D	232	GLU	-1	-0.944	-0.962	68.322	-0.001	-0.001	0.000	0.000	0.000	0.000
81	D	233	LYS	1	0.883	0.945	61.976	0.001	0.001	0.000	0.000	0.000	0.000
82	D	234	GLU	-1	-0.886	-0.963	64.634	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	235	ALA	0	-0.045	-0.041	60.287	-0.001	-0.001	0.000	0.000	0.000	0.000
84	D	236	TYR	0	-0.083	-0.044	61.231	0.000	0.000	0.000	0.000	0.000	0.000
85	D	237	ARG	1	0.863	0.914	55.593	0.000	0.000	0.000	0.000	0.000	0.000
86	D	238	PRO	0	0.075	0.041	54.007	0.000	0.000	0.000	0.000	0.000	0.000
87	D	239	GLY	0	-0.046	-0.021	56.978	0.001	0.001	0.000	0.000	0.000	0.000
88	D	240	GLU	-1	-0.907	-0.936	59.043	0.000	0.000	0.000	0.000	0.000	0.000
89	D	241	VAL	0	-0.053	-0.027	61.243	0.000	0.000	0.000	0.000	0.000	0.000
90	D	242	LEU	0	-0.008	0.000	64.886	0.000	0.000	0.000	0.000	0.000	0.000
91	D	243	ALA	0	0.035	-0.021	67.059	0.000	0.000	0.000	0.000	0.000	0.000
92	D	244	GLU	-1	-1.015	-1.019	69.926	0.001	0.001	0.000	0.000	0.000	0.000
93	D	245	LEU	0	-0.031	-0.006	72.274	0.000	0.000	0.000	0.000	0.000	0.000
94	D	246	SER	0	-0.008	0.001	75.061	0.000	0.000	0.000	0.000	0.000	0.000
95	D	247	GLU	-1	-0.990	-0.991	77.817	0.000	0.000	0.000	0.000	0.000	0.000
96	D	248	PRO	0	-0.058	-0.047	77.367	0.000	0.000	0.000	0.000	0.000	0.000
97	D	249	TYR	0	0.022	0.024	75.850	0.000	0.000	0.000	0.000	0.000	0.000
98	D	250	LEU	0	0.003	-0.006	77.306	0.000	0.000	0.000	0.000	0.000	0.000
99	D	251	PHE	0	0.035	0.036	73.995	0.000	0.000	0.000	0.000	0.000	0.000
100	D	252	ARG	1	0.874	0.922	77.000	0.003	0.003	0.000	0.000	0.000	0.000
101	D	253	ALA	0	0.021	0.018	78.036	0.000	0.000	0.000	0.000	0.000	0.000
102	D	254	GLU	-1	-0.918	-0.963	78.405	-0.004	-0.004	0.000	0.000	0.000	0.000
103	D	255	GLU	-1	-0.918	-0.945	77.492	-0.006	-0.006	0.000	0.000	0.000	0.000
104	D	256	SER	0	-0.067	-0.040	80.034	0.000	0.000	0.000	0.000	0.000	0.000
105	D	257	GLY	0	0.056	0.026	78.447	0.000	0.000	0.000	0.000	0.000	0.000
106	D	258	VAL	0	-0.043	-0.026	74.573	0.000	0.000	0.000	0.000	0.000	0.000
107	D	259	VAL	0	0.021	0.013	71.804	0.000	0.000	0.000	0.000	0.000	0.000
108	D	260	GLU	-1	-0.887	-0.922	66.686	-0.011	-0.011	0.000	0.000	0.000	0.000
109	D	261	LEU	0	-0.036	-0.038	67.524	0.000	0.000	0.000	0.000	0.000	0.000
110	D	262	LYS	1	0.961	0.992	59.334	0.011	0.011	0.000	0.000	0.000	0.000
111	D	263	ASP	-1	-0.883	-0.938	61.374	-0.008	-0.008	0.000	0.000	0.000	0.000
112	D	264	LEU	0	-0.029	-0.030	59.208	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	265	ALA	0	-0.016	0.003	56.921	0.001	0.001	0.000	0.000	0.000	0.000
114	D	266	GLU	-1	-0.910	-0.966	57.593	-0.005	-0.005	0.000	0.000	0.000	0.000
115	D	267	GLY	0	-0.007	-0.013	61.078	0.001	0.001	0.000	0.000	0.000	0.000
116	D	268	HIS	0	-0.004	0.002	63.033	0.000	0.000	0.000	0.000	0.000	0.000
117	D	269	LEU	0	-0.020	-0.017	62.745	0.000	0.000	0.000	0.000	0.000	0.000
118	D	270	ILE	0	0.003	0.000	66.084	0.000	0.000	0.000	0.000	0.000	0.000
119	D	271	TYR	0	-0.057	-0.030	64.307	0.000	0.000	0.000	0.000	0.000	0.000
120	D	272	LEU	0	-0.002	0.010	70.487	0.000	0.000	0.000	0.000	0.000	0.000
121	D	273	ARG	1	0.825	0.911	68.604	0.010	0.010	0.000	0.000	0.000	0.000
122	D	274	GLN	0	0.017	0.015	74.628	0.000	0.000	0.000	0.000	0.000	0.000
123	D	275	GLU	-1	-0.907	-0.956	77.382	-0.008	-0.008	0.000	0.000	0.000	0.000
124	D	276	GLU	-1	-1.038	-1.021	73.603	-0.011	-0.011	0.000	0.000	0.000	0.000
125	D	277	GLU	-1	-0.952	-0.978	73.403	-0.009	-0.009	0.000	0.000	0.000	0.000
126	D	278	VAL	0	-0.097	-0.055	69.105	0.000	0.000	0.000	0.000	0.000	0.000
127	D	279	VAL	0	0.072	0.038	72.463	0.000	0.000	0.000	0.000	0.000	0.000
128	D	280	ALA	0	-0.004	0.006	73.532	0.000	0.000	0.000	0.000	0.000	0.000
129	D	281	ARG	1	0.895	0.956	66.702	0.009	0.009	0.000	0.000	0.000	0.000
130	D	282	TYR	0	0.048	0.031	70.280	0.000	0.000	0.000	0.000	0.000	0.000
131	D	283	PHE	0	0.036	0.007	63.813	0.000	0.000	0.000	0.000	0.000	0.000
132	D	284	LEU	0	0.003	0.002	67.170	0.000	0.000	0.000	0.000	0.000	0.000
133	D	285	PRO	0	-0.014	0.000	64.985	0.000	0.000	0.000	0.000	0.000	0.000
134	D	286	ALA	0	0.089	0.041	62.864	0.000	0.000	0.000	0.000	0.000	0.000
135	D	287	GLY	0	-0.052	-0.033	65.006	0.000	0.000	0.000	0.000	0.000	0.000
136	D	288	MET	0	-0.058	-0.042	68.034	0.000	0.000	0.000	0.000	0.000	0.000
137	D	289	THR	0	-0.059	-0.018	69.364	0.000	0.000	0.000	0.000	0.000	0.000
138	D	290	PRO	0	0.008	-0.002	68.706	0.000	0.000	0.000	0.000	0.000	0.000
139	D	291	LEU	0	-0.050	-0.040	71.690	0.000	0.000	0.000	0.000	0.000	0.000
140	D	292	VAL	0	-0.025	0.013	73.388	0.000	0.000	0.000	0.000	0.000	0.000
141	D	293	VAL	0	-0.015	-0.026	71.357	0.000	0.000	0.000	0.000	0.000	0.000
142	D	294	GLU	-1	-0.901	-0.961	67.933	-0.010	-0.010	0.000	0.000	0.000	0.000
143	D	295	GLY	0	-0.018	-0.003	71.276	0.000	0.000	0.000	0.000	0.000	0.000
144	D	296	GLU	-1	-0.944	-0.974	74.166	-0.006	-0.006	0.000	0.000	0.000	0.000
145	D	297	ILE	0	-0.039	-0.016	76.925	0.000	0.000	0.000	0.000	0.000	0.000
146	D	298	VAL	0	-0.014	-0.001	77.681	0.000	0.000	0.000	0.000	0.000	0.000
147	D	299	GLU	-1	-0.964	-0.994	80.272	-0.005	-0.005	0.000	0.000	0.000	0.000
148	D	300	VAL	0	0.051	0.013	82.180	0.000	0.000	0.000	0.000	0.000	0.000
149	D	301	GLY	0	-0.023	-0.017	82.569	0.000	0.000	0.000	0.000	0.000	0.000
150	D	302	GLN	0	0.017	0.016	80.397	0.000	0.000	0.000	0.000	0.000	0.000
151	D	303	PRO	0	-0.056	-0.021	79.521	0.000	0.000	0.000	0.000	0.000	0.000
152	D	304	LEU	0	0.041	0.020	74.728	0.000	0.000	0.000	0.000	0.000	0.000
153	D	305	ALA	0	0.021	0.014	72.428	0.000	0.000	0.000	0.000	0.000	0.000
154	D	306	GLU	-1	-0.920	-0.979	73.483	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	307	GLY	0	-0.024	0.024	72.494	0.000	0.000	0.000	0.000	0.000	0.000
156	D	308	LYS	1	0.922	0.948	72.562	0.002	0.002	0.000	0.000	0.000	0.000
157	D	309	GLY	0	0.054	0.028	71.488	0.000	0.000	0.000	0.000	0.000	0.000
158	D	310	LEU	0	-0.013	-0.012	65.816	0.000	0.000	0.000	0.000	0.000	0.000
159	D	311	LEU	0	0.013	0.020	67.636	0.000	0.000	0.000	0.000	0.000	0.000
160	D	312	ARG	1	0.898	0.926	61.887	0.001	0.001	0.000	0.000	0.000	0.000
161	D	313	LEU	0	0.021	0.023	59.873	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	314	PRO	0	0.043	0.020	58.671	0.000	0.000	0.000	0.000	0.000	0.000
163	D	315	ARG	1	0.929	0.956	54.488	0.003	0.003	0.000	0.000	0.000	0.000
164	D	316	HIS	0	-0.042	-0.016	53.024	0.001	0.001	0.000	0.000	0.000	0.000
165	D	317	MET	0	-0.017	0.002	54.549	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	318	THR	0	0.008	0.002	55.542	0.001	0.001	0.000	0.000	0.000	0.000
167	D	319	ALA	0	0.026	0.020	57.864	-0.001	-0.001	0.000	0.000	0.000	0.000
168	D	320	LYS	1	0.928	0.983	57.542	0.008	0.008	0.000	0.000	0.000	0.000
169	D	321	GLU	-1	-0.924	-0.980	61.676	-0.007	-0.007	0.000	0.000	0.000	0.000
170	D	322	VAL	0	-0.051	0.011	64.407	0.000	0.000	0.000	0.000	0.000	0.000
171	D	323	GLU	-1	-0.887	-0.933	67.044	-0.004	-0.004	0.000	0.000	0.000	0.000
172	D	324	ALA	0	-0.049	-0.044	70.480	0.000	0.000	0.000	0.000	0.000	0.000
173	D	325	GLU	-1	-0.957	-0.954	73.269	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	326	GLU	-1	-0.937	-0.994	76.912	-0.001	-0.001	0.000	0.000	0.000	0.000
175	D	327	GLU	-1	-0.903	-0.962	79.342	-0.003	-0.003	0.000	0.000	0.000	0.000
176	D	328	GLY	0	-0.060	-0.029	82.385	0.000	0.000	0.000	0.000	0.000	0.000
177	D	329	ASP	-1	-0.972	-0.968	83.138	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	330	SER	0	-0.019	-0.009	79.230	0.000	0.000	0.000	0.000	0.000	0.000
179	D	331	VAL	0	0.016	0.019	74.907	0.000	0.000	0.000	0.000	0.000	0.000
180	D	332	HIS	0	0.056	0.031	74.836	0.000	0.000	0.000	0.000	0.000	0.000
181	D	333	LEU	0	0.000	0.002	70.229	0.000	0.000	0.000	0.000	0.000	0.000
182	D	334	THR	0	-0.011	0.003	69.891	0.000	0.000	0.000	0.000	0.000	0.000
183	D	335	LEU	0	-0.003	-0.010	64.775	0.000	0.000	0.000	0.000	0.000	0.000
184	D	336	PHE	0	-0.020	-0.015	58.549	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	337	LEU	0	0.000	-0.012	60.726	0.000	0.000	0.000	0.000	0.000	0.000
186	D	338	GLU	-1	-0.860	-0.951	55.547	-0.010	-0.010	0.000	0.000	0.000	0.000
187	D	339	TRP	0	-0.024	-0.012	54.620	0.001	0.001	0.000	0.000	0.000	0.000
188	D	340	THR	0	0.009	0.005	48.572	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	341	GLU	-1	-0.914	-0.966	51.677	-0.014	-0.014	0.000	0.000	0.000	0.000
190	D	342	PRO	0	-0.030	-0.010	47.439	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	343	LYS	1	0.921	0.970	47.760	0.019	0.019	0.000	0.000	0.000	0.000
192	D	344	ASP	-1	-0.815	-0.872	44.487	-0.022	-0.022	0.000	0.000	0.000	0.000
193	D	345	TYR	0	0.072	0.049	43.114	0.000	0.000	0.000	0.000	0.000	0.000
194	D	346	LYS	1	0.948	0.973	41.090	0.032	0.032	0.000	0.000	0.000	0.000
195	D	347	VAL	0	0.037	-0.010	36.755	0.000	0.000	0.000	0.000	0.000	0.000
196	D	348	ALA	0	-0.053	-0.038	37.782	-0.002	-0.002	0.000	0.000	0.000	0.000
197	D	349	PRO	0	0.014	-0.026	33.527	-0.001	-0.001	0.000	0.000	0.000	0.000
198	D	350	HIS	1	0.693	0.846	34.996	0.048	0.048	0.000	0.000	0.000	0.000
199	D	351	MET	0	0.047	0.047	36.477	0.002	0.002	0.000	0.000	0.000	0.000
200	D	352	ASN	0	-0.043	-0.023	33.656	-0.004	-0.004	0.000	0.000	0.000	0.000
201	D	353	VAL	0	0.021	0.019	34.904	0.003	0.003	0.000	0.000	0.000	0.000
202	D	354	ILE	0	-0.015	-0.003	35.041	-0.003	-0.003	0.000	0.000	0.000	0.000
203	D	355	VAL	0	0.001	0.009	36.606	0.000	0.000	0.000	0.000	0.000	0.000
204	D	356	PRO	0	-0.001	0.008	33.904	-0.001	-0.001	0.000	0.000	0.000	0.000
205	D	357	GLU	-1	-0.806	-0.920	34.101	-0.023	-0.023	0.000	0.000	0.000	0.000
206	D	358	GLY	0	-0.010	-0.002	36.035	0.001	0.001	0.000	0.000	0.000	0.000
207	D	359	ALA	0	-0.029	0.000	38.637	0.002	0.002	0.000	0.000	0.000	0.000
208	D	360	LYS	1	0.965	0.978	40.163	0.018	0.018	0.000	0.000	0.000	0.000
209	D	361	VAL	0	-0.004	0.009	42.999	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	362	GLN	0	-0.027	-0.026	45.486	0.002	0.002	0.000	0.000	0.000	0.000
211	D	363	ALA	0	0.084	0.028	48.728	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	364	GLY	0	-0.055	-0.013	50.576	0.000	0.000	0.000	0.000	0.000	0.000
213	D	365	GLU	-1	-0.848	-0.926	43.436	-0.030	-0.030	0.000	0.000	0.000	0.000
214	D	366	LYS	1	0.818	0.889	42.218	0.039	0.039	0.000	0.000	0.000	0.000
215	D	367	ILE	0	0.027	0.019	41.052	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	368	VAL	0	-0.047	-0.035	38.948	-0.003	-0.003	0.000	0.000	0.000	0.000
217	D	369	ALA	0	-0.041	-0.021	39.066	0.002	0.002	0.000	0.000	0.000	0.000
218	D	370	ALA	0	0.015	-0.016	39.707	-0.003	-0.003	0.000	0.000	0.000	0.000
219	D	371	ILE	0	-0.051	-0.027	39.697	0.001	0.001	0.000	0.000	0.000	0.000
220	D	372	ASP	-1	-0.879	-0.942	42.588	-0.037	-0.037	0.000	0.000	0.000	0.000
221	D	373	PRO	0	-0.027	-0.021	45.576	0.000	0.000	0.000	0.000	0.000	0.000
222	D	374	GLU	-1	-0.968	-0.975	47.799	-0.029	-0.029	0.000	0.000	0.000	0.000
223	D	375	GLU	-1	-0.806	-0.864	43.100	-0.041	-0.041	0.000	0.000	0.000	0.000
224	D	376	GLU	-1	-0.850	-0.905	43.372	-0.044	-0.044	0.000	0.000	0.000	0.000
225	D	377	VAL	0	-0.009	0.008	43.550	0.002	0.002	0.000	0.000	0.000	0.000
226	D	378	ILE	0	-0.051	-0.031	44.847	-0.001	-0.001	0.000	0.000	0.000	0.000
227	D	379	ALA	0	0.011	0.019	46.716	0.001	0.001	0.000	0.000	0.000	0.000
228	D	380	GLU	-1	-0.874	-0.955	48.298	-0.019	-0.019	0.000	0.000	0.000	0.000
229	D	381	ALA	0	-0.056	-0.052	50.778	0.001	0.001	0.000	0.000	0.000	0.000
230	D	382	GLU	-1	-0.917	-0.950	49.627	-0.017	-0.017	0.000	0.000	0.000	0.000
231	D	383	GLY	0	0.015	0.001	47.822	0.001	0.001	0.000	0.000	0.000	0.000
232	D	384	VAL	0	-0.052	-0.016	42.282	-0.001	-0.001	0.000	0.000	0.000	0.000
233	D	385	VAL	0	0.013	0.019	38.902	0.001	0.001	0.000	0.000	0.000	0.000
234	D	386	HIS	1	0.814	0.904	38.825	0.022	0.022	0.000	0.000	0.000	0.000
235	D	387	LEU	0	0.011	0.011	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	388	HIS	0	-0.029	-0.030	36.387	0.003	0.003	0.000	0.000	0.000	0.000
237	D	389	GLU	-1	-0.867	-0.949	35.003	-0.032	-0.032	0.000	0.000	0.000	0.000
238	D	390	PRO	0	-0.005	0.027	29.933	-0.003	-0.003	0.000	0.000	0.000	0.000
239	D	391	ALA	0	-0.018	-0.019	29.501	0.002	0.002	0.000	0.000	0.000	0.000
240	D	392	SER	0	-0.059	-0.033	25.303	-0.006	-0.006	0.000	0.000	0.000	0.000
241	D	393	ILE	0	0.078	0.044	24.763	-0.001	-0.001	0.000	0.000	0.000	0.000
242	D	394	LEU	0	-0.062	-0.026	18.504	-0.004	-0.004	0.000	0.000	0.000	0.000
243	D	395	VAL	0	0.053	0.023	20.665	0.004	0.004	0.000	0.000	0.000	0.000
244	D	396	VAL	0	-0.029	-0.033	17.271	-0.017	-0.017	0.000	0.000	0.000	0.000
245	D	397	LYN	0	-0.028	0.056	12.936	0.003	0.003	0.000	0.000	0.000	0.000
246	D	398	ALA	0	-0.005	-0.028	17.765	-0.009	-0.009	0.000	0.000	0.000	0.000
247	D	399	ARG	1	0.974	1.026	20.382	-0.016	-0.016	0.000	0.000	0.000	0.000
248	D	400	VAL	0	-0.018	-0.018	23.902	-0.008	-0.008	0.000	0.000	0.000	0.000
249	D	401	TYR	0	0.005	-0.007	24.671	0.005	0.005	0.000	0.000	0.000	0.000
250	D	402	PRO	0	0.030	-0.005	29.332	-0.003	-0.003	0.000	0.000	0.000	0.000
251	D	403	PHE	0	-0.052	-0.020	30.733	0.002	0.002	0.000	0.000	0.000	0.000
252	D	404	GLU	-1	-1.018	-1.021	34.516	-0.015	-0.015	0.000	0.000	0.000	0.000
253	D	405	ASP	-1	-0.973	-0.992	37.426	-0.018	-0.018	0.000	0.000	0.000	0.000
254	D	406	ASP	-1	-0.948	-0.997	35.921	-0.018	-0.018	0.000	0.000	0.000	0.000
255	D	407	VAL	0	0.018	0.015	29.397	0.001	0.001	0.000	0.000	0.000	0.000
256	D	408	GLU	-1	-0.978	-1.004	31.625	-0.013	-0.013	0.000	0.000	0.000	0.000
257	D	409	VAL	0	-0.021	-0.016	25.124	0.001	0.001	0.000	0.000	0.000	0.000
258	D	410	THR	0	-0.007	0.004	25.136	-0.002	-0.002	0.000	0.000	0.000	0.000
259	D	411	THR	0	-0.027	-0.009	21.726	0.001	0.001	0.000	0.000	0.000	0.000
260	D	412	GLY	0	-0.052	-0.020	19.291	-0.006	-0.006	0.000	0.000	0.000	0.000
261	D	413	ASP	-1	-0.890	-0.938	18.975	-0.044	-0.044	0.000	0.000	0.000	0.000
262	D	414	ARG	1	0.862	0.928	13.321	0.036	0.036	0.000	0.000	0.000	0.000
263	D	415	VAL	0	0.022	0.020	19.527	0.002	0.002	0.000	0.000	0.000	0.000
264	D	416	ALA	0	0.004	-0.009	20.417	0.006	0.006	0.000	0.000	0.000	0.000
265	D	417	PRO	0	-0.042	-0.022	22.165	-0.004	-0.004	0.000	0.000	0.000	0.000
266	D	418	GLY	0	-0.018	-0.003	25.289	0.003	0.003	0.000	0.000	0.000	0.000
267	D	419	ASP	-1	-0.879	-0.946	24.852	0.002	0.002	0.000	0.000	0.000	0.000
268	D	420	VAL	0	0.016	0.016	27.704	0.000	0.000	0.000	0.000	0.000	0.000
269	D	421	LEU	0	-0.050	-0.037	25.688	-0.002	-0.002	0.000	0.000	0.000	0.000
270	D	422	ALA	0	0.020	0.021	29.512	-0.004	-0.004	0.000	0.000	0.000	0.000
271	D	423	ASP	-1	-0.657	-0.773	32.983	-0.011	-0.011	0.000	0.000	0.000	0.000
272	D	424	GLY	0	0.099	0.048	36.518	0.003	0.003	0.000	0.000	0.000	0.000
273	D	425	GLY	0	-0.026	-0.046	34.362	0.000	0.000	0.000	0.000	0.000	0.000
274	D	426	LYS	1	0.719	0.876	34.943	0.012	0.012	0.000	0.000	0.000	0.000
275	D	427	VAL	0	-0.011	0.006	30.373	0.003	0.003	0.000	0.000	0.000	0.000
276	D	428	LYS	1	0.917	0.955	29.025	-0.010	-0.010	0.000	0.000	0.000	0.000
277	D	429	SER	0	0.048	0.026	23.448	0.000	0.000	0.000	0.000	0.000	0.000
278	D	430	GLU	-1	-0.939	-0.984	25.311	0.017	0.017	0.000	0.000	0.000	0.000
279	D	431	ILE	0	-0.022	-0.001	19.648	0.008	0.008	0.000	0.000	0.000	0.000
280	D	432	TYR	0	0.003	0.002	17.864	-0.004	-0.004	0.000	0.000	0.000	0.000
281	D	433	GLY	0	-0.022	-0.036	16.421	0.001	0.001	0.000	0.000	0.000	0.000
282	D	434	ARG	1	0.767	0.892	13.643	0.118	0.118	0.000	0.000	0.000	0.000
283	D	435	VAL	0	0.108	0.064	17.840	0.005	0.005	0.000	0.000	0.000	0.000
284	D	436	GLU	-1	-0.876	-0.958	19.141	-0.111	-0.111	0.000	0.000	0.000	0.000
285	D	437	VAL	0	0.022	-0.004	22.910	0.005	0.005	0.000	0.000	0.000	0.000
286	D	438	ASP	-1	-0.835	-0.910	26.641	-0.058	-0.058	0.000	0.000	0.000	0.000
287	D	439	LEU	0	0.035	0.008	28.065	0.005	0.005	0.000	0.000	0.000	0.000
288	D	440	VAL	0	-0.063	-0.025	30.619	0.001	0.001	0.000	0.000	0.000	0.000
289	D	441	ARG	1	0.858	0.914	26.915	0.054	0.054	0.000	0.000	0.000	0.000
290	D	442	ASN	0	-0.056	0.000	32.615	0.001	0.001	0.000	0.000	0.000	0.000
291	D	443	VAL	0	-0.006	0.010	28.344	0.004	0.004	0.000	0.000	0.000	0.000
292	D	444	VAL	0	0.025	0.015	25.820	-0.006	-0.006	0.000	0.000	0.000	0.000
293	D	445	ARG	1	0.856	0.950	21.889	0.067	0.067	0.000	0.000	0.000	0.000
294	D	446	VAL	0	0.003	-0.006	20.331	-0.006	-0.006	0.000	0.000	0.000	0.000
295	D	447	VAL	0	-0.039	-0.028	15.590	0.004	0.004	0.000	0.000	0.000	0.000
296	D	448	GLU	-1	-0.921	-0.959	16.540	0.033	0.033	0.000	0.000	0.000	0.000
297	D	449	SER	0	-0.015	-0.011	13.673	-0.022	-0.022	0.000	0.000	0.000	0.000
298	D	450	TYR	0	-0.031	-0.004	10.193	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:153:LEU)