FMO DATABASE

FMODB ID: J38K9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3726503.748431
FMO2-HF: Nuclear repulsion	3611591.37984
FMO2-HF: Total energy	-114912.368592
FMO2-MP2: Total energy	-115253.484361

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.
-9.893	-2.472	2.514	-3.173	-6.761	-0.012

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 : -0.009 / q_NPA : 0.000

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	-0.857	-0.922	3.154	-3.946	-0.907	0.165	-1.491	-1.713	-0.001
4	D	156	GLU	-1	-0.805	-0.919	4.899	-0.938	-0.764	-0.001	-0.005	-0.168	0.000
5	D	157	GLU	-1	-0.814	-0.884	2.500	-5.534	-3.658	0.547	-0.993	-1.430	-0.007
6	D	158	TYR	0	-0.007	0.004	2.453	-1.546	0.704	1.716	-1.003	-2.963	-0.004
7	D	159	ARG	1	0.759	0.859	3.199	2.062	1.877	0.075	0.366	-0.256	0.000
8	D	160	GLU	-1	-0.886	-0.943	6.690	-0.301	-0.301	0.000	0.000	0.000	0.000
9	D	161	LEU	0	-0.008	-0.008	3.469	-0.039	0.228	0.012	-0.047	-0.231	0.000
10	D	162	ARG	1	0.831	0.931	6.659	0.169	0.169	0.000	0.000	0.000	0.000
11	D	163	TYR	0	-0.024	-0.038	8.286	0.092	0.092	0.000	0.000	0.000	0.000
12	D	164	GLY	0	0.085	0.053	10.150	0.035	0.035	0.000	0.000	0.000	0.000
13	D	165	LYS	1	0.811	0.898	11.869	0.289	0.289	0.000	0.000	0.000	0.000
14	D	166	GLN	0	0.014	-0.003	12.643	0.037	0.037	0.000	0.000	0.000	0.000
15	D	167	GLU	-1	-0.768	-0.832	14.814	-0.370	-0.370	0.000	0.000	0.000	0.000
16	D	168	THR	0	-0.041	-0.013	17.545	0.032	0.032	0.000	0.000	0.000	0.000
17	D	169	TYR	0	0.000	-0.017	19.815	-0.009	-0.009	0.000	0.000	0.000	0.000
18	D	170	PRO	0	-0.018	-0.021	23.309	0.016	0.016	0.000	0.000	0.000	0.000
19	D	171	LEU	0	0.032	0.033	26.451	0.005	0.005	0.000	0.000	0.000	0.000
20	D	172	PRO	0	-0.039	-0.013	30.137	-0.003	-0.003	0.000	0.000	0.000	0.000
21	D	173	ALA	0	0.012	-0.016	33.064	0.006	0.006	0.000	0.000	0.000	0.000
22	D	174	GLY	0	-0.014	0.001	35.652	0.003	0.003	0.000	0.000	0.000	0.000
23	D	175	VAL	0	-0.039	-0.009	34.575	0.007	0.007	0.000	0.000	0.000	0.000
24	D	176	ASP	-1	-0.750	-0.871	35.108	-0.095	-0.095	0.000	0.000	0.000	0.000
25	D	177	ALA	0	-0.037	-0.017	31.914	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	178	LEU	0	-0.069	-0.039	32.623	0.006	0.006	0.000	0.000	0.000	0.000
27	D	179	VAL	0	0.009	0.027	28.524	0.004	0.004	0.000	0.000	0.000	0.000
28	D	180	LYS	1	0.806	0.903	31.903	0.070	0.070	0.000	0.000	0.000	0.000
29	D	181	ASP	-1	-0.797	-0.924	29.011	-0.110	-0.110	0.000	0.000	0.000	0.000
30	D	182	GLY	0	0.026	0.020	27.698	-0.007	-0.007	0.000	0.000	0.000	0.000
31	D	183	GLU	-1	-0.876	-0.912	28.741	-0.066	-0.066	0.000	0.000	0.000	0.000
32	D	184	GLU	-1	-0.802	-0.907	25.358	-0.063	-0.063	0.000	0.000	0.000	0.000
33	D	185	VAL	0	-0.045	-0.024	24.805	0.001	0.001	0.000	0.000	0.000	0.000
34	D	186	VAL	0	0.006	0.005	24.687	0.001	0.001	0.000	0.000	0.000	0.000
35	D	187	LYS	1	0.880	0.939	19.420	0.092	0.092	0.000	0.000	0.000	0.000
36	D	188	GLY	0	-0.027	-0.023	23.984	0.012	0.012	0.000	0.000	0.000	0.000
37	D	189	GLN	0	0.021	0.023	26.608	0.005	0.005	0.000	0.000	0.000	0.000
38	D	190	GLU	-1	-0.924	-0.979	27.611	-0.104	-0.104	0.000	0.000	0.000	0.000
39	D	191	LEU	0	0.001	-0.004	24.422	0.004	0.004	0.000	0.000	0.000	0.000
40	D	192	ALA	0	0.030	0.007	29.150	0.004	0.004	0.000	0.000	0.000	0.000
41	D	193	PRO	0	0.042	0.029	31.698	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	194	GLY	0	-0.044	-0.013	32.087	0.003	0.003	0.000	0.000	0.000	0.000
43	D	195	VAL	0	-0.082	-0.038	26.199	-0.013	-0.013	0.000	0.000	0.000	0.000
44	D	196	VAL	0	0.026	0.020	25.765	0.009	0.009	0.000	0.000	0.000	0.000
45	D	197	SER	0	0.016	0.009	22.631	-0.029	-0.029	0.000	0.000	0.000	0.000
46	D	198	ARG	1	0.863	0.900	18.739	0.303	0.303	0.000	0.000	0.000	0.000
47	D	199	MET	0	-0.074	-0.033	16.657	-0.017	-0.017	0.000	0.000	0.000	0.000
48	D	200	ASP	-1	-0.793	-0.886	20.024	-0.075	-0.075	0.000	0.000	0.000	0.000
49	D	201	GLY	0	-0.022	-0.016	19.904	-0.013	-0.013	0.000	0.000	0.000	0.000
50	D	202	VAL	0	0.032	0.040	21.559	0.003	0.003	0.000	0.000	0.000	0.000
51	D	203	ALA	0	-0.017	-0.009	22.413	-0.022	-0.022	0.000	0.000	0.000	0.000
52	D	204	LEU	0	-0.004	0.004	21.660	0.009	0.009	0.000	0.000	0.000	0.000
53	D	205	TYR	0	-0.046	-0.052	25.325	-0.015	-0.015	0.000	0.000	0.000	0.000
54	D	206	ARG	1	0.874	0.927	19.980	0.260	0.260	0.000	0.000	0.000	0.000
55	D	207	PHE	0	-0.005	-0.030	25.736	0.000	0.000	0.000	0.000	0.000	0.000
56	D	208	PRO	0	0.043	0.031	30.674	-0.003	-0.003	0.000	0.000	0.000	0.000
57	D	209	ARG	1	0.923	0.968	32.350	0.144	0.144	0.000	0.000	0.000	0.000
58	D	210	ARG	1	0.736	0.848	36.312	0.085	0.085	0.000	0.000	0.000	0.000
59	D	211	VAL	0	0.038	0.021	37.481	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	212	ARG	1	0.819	0.892	39.752	0.062	0.062	0.000	0.000	0.000	0.000
61	D	213	VAL	0	0.002	-0.003	41.836	-0.001	-0.001	0.000	0.000	0.000	0.000
62	D	214	ASP	-1	-0.790	-0.907	44.537	-0.050	-0.050	0.000	0.000	0.000	0.000
63	D	215	TYR	0	-0.012	-0.016	46.409	0.002	0.002	0.000	0.000	0.000	0.000
64	D	216	LEU	0	-0.032	-0.011	48.352	0.001	0.001	0.000	0.000	0.000	0.000
65	D	217	ARG	1	0.741	0.865	51.652	0.038	0.038	0.000	0.000	0.000	0.000
66	D	218	LYS	1	0.872	0.930	52.946	0.027	0.027	0.000	0.000	0.000	0.000
67	D	219	GLU	-1	-0.784	-0.840	58.187	-0.024	-0.024	0.000	0.000	0.000	0.000
68	D	220	ARG	1	0.811	0.901	61.986	0.018	0.018	0.000	0.000	0.000	0.000
69	D	221	ALA	0	-0.016	-0.001	65.132	0.000	0.000	0.000	0.000	0.000	0.000
70	D	222	ALA	0	-0.006	-0.001	67.549	0.000	0.000	0.000	0.000	0.000	0.000
71	D	223	LEU	0	-0.024	-0.012	68.611	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	224	ARG	1	0.845	0.918	71.584	0.015	0.015	0.000	0.000	0.000	0.000
73	D	225	ILE	0	-0.016	0.001	71.541	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	226	PRO	0	0.063	0.023	75.566	0.000	0.000	0.000	0.000	0.000	0.000
75	D	227	LEU	0	0.045	0.022	76.419	0.000	0.000	0.000	0.000	0.000	0.000
76	D	228	SER	0	-0.060	-0.047	76.474	0.000	0.000	0.000	0.000	0.000	0.000
77	D	229	ALA	0	-0.007	0.010	74.496	0.000	0.000	0.000	0.000	0.000	0.000
78	D	230	TRP	0	0.050	0.021	68.886	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	231	VAL	0	-0.041	-0.019	66.885	0.001	0.001	0.000	0.000	0.000	0.000
80	D	232	GLU	-1	-0.924	-0.936	67.852	-0.011	-0.011	0.000	0.000	0.000	0.000
81	D	233	LYS	1	0.783	0.885	61.033	0.016	0.016	0.000	0.000	0.000	0.000
82	D	234	GLU	-1	-0.879	-0.933	63.970	-0.011	-0.011	0.000	0.000	0.000	0.000
83	D	235	ALA	0	-0.041	-0.036	59.789	-0.001	-0.001	0.000	0.000	0.000	0.000
84	D	236	TYR	0	-0.053	-0.044	60.582	0.000	0.000	0.000	0.000	0.000	0.000
85	D	237	ARG	1	0.868	0.912	55.077	0.017	0.017	0.000	0.000	0.000	0.000
86	D	238	PRO	0	0.070	0.031	53.124	0.000	0.000	0.000	0.000	0.000	0.000
87	D	239	GLY	0	-0.040	-0.012	56.165	0.000	0.000	0.000	0.000	0.000	0.000
88	D	240	GLU	-1	-0.843	-0.892	58.062	-0.017	-0.017	0.000	0.000	0.000	0.000
89	D	241	VAL	0	-0.031	-0.022	60.383	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	242	LEU	0	0.016	0.015	64.199	0.000	0.000	0.000	0.000	0.000	0.000
91	D	243	ALA	0	0.034	0.008	66.460	0.001	0.001	0.000	0.000	0.000	0.000
92	D	244	GLU	-1	-0.987	-1.005	69.125	-0.016	-0.016	0.000	0.000	0.000	0.000
93	D	245	LEU	0	-0.034	-0.002	71.604	0.001	0.001	0.000	0.000	0.000	0.000
94	D	246	SER	0	-0.023	-0.037	74.478	0.000	0.000	0.000	0.000	0.000	0.000
95	D	247	GLU	-1	-0.940	-0.941	77.182	-0.014	-0.014	0.000	0.000	0.000	0.000
96	D	248	PRO	0	-0.067	-0.052	76.950	0.000	0.000	0.000	0.000	0.000	0.000
97	D	249	TYR	0	-0.024	-0.018	75.311	0.001	0.001	0.000	0.000	0.000	0.000
98	D	250	LEU	0	-0.019	-0.017	76.363	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	251	PHE	0	0.063	0.037	72.832	0.001	0.001	0.000	0.000	0.000	0.000
100	D	252	ARG	1	0.869	0.916	76.431	0.015	0.015	0.000	0.000	0.000	0.000
101	D	253	ALA	0	0.030	0.031	77.352	0.000	0.000	0.000	0.000	0.000	0.000
102	D	254	GLU	-1	-0.846	-0.930	77.283	-0.015	-0.015	0.000	0.000	0.000	0.000
103	D	255	GLU	-1	-0.865	-0.938	77.624	-0.016	-0.016	0.000	0.000	0.000	0.000
104	D	256	SER	0	-0.089	-0.042	79.641	0.000	0.000	0.000	0.000	0.000	0.000
105	D	257	GLY	0	0.045	0.026	77.918	0.000	0.000	0.000	0.000	0.000	0.000
106	D	258	VAL	0	-0.043	-0.017	74.070	0.000	0.000	0.000	0.000	0.000	0.000
107	D	259	VAL	0	-0.014	-0.006	72.350	0.000	0.000	0.000	0.000	0.000	0.000
108	D	260	GLU	-1	-0.823	-0.877	67.159	-0.028	-0.028	0.000	0.000	0.000	0.000
109	D	261	LEU	0	-0.051	-0.025	66.425	0.001	0.001	0.000	0.000	0.000	0.000
110	D	262	LYS	1	0.866	0.916	57.673	0.033	0.033	0.000	0.000	0.000	0.000
111	D	263	ASP	-1	-0.853	-0.922	60.734	-0.031	-0.031	0.000	0.000	0.000	0.000
112	D	264	LEU	0	-0.024	-0.025	58.312	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	265	ALA	0	-0.020	-0.015	55.959	0.001	0.001	0.000	0.000	0.000	0.000
114	D	266	GLU	-1	-0.818	-0.884	57.719	-0.032	-0.032	0.000	0.000	0.000	0.000
115	D	267	GLY	0	0.014	-0.003	60.711	0.001	0.001	0.000	0.000	0.000	0.000
116	D	268	HIS	0	-0.037	-0.028	62.384	0.000	0.000	0.000	0.000	0.000	0.000
117	D	269	LEU	0	-0.027	-0.007	62.533	0.001	0.001	0.000	0.000	0.000	0.000
118	D	270	ILE	0	0.016	0.006	65.653	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	271	TYR	0	-0.061	-0.052	63.928	0.000	0.000	0.000	0.000	0.000	0.000
120	D	272	LEU	0	-0.012	-0.004	69.954	0.000	0.000	0.000	0.000	0.000	0.000
121	D	273	ARG	1	0.782	0.852	68.145	0.025	0.025	0.000	0.000	0.000	0.000
122	D	274	GLN	0	-0.024	-0.010	74.427	0.000	0.000	0.000	0.000	0.000	0.000
123	D	275	GLU	-1	-0.908	-0.959	76.944	-0.019	-0.019	0.000	0.000	0.000	0.000
124	D	276	GLU	-1	-0.981	-1.003	73.094	-0.022	-0.022	0.000	0.000	0.000	0.000
125	D	277	GLU	-1	-0.973	-0.971	72.488	-0.019	-0.019	0.000	0.000	0.000	0.000
126	D	278	VAL	0	-0.076	-0.047	68.830	0.000	0.000	0.000	0.000	0.000	0.000
127	D	279	VAL	0	0.034	0.026	72.085	0.000	0.000	0.000	0.000	0.000	0.000
128	D	280	ALA	0	-0.007	0.006	73.216	0.001	0.001	0.000	0.000	0.000	0.000
129	D	281	ARG	1	0.900	0.926	64.982	0.022	0.022	0.000	0.000	0.000	0.000
130	D	282	TYR	0	0.028	0.022	69.422	0.001	0.001	0.000	0.000	0.000	0.000
131	D	283	PHE	0	0.027	-0.005	62.831	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	284	LEU	0	0.027	0.013	66.687	0.001	0.001	0.000	0.000	0.000	0.000
133	D	285	PRO	0	-0.024	0.007	64.706	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	286	ALA	0	0.045	0.019	62.252	0.000	0.000	0.000	0.000	0.000	0.000
135	D	287	GLY	0	-0.017	-0.015	64.400	0.001	0.001	0.000	0.000	0.000	0.000
136	D	288	MET	0	-0.068	-0.031	67.623	0.001	0.001	0.000	0.000	0.000	0.000
137	D	289	THR	0	-0.009	0.008	68.503	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	290	PRO	0	0.045	0.010	68.274	0.001	0.001	0.000	0.000	0.000	0.000
139	D	291	LEU	0	-0.109	-0.063	71.245	0.000	0.000	0.000	0.000	0.000	0.000
140	D	292	VAL	0	-0.009	0.023	72.987	0.000	0.000	0.000	0.000	0.000	0.000
141	D	293	VAL	0	-0.052	-0.040	71.012	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	294	GLU	-1	-0.839	-0.930	67.172	-0.028	-0.028	0.000	0.000	0.000	0.000
143	D	295	GLY	0	-0.025	-0.004	70.803	0.000	0.000	0.000	0.000	0.000	0.000
144	D	296	GLU	-1	-0.911	-0.948	73.617	-0.022	-0.022	0.000	0.000	0.000	0.000
145	D	297	ILE	0	-0.040	-0.022	76.413	0.000	0.000	0.000	0.000	0.000	0.000
146	D	298	VAL	0	-0.023	-0.006	77.037	0.000	0.000	0.000	0.000	0.000	0.000
147	D	299	GLU	-1	-0.933	-0.975	79.834	-0.016	-0.016	0.000	0.000	0.000	0.000
148	D	300	VAL	0	0.029	0.011	81.957	0.000	0.000	0.000	0.000	0.000	0.000
149	D	301	GLY	0	-0.003	0.002	82.063	0.000	0.000	0.000	0.000	0.000	0.000
150	D	302	GLN	0	0.012	0.018	79.902	0.000	0.000	0.000	0.000	0.000	0.000
151	D	303	PRO	0	-0.053	-0.035	78.588	0.000	0.000	0.000	0.000	0.000	0.000
152	D	304	LEU	0	0.042	0.029	73.880	0.000	0.000	0.000	0.000	0.000	0.000
153	D	305	ALA	0	-0.003	-0.010	71.916	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	306	GLU	-1	-0.844	-0.896	73.302	-0.019	-0.019	0.000	0.000	0.000	0.000
155	D	307	GLY	0	0.059	0.041	72.292	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	308	LYS	1	0.760	0.842	72.340	0.021	0.021	0.000	0.000	0.000	0.000
157	D	309	GLY	0	0.060	0.032	71.351	0.000	0.000	0.000	0.000	0.000	0.000
158	D	310	LEU	0	-0.053	-0.015	65.160	0.000	0.000	0.000	0.000	0.000	0.000
159	D	311	LEU	0	0.008	0.019	67.162	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	312	ARG	1	0.867	0.912	60.721	0.022	0.022	0.000	0.000	0.000	0.000
161	D	313	LEU	0	0.044	0.030	59.286	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	314	PRO	0	0.010	0.008	58.328	0.000	0.000	0.000	0.000	0.000	0.000
163	D	315	ARG	1	0.827	0.873	53.832	0.033	0.033	0.000	0.000	0.000	0.000
164	D	316	HIS	0	-0.047	-0.011	52.529	0.000	0.000	0.000	0.000	0.000	0.000
165	D	317	MET	0	-0.030	0.007	53.739	0.000	0.000	0.000	0.000	0.000	0.000
166	D	318	THR	0	-0.018	-0.013	54.527	0.001	0.001	0.000	0.000	0.000	0.000
167	D	319	ALA	0	0.013	0.003	57.042	0.000	0.000	0.000	0.000	0.000	0.000
168	D	320	LYS	1	0.812	0.908	57.266	0.020	0.020	0.000	0.000	0.000	0.000
169	D	321	GLU	-1	-0.792	-0.889	60.919	-0.018	-0.018	0.000	0.000	0.000	0.000
170	D	322	VAL	0	-0.015	0.005	64.302	0.000	0.000	0.000	0.000	0.000	0.000
171	D	323	GLU	-1	-0.901	-0.939	66.832	-0.012	-0.012	0.000	0.000	0.000	0.000
172	D	324	ALA	0	-0.027	-0.013	69.965	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	325	GLU	-1	-0.942	-0.968	72.606	-0.012	-0.012	0.000	0.000	0.000	0.000
174	D	326	GLU	-1	-0.954	-0.984	76.434	-0.010	-0.010	0.000	0.000	0.000	0.000
175	D	327	GLU	-1	-0.882	-0.936	79.083	-0.012	-0.012	0.000	0.000	0.000	0.000
176	D	328	GLY	0	-0.039	-0.024	82.122	0.000	0.000	0.000	0.000	0.000	0.000
177	D	329	ASP	-1	-0.956	-0.968	82.546	-0.012	-0.012	0.000	0.000	0.000	0.000
178	D	330	SER	0	-0.025	0.004	79.195	0.000	0.000	0.000	0.000	0.000	0.000
179	D	331	VAL	0	0.024	0.008	74.174	0.001	0.001	0.000	0.000	0.000	0.000
180	D	332	HIS	0	0.003	0.006	74.927	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	333	LEU	0	0.006	0.003	69.634	0.000	0.000	0.000	0.000	0.000	0.000
182	D	334	THR	0	-0.028	-0.027	69.519	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	335	LEU	0	0.018	0.011	64.384	0.000	0.000	0.000	0.000	0.000	0.000
184	D	336	PHE	0	-0.009	0.003	58.179	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	337	LEU	0	-0.005	-0.011	60.323	0.000	0.000	0.000	0.000	0.000	0.000
186	D	338	GLU	-1	-0.835	-0.938	54.969	-0.025	-0.025	0.000	0.000	0.000	0.000
187	D	339	TRP	0	-0.028	-0.020	54.074	0.000	0.000	0.000	0.000	0.000	0.000
188	D	340	THR	0	0.016	0.011	47.843	0.000	0.000	0.000	0.000	0.000	0.000
189	D	341	GLU	-1	-0.782	-0.872	51.155	-0.037	-0.037	0.000	0.000	0.000	0.000
190	D	342	PRO	0	-0.032	-0.007	46.971	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	343	LYS	1	0.859	0.928	47.296	0.046	0.046	0.000	0.000	0.000	0.000
192	D	344	ASP	-1	-0.795	-0.871	43.658	-0.067	-0.067	0.000	0.000	0.000	0.000
193	D	345	TYR	0	0.070	0.047	43.047	0.001	0.001	0.000	0.000	0.000	0.000
194	D	346	LYS	1	0.829	0.901	39.787	0.090	0.090	0.000	0.000	0.000	0.000
195	D	347	VAL	0	0.020	0.014	36.767	0.002	0.002	0.000	0.000	0.000	0.000
196	D	348	ALA	0	-0.010	-0.021	37.534	-0.006	-0.006	0.000	0.000	0.000	0.000
197	D	349	PRO	0	-0.001	-0.031	32.803	0.002	0.002	0.000	0.000	0.000	0.000
198	D	350	HIS	1	0.702	0.853	34.448	0.093	0.093	0.000	0.000	0.000	0.000
199	D	351	MET	0	0.044	0.053	36.130	0.004	0.004	0.000	0.000	0.000	0.000
200	D	352	ASN	0	-0.024	-0.010	33.333	-0.012	-0.012	0.000	0.000	0.000	0.000
201	D	353	VAL	0	0.012	0.003	34.512	0.006	0.006	0.000	0.000	0.000	0.000
202	D	354	ILE	0	-0.040	-0.014	34.745	-0.003	-0.003	0.000	0.000	0.000	0.000
203	D	355	VAL	0	0.010	0.017	36.301	0.002	0.002	0.000	0.000	0.000	0.000
204	D	356	PRO	0	0.024	0.012	33.269	-0.005	-0.005	0.000	0.000	0.000	0.000
205	D	357	GLU	-1	-0.749	-0.872	33.700	-0.067	-0.067	0.000	0.000	0.000	0.000
206	D	358	GLY	0	-0.020	-0.002	35.597	0.002	0.002	0.000	0.000	0.000	0.000
207	D	359	ALA	0	-0.006	0.010	37.970	0.005	0.005	0.000	0.000	0.000	0.000
208	D	360	LYS	1	0.948	0.964	39.551	0.030	0.030	0.000	0.000	0.000	0.000
209	D	361	VAL	0	0.003	0.009	42.586	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	362	GLN	0	-0.019	-0.034	45.087	0.002	0.002	0.000	0.000	0.000	0.000
211	D	363	ALA	0	0.025	0.008	48.499	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	364	GLY	0	-0.017	-0.006	50.403	0.001	0.001	0.000	0.000	0.000	0.000
213	D	365	GLU	-1	-0.885	-0.931	43.476	-0.045	-0.045	0.000	0.000	0.000	0.000
214	D	366	LYS	1	0.830	0.889	42.354	0.057	0.057	0.000	0.000	0.000	0.000
215	D	367	ILE	0	0.032	0.021	40.596	-0.002	-0.002	0.000	0.000	0.000	0.000
216	D	368	VAL	0	-0.037	-0.032	38.299	-0.005	-0.005	0.000	0.000	0.000	0.000
217	D	369	ALA	0	0.030	0.029	39.127	0.004	0.004	0.000	0.000	0.000	0.000
218	D	370	ALA	0	0.005	-0.005	39.462	-0.007	-0.007	0.000	0.000	0.000	0.000
219	D	371	ILE	0	-0.048	-0.029	39.935	0.002	0.002	0.000	0.000	0.000	0.000
220	D	372	ASP	-1	-0.878	-0.942	42.634	-0.062	-0.062	0.000	0.000	0.000	0.000
221	D	373	PRO	0	-0.002	-0.010	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
222	D	374	GLU	-1	-0.935	-0.958	48.079	-0.053	-0.053	0.000	0.000	0.000	0.000
223	D	375	GLU	-1	-0.874	-0.924	42.896	-0.085	-0.085	0.000	0.000	0.000	0.000
224	D	376	GLU	-1	-0.891	-0.931	43.552	-0.066	-0.066	0.000	0.000	0.000	0.000
225	D	377	VAL	0	-0.029	-0.011	42.964	0.002	0.002	0.000	0.000	0.000	0.000
226	D	378	ILE	0	-0.024	-0.024	44.364	0.000	0.000	0.000	0.000	0.000	0.000
227	D	379	ALA	0	0.001	0.014	46.633	0.000	0.000	0.000	0.000	0.000	0.000
228	D	380	GLU	-1	-0.806	-0.892	48.165	-0.043	-0.043	0.000	0.000	0.000	0.000
229	D	381	ALA	0	-0.039	-0.030	50.513	0.002	0.002	0.000	0.000	0.000	0.000
230	D	382	GLU	-1	-0.818	-0.907	49.552	-0.031	-0.031	0.000	0.000	0.000	0.000
231	D	383	GLY	0	0.013	0.001	47.307	0.000	0.000	0.000	0.000	0.000	0.000
232	D	384	VAL	0	-0.052	-0.011	41.591	0.001	0.001	0.000	0.000	0.000	0.000
233	D	385	VAL	0	0.019	0.022	38.423	-0.002	-0.002	0.000	0.000	0.000	0.000
234	D	386	HIS	1	0.754	0.857	38.119	0.057	0.057	0.000	0.000	0.000	0.000
235	D	387	LEU	0	0.011	0.011	32.720	-0.003	-0.003	0.000	0.000	0.000	0.000
236	D	388	HIS	0	0.005	-0.026	35.608	0.006	0.006	0.000	0.000	0.000	0.000
237	D	389	GLU	-1	-0.794	-0.884	34.854	-0.099	-0.099	0.000	0.000	0.000	0.000
238	D	390	PRO	0	-0.002	0.021	29.428	-0.003	-0.003	0.000	0.000	0.000	0.000
239	D	391	ALA	0	-0.034	-0.023	29.189	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	392	SER	0	-0.045	-0.023	24.846	-0.020	-0.020	0.000	0.000	0.000	0.000
241	D	393	ILE	0	0.045	0.037	24.697	0.009	0.009	0.000	0.000	0.000	0.000
242	D	394	LEU	0	-0.068	-0.032	18.296	-0.028	-0.028	0.000	0.000	0.000	0.000
243	D	395	VAL	0	0.044	0.018	20.352	0.019	0.019	0.000	0.000	0.000	0.000
244	D	396	VAL	0	0.002	-0.008	16.463	-0.040	-0.040	0.000	0.000	0.000	0.000
245	D	397	LYN	0	-0.046	0.004	12.987	0.003	0.003	0.000	0.000	0.000	0.000
246	D	398	ALA	0	-0.032	-0.032	17.184	0.009	0.009	0.000	0.000	0.000	0.000
247	D	399	ARG	1	0.834	0.921	19.927	-0.007	-0.007	0.000	0.000	0.000	0.000
248	D	400	VAL	0	-0.013	-0.016	23.537	-0.002	-0.002	0.000	0.000	0.000	0.000
249	D	401	TYR	0	-0.027	-0.032	24.470	0.007	0.007	0.000	0.000	0.000	0.000
250	D	402	PRO	0	-0.008	-0.007	28.996	0.000	0.000	0.000	0.000	0.000	0.000
251	D	403	PHE	0	-0.018	-0.008	30.449	0.005	0.005	0.000	0.000	0.000	0.000
252	D	404	GLU	-1	-0.917	-0.960	34.520	-0.017	-0.017	0.000	0.000	0.000	0.000
253	D	405	ASP	-1	-0.944	-0.985	37.580	-0.011	-0.011	0.000	0.000	0.000	0.000
254	D	406	ASP	-1	-0.933	-0.954	36.039	0.004	0.004	0.000	0.000	0.000	0.000
255	D	407	VAL	0	-0.008	-0.016	29.522	0.000	0.000	0.000	0.000	0.000	0.000
256	D	408	GLU	-1	-0.960	-0.982	31.314	0.027	0.027	0.000	0.000	0.000	0.000
257	D	409	VAL	0	-0.045	-0.019	24.829	0.007	0.007	0.000	0.000	0.000	0.000
258	D	410	THR	0	-0.011	-0.022	24.788	-0.010	-0.010	0.000	0.000	0.000	0.000
259	D	411	THR	0	-0.019	-0.024	22.052	0.003	0.003	0.000	0.000	0.000	0.000
260	D	412	GLY	0	-0.055	-0.022	19.253	-0.003	-0.003	0.000	0.000	0.000	0.000
261	D	413	ASP	-1	-0.837	-0.890	18.948	0.053	0.053	0.000	0.000	0.000	0.000
262	D	414	ARG	1	0.825	0.888	11.797	-0.113	-0.113	0.000	0.000	0.000	0.000
263	D	415	VAL	0	0.025	0.024	19.243	0.002	0.002	0.000	0.000	0.000	0.000
264	D	416	ALA	0	-0.025	-0.020	19.887	0.016	0.016	0.000	0.000	0.000	0.000
265	D	417	PRO	0	-0.035	-0.027	21.555	-0.013	-0.013	0.000	0.000	0.000	0.000
266	D	418	GLY	0	-0.025	-0.008	24.678	0.007	0.007	0.000	0.000	0.000	0.000
267	D	419	ASP	-1	-0.845	-0.901	24.238	0.078	0.078	0.000	0.000	0.000	0.000
268	D	420	VAL	0	-0.008	-0.006	27.397	-0.006	-0.006	0.000	0.000	0.000	0.000
269	D	421	LEU	0	-0.044	-0.024	25.297	0.002	0.002	0.000	0.000	0.000	0.000
270	D	422	ALA	0	0.034	0.012	29.274	-0.004	-0.004	0.000	0.000	0.000	0.000
271	D	423	ASP	-1	-0.749	-0.847	32.661	-0.003	-0.003	0.000	0.000	0.000	0.000
272	D	424	GLY	0	0.032	0.018	36.133	0.002	0.002	0.000	0.000	0.000	0.000
273	D	425	GLY	0	-0.041	-0.042	34.532	0.001	0.001	0.000	0.000	0.000	0.000
274	D	426	LYS	1	0.734	0.890	34.988	0.006	0.006	0.000	0.000	0.000	0.000
275	D	427	VAL	0	-0.001	0.012	30.147	0.000	0.000	0.000	0.000	0.000	0.000
276	D	428	LYS	1	0.885	0.927	28.626	-0.025	-0.025	0.000	0.000	0.000	0.000
277	D	429	SER	0	0.062	0.031	23.079	-0.009	-0.009	0.000	0.000	0.000	0.000
278	D	430	GLU	-1	-0.881	-0.931	24.798	0.016	0.016	0.000	0.000	0.000	0.000
279	D	431	ILE	0	-0.062	-0.023	19.933	0.010	0.010	0.000	0.000	0.000	0.000
280	D	432	TYR	0	0.018	0.002	17.292	0.005	0.005	0.000	0.000	0.000	0.000
281	D	433	GLY	0	0.002	-0.021	16.565	-0.010	-0.010	0.000	0.000	0.000	0.000
282	D	434	ARG	1	0.724	0.848	13.620	0.119	0.119	0.000	0.000	0.000	0.000
283	D	435	VAL	0	0.054	0.035	17.532	-0.009	-0.009	0.000	0.000	0.000	0.000
284	D	436	GLU	-1	-0.828	-0.900	18.888	-0.118	-0.118	0.000	0.000	0.000	0.000
285	D	437	VAL	0	0.039	0.021	22.801	0.000	0.000	0.000	0.000	0.000	0.000
286	D	438	ASP	-1	-0.832	-0.907	26.269	-0.083	-0.083	0.000	0.000	0.000	0.000
287	D	439	LEU	0	0.042	0.003	27.900	0.002	0.002	0.000	0.000	0.000	0.000
288	D	440	VAL	0	-0.076	-0.020	30.499	0.001	0.001	0.000	0.000	0.000	0.000
289	D	441	ARG	1	0.770	0.865	28.066	0.093	0.093	0.000	0.000	0.000	0.000
290	D	442	ASN	0	-0.052	-0.011	32.090	0.000	0.000	0.000	0.000	0.000	0.000
291	D	443	VAL	0	0.026	0.015	28.019	0.003	0.003	0.000	0.000	0.000	0.000
292	D	444	VAL	0	0.009	0.013	25.298	-0.005	-0.005	0.000	0.000	0.000	0.000
293	D	445	ARG	1	0.823	0.893	21.408	0.090	0.090	0.000	0.000	0.000	0.000
294	D	446	VAL	0	0.002	-0.003	20.150	0.004	0.004	0.000	0.000	0.000	0.000
295	D	447	VAL	0	-0.025	-0.011	15.144	-0.009	-0.009	0.000	0.000	0.000	0.000
296	D	448	GLU	-1	-0.789	-0.891	16.159	0.033	0.033	0.000	0.000	0.000	0.000
297	D	449	SER	0	-0.039	-0.007	13.051	-0.015	-0.015	0.000	0.000	0.000	0.000
298	D	450	TYR	0	0.001	0.014	9.549	0.016	0.016	0.000	0.000	0.000	0.000

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