FMO DATABASE

FMODB ID: N1R6Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3728684.130871
FMO2-HF: Nuclear repulsion	3613773.491542
FMO2-HF: Total energy	-114910.639329
FMO2-MP2: Total energy	-115251.91694

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.
-7.03	-1.083	0.899	-2.089	-4.758	-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 : -0.004 / 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	-0.858	-0.932	3.628	-3.394	-0.673	0.002	-1.228	-1.495	0.003
4	D	156	GLU	-1	-0.841	-0.924	5.106	-0.892	-0.716	-0.001	-0.006	-0.168	0.000
5	D	157	GLU	-1	-0.820	-0.903	3.127	-3.454	-2.572	0.043	-0.292	-0.634	-0.002
6	D	158	TYR	0	-0.012	0.011	2.596	-1.119	0.804	0.834	-0.610	-2.148	-0.002
7	D	159	ARG	1	0.776	0.873	3.566	1.822	1.908	0.020	0.067	-0.173	0.000
8	D	160	GLU	-1	-0.878	-0.937	6.958	-0.294	-0.294	0.000	0.000	0.000	0.000
9	D	161	LEU	0	-0.026	-0.003	3.905	0.052	0.211	0.001	-0.020	-0.140	0.000
10	D	162	ARG	1	0.851	0.927	6.623	0.217	0.217	0.000	0.000	0.000	0.000
11	D	163	TYR	0	-0.044	-0.054	8.363	0.073	0.073	0.000	0.000	0.000	0.000
12	D	164	GLY	0	0.075	0.054	10.167	0.036	0.036	0.000	0.000	0.000	0.000
13	D	165	LYS	1	0.874	0.928	11.897	0.256	0.256	0.000	0.000	0.000	0.000
14	D	166	GLN	0	0.009	-0.001	13.423	0.025	0.025	0.000	0.000	0.000	0.000
15	D	167	GLU	-1	-0.779	-0.843	15.106	-0.368	-0.368	0.000	0.000	0.000	0.000
16	D	168	THR	0	-0.015	0.004	17.763	0.037	0.037	0.000	0.000	0.000	0.000
17	D	169	TYR	0	-0.025	-0.036	19.958	-0.008	-0.008	0.000	0.000	0.000	0.000
18	D	170	PRO	0	-0.026	-0.031	23.568	0.013	0.013	0.000	0.000	0.000	0.000
19	D	171	LEU	0	0.045	0.032	26.578	0.006	0.006	0.000	0.000	0.000	0.000
20	D	172	PRO	0	-0.052	-0.017	30.262	-0.002	-0.002	0.000	0.000	0.000	0.000
21	D	173	ALA	0	0.017	-0.028	33.181	0.007	0.007	0.000	0.000	0.000	0.000
22	D	174	GLY	0	-0.018	0.002	35.595	0.003	0.003	0.000	0.000	0.000	0.000
23	D	175	VAL	0	-0.024	0.010	34.677	0.007	0.007	0.000	0.000	0.000	0.000
24	D	176	ASP	-1	-0.759	-0.886	35.174	-0.097	-0.097	0.000	0.000	0.000	0.000
25	D	177	ALA	0	-0.035	-0.010	31.874	-0.002	-0.002	0.000	0.000	0.000	0.000
26	D	178	LEU	0	-0.060	-0.022	32.760	0.006	0.006	0.000	0.000	0.000	0.000
27	D	179	VAL	0	0.002	0.010	29.381	0.004	0.004	0.000	0.000	0.000	0.000
28	D	180	LYS	1	0.864	0.933	32.688	0.070	0.070	0.000	0.000	0.000	0.000
29	D	181	ASP	-1	-0.802	-0.925	29.244	-0.118	-0.118	0.000	0.000	0.000	0.000
30	D	182	GLY	0	0.043	0.021	27.811	-0.009	-0.009	0.000	0.000	0.000	0.000
31	D	183	GLU	-1	-0.897	-0.930	28.797	-0.069	-0.069	0.000	0.000	0.000	0.000
32	D	184	GLU	-1	-0.828	-0.924	25.784	-0.075	-0.075	0.000	0.000	0.000	0.000
33	D	185	VAL	0	-0.073	-0.042	25.359	0.000	0.000	0.000	0.000	0.000	0.000
34	D	186	VAL	0	0.003	0.002	25.009	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	187	LYS	1	0.904	0.957	20.193	0.086	0.086	0.000	0.000	0.000	0.000
36	D	188	GLY	0	-0.039	-0.035	24.195	0.012	0.012	0.000	0.000	0.000	0.000
37	D	189	GLN	0	0.026	0.021	26.698	0.004	0.004	0.000	0.000	0.000	0.000
38	D	190	GLU	-1	-0.911	-0.966	27.961	-0.103	-0.103	0.000	0.000	0.000	0.000
39	D	191	LEU	0	-0.021	-0.003	24.738	0.004	0.004	0.000	0.000	0.000	0.000
40	D	192	ALA	0	0.015	-0.019	29.485	0.001	0.001	0.000	0.000	0.000	0.000
41	D	193	PRO	0	0.005	0.015	31.877	-0.003	-0.003	0.000	0.000	0.000	0.000
42	D	194	GLY	0	-0.039	-0.009	32.211	0.000	0.000	0.000	0.000	0.000	0.000
43	D	195	VAL	0	-0.044	-0.016	26.124	-0.008	-0.008	0.000	0.000	0.000	0.000
44	D	196	VAL	0	0.044	0.019	26.120	0.011	0.011	0.000	0.000	0.000	0.000
45	D	197	SER	0	0.002	0.015	23.331	-0.027	-0.027	0.000	0.000	0.000	0.000
46	D	198	ARG	1	0.881	0.915	19.226	0.296	0.296	0.000	0.000	0.000	0.000
47	D	199	MET	0	-0.113	-0.058	17.115	-0.016	-0.016	0.000	0.000	0.000	0.000
48	D	200	ASP	-1	-0.803	-0.894	20.494	-0.074	-0.074	0.000	0.000	0.000	0.000
49	D	201	GLY	0	-0.027	-0.026	20.522	-0.015	-0.015	0.000	0.000	0.000	0.000
50	D	202	VAL	0	0.019	0.034	21.882	0.008	0.008	0.000	0.000	0.000	0.000
51	D	203	ALA	0	-0.036	-0.009	22.995	-0.022	-0.022	0.000	0.000	0.000	0.000
52	D	204	LEU	0	0.030	0.027	22.171	0.009	0.009	0.000	0.000	0.000	0.000
53	D	205	TYR	0	-0.024	-0.042	25.744	-0.016	-0.016	0.000	0.000	0.000	0.000
54	D	206	ARG	1	0.857	0.937	20.380	0.270	0.270	0.000	0.000	0.000	0.000
55	D	207	PHE	0	-0.006	-0.042	25.929	0.000	0.000	0.000	0.000	0.000	0.000
56	D	208	PRO	0	0.052	0.049	30.761	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	209	ARG	1	0.894	0.950	32.592	0.144	0.144	0.000	0.000	0.000	0.000
58	D	210	ARG	1	0.778	0.897	36.835	0.087	0.087	0.000	0.000	0.000	0.000
59	D	211	VAL	0	0.022	0.013	38.018	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	212	ARG	1	0.824	0.883	40.266	0.066	0.066	0.000	0.000	0.000	0.000
61	D	213	VAL	0	-0.004	-0.009	42.411	0.000	0.000	0.000	0.000	0.000	0.000
62	D	214	ASP	-1	-0.828	-0.925	44.995	-0.052	-0.052	0.000	0.000	0.000	0.000
63	D	215	TYR	0	-0.006	-0.017	46.986	0.001	0.001	0.000	0.000	0.000	0.000
64	D	216	LEU	0	-0.007	-0.003	48.731	0.001	0.001	0.000	0.000	0.000	0.000
65	D	217	ARG	1	0.761	0.888	52.166	0.041	0.041	0.000	0.000	0.000	0.000
66	D	218	LYS	1	0.903	0.930	53.762	0.030	0.030	0.000	0.000	0.000	0.000
67	D	219	GLU	-1	-0.792	-0.838	58.706	-0.026	-0.026	0.000	0.000	0.000	0.000
68	D	220	ARG	1	0.853	0.917	62.391	0.021	0.021	0.000	0.000	0.000	0.000
69	D	221	ALA	0	0.007	0.000	65.426	0.000	0.000	0.000	0.000	0.000	0.000
70	D	222	ALA	0	0.000	0.005	67.934	0.001	0.001	0.000	0.000	0.000	0.000
71	D	223	LEU	0	-0.036	-0.018	69.198	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	224	ARG	1	0.857	0.931	72.056	0.016	0.016	0.000	0.000	0.000	0.000
73	D	225	ILE	0	-0.029	-0.014	71.751	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	226	PRO	0	0.065	0.019	75.780	0.000	0.000	0.000	0.000	0.000	0.000
75	D	227	LEU	0	0.069	0.040	76.658	0.000	0.000	0.000	0.000	0.000	0.000
76	D	228	SER	0	-0.034	-0.038	76.672	0.000	0.000	0.000	0.000	0.000	0.000
77	D	229	ALA	0	-0.016	0.005	74.640	0.000	0.000	0.000	0.000	0.000	0.000
78	D	230	TRP	0	0.052	0.038	69.362	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	231	VAL	0	-0.033	-0.015	67.215	0.000	0.000	0.000	0.000	0.000	0.000
80	D	232	GLU	-1	-0.950	-0.950	68.161	-0.013	-0.013	0.000	0.000	0.000	0.000
81	D	233	LYS	1	0.836	0.906	61.483	0.018	0.018	0.000	0.000	0.000	0.000
82	D	234	GLU	-1	-0.903	-0.953	64.508	-0.014	-0.014	0.000	0.000	0.000	0.000
83	D	235	ALA	0	-0.031	-0.036	60.126	-0.001	-0.001	0.000	0.000	0.000	0.000
84	D	236	TYR	0	-0.078	-0.049	61.077	0.000	0.000	0.000	0.000	0.000	0.000
85	D	237	ARG	1	0.850	0.905	55.779	0.020	0.020	0.000	0.000	0.000	0.000
86	D	238	PRO	0	0.093	0.048	53.678	0.001	0.001	0.000	0.000	0.000	0.000
87	D	239	GLY	0	-0.039	-0.015	56.817	0.000	0.000	0.000	0.000	0.000	0.000
88	D	240	GLU	-1	-0.867	-0.909	58.913	-0.019	-0.019	0.000	0.000	0.000	0.000
89	D	241	VAL	0	-0.028	-0.018	61.076	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	242	LEU	0	-0.019	0.000	64.732	0.000	0.000	0.000	0.000	0.000	0.000
91	D	243	ALA	0	0.032	-0.005	66.897	0.001	0.001	0.000	0.000	0.000	0.000
92	D	244	GLU	-1	-1.016	-1.027	69.797	-0.017	-0.017	0.000	0.000	0.000	0.000
93	D	245	LEU	0	-0.040	-0.010	72.165	0.001	0.001	0.000	0.000	0.000	0.000
94	D	246	SER	0	-0.042	-0.034	74.973	0.000	0.000	0.000	0.000	0.000	0.000
95	D	247	GLU	-1	-0.938	-0.949	77.727	-0.015	-0.015	0.000	0.000	0.000	0.000
96	D	248	PRO	0	-0.053	-0.044	77.275	0.000	0.000	0.000	0.000	0.000	0.000
97	D	249	TYR	0	-0.010	0.001	75.742	0.001	0.001	0.000	0.000	0.000	0.000
98	D	250	LEU	0	-0.011	-0.010	77.199	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	251	PHE	0	0.051	0.034	73.627	0.000	0.000	0.000	0.000	0.000	0.000
100	D	252	ARG	1	0.880	0.931	76.849	0.016	0.016	0.000	0.000	0.000	0.000
101	D	253	ALA	0	0.018	0.017	77.900	0.000	0.000	0.000	0.000	0.000	0.000
102	D	254	GLU	-1	-0.880	-0.934	78.074	-0.017	-0.017	0.000	0.000	0.000	0.000
103	D	255	GLU	-1	-0.892	-0.941	77.706	-0.017	-0.017	0.000	0.000	0.000	0.000
104	D	256	SER	0	-0.081	-0.037	79.908	0.000	0.000	0.000	0.000	0.000	0.000
105	D	257	GLY	0	0.045	0.026	78.329	0.000	0.000	0.000	0.000	0.000	0.000
106	D	258	VAL	0	-0.043	-0.025	74.558	0.000	0.000	0.000	0.000	0.000	0.000
107	D	259	VAL	0	-0.005	-0.002	72.222	0.000	0.000	0.000	0.000	0.000	0.000
108	D	260	GLU	-1	-0.831	-0.867	67.045	-0.030	-0.030	0.000	0.000	0.000	0.000
109	D	261	LEU	0	-0.060	-0.048	67.086	0.000	0.000	0.000	0.000	0.000	0.000
110	D	262	LYS	1	0.909	0.949	58.166	0.034	0.034	0.000	0.000	0.000	0.000
111	D	263	ASP	-1	-0.882	-0.937	61.272	-0.033	-0.033	0.000	0.000	0.000	0.000
112	D	264	LEU	0	-0.033	-0.032	58.713	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	265	ALA	0	-0.009	0.001	56.566	0.001	0.001	0.000	0.000	0.000	0.000
114	D	266	GLU	-1	-0.826	-0.900	57.972	-0.034	-0.034	0.000	0.000	0.000	0.000
115	D	267	GLY	0	0.008	-0.012	60.995	0.001	0.001	0.000	0.000	0.000	0.000
116	D	268	HIS	0	-0.018	-0.013	62.890	0.000	0.000	0.000	0.000	0.000	0.000
117	D	269	LEU	0	-0.036	-0.016	62.702	0.001	0.001	0.000	0.000	0.000	0.000
118	D	270	ILE	0	0.011	0.002	65.947	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	271	TYR	0	-0.053	-0.041	64.159	0.000	0.000	0.000	0.000	0.000	0.000
120	D	272	LEU	0	-0.006	0.007	70.363	0.000	0.000	0.000	0.000	0.000	0.000
121	D	273	ARG	1	0.792	0.865	68.169	0.027	0.027	0.000	0.000	0.000	0.000
122	D	274	GLN	0	0.010	0.004	74.515	0.000	0.000	0.000	0.000	0.000	0.000
123	D	275	GLU	-1	-0.918	-0.962	77.280	-0.021	-0.021	0.000	0.000	0.000	0.000
124	D	276	GLU	-1	-1.022	-1.013	73.456	-0.024	-0.024	0.000	0.000	0.000	0.000
125	D	277	GLU	-1	-0.952	-0.975	73.310	-0.020	-0.020	0.000	0.000	0.000	0.000
126	D	278	VAL	0	-0.095	-0.055	68.986	0.000	0.000	0.000	0.000	0.000	0.000
127	D	279	VAL	0	0.063	0.030	72.355	0.000	0.000	0.000	0.000	0.000	0.000
128	D	280	ALA	0	-0.007	0.008	73.408	0.001	0.001	0.000	0.000	0.000	0.000
129	D	281	ARG	1	0.889	0.930	65.724	0.024	0.024	0.000	0.000	0.000	0.000
130	D	282	TYR	0	0.039	0.025	70.155	0.001	0.001	0.000	0.000	0.000	0.000
131	D	283	PHE	0	0.050	0.013	63.531	-0.001	-0.001	0.000	0.000	0.000	0.000
132	D	284	LEU	0	0.008	0.003	67.019	0.001	0.001	0.000	0.000	0.000	0.000
133	D	285	PRO	0	-0.022	0.002	64.834	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	286	ALA	0	0.074	0.032	62.764	0.000	0.000	0.000	0.000	0.000	0.000
135	D	287	GLY	0	-0.040	-0.027	64.915	0.001	0.001	0.000	0.000	0.000	0.000
136	D	288	MET	0	-0.061	-0.043	67.948	0.001	0.001	0.000	0.000	0.000	0.000
137	D	289	THR	0	-0.025	-0.003	68.584	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	290	PRO	0	-0.004	-0.007	68.548	0.001	0.001	0.000	0.000	0.000	0.000
139	D	291	LEU	0	-0.080	-0.048	71.590	0.000	0.000	0.000	0.000	0.000	0.000
140	D	292	VAL	0	-0.018	0.015	73.268	0.000	0.000	0.000	0.000	0.000	0.000
141	D	293	VAL	0	-0.037	-0.034	71.437	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	294	GLU	-1	-0.869	-0.934	67.701	-0.030	-0.030	0.000	0.000	0.000	0.000
143	D	295	GLY	0	-0.019	-0.008	71.146	0.000	0.000	0.000	0.000	0.000	0.000
144	D	296	GLU	-1	-0.939	-0.967	74.042	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	297	ILE	0	-0.036	-0.016	76.796	0.000	0.000	0.000	0.000	0.000	0.000
146	D	298	VAL	0	-0.016	-0.004	77.391	0.000	0.000	0.000	0.000	0.000	0.000
147	D	299	GLU	-1	-0.951	-0.989	80.142	-0.017	-0.017	0.000	0.000	0.000	0.000
148	D	300	VAL	0	0.055	0.017	82.046	0.000	0.000	0.000	0.000	0.000	0.000
149	D	301	GLY	0	-0.028	-0.019	82.427	0.000	0.000	0.000	0.000	0.000	0.000
150	D	302	GLN	0	0.017	0.011	80.466	0.000	0.000	0.000	0.000	0.000	0.000
151	D	303	PRO	0	-0.048	-0.015	79.335	0.000	0.000	0.000	0.000	0.000	0.000
152	D	304	LEU	0	0.046	0.025	74.447	0.000	0.000	0.000	0.000	0.000	0.000
153	D	305	ALA	0	0.023	0.007	72.265	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	306	GLU	-1	-0.791	-0.895	73.371	-0.020	-0.020	0.000	0.000	0.000	0.000
155	D	307	GLY	0	-0.007	0.032	72.408	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	308	LYS	1	0.778	0.857	72.474	0.022	0.022	0.000	0.000	0.000	0.000
157	D	309	GLY	0	0.064	0.034	71.395	0.001	0.001	0.000	0.000	0.000	0.000
158	D	310	LEU	0	-0.031	-0.017	65.453	0.000	0.000	0.000	0.000	0.000	0.000
159	D	311	LEU	0	0.021	0.025	67.530	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	312	ARG	1	0.903	0.934	61.398	0.024	0.024	0.000	0.000	0.000	0.000
161	D	313	LEU	0	0.022	0.021	59.783	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	314	PRO	0	0.021	0.021	58.722	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	315	ARG	1	0.852	0.892	54.392	0.035	0.035	0.000	0.000	0.000	0.000
164	D	316	HIS	0	-0.047	-0.017	52.994	0.000	0.000	0.000	0.000	0.000	0.000
165	D	317	MET	0	-0.028	0.001	54.394	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	318	THR	0	-0.003	-0.002	54.755	0.001	0.001	0.000	0.000	0.000	0.000
167	D	319	ALA	0	0.017	0.019	57.718	0.000	0.000	0.000	0.000	0.000	0.000
168	D	320	LYS	1	0.850	0.938	57.475	0.023	0.023	0.000	0.000	0.000	0.000
169	D	321	GLU	-1	-0.847	-0.920	61.374	-0.020	-0.020	0.000	0.000	0.000	0.000
170	D	322	VAL	0	-0.040	-0.004	64.276	0.000	0.000	0.000	0.000	0.000	0.000
171	D	323	GLU	-1	-0.920	-0.946	66.906	-0.014	-0.014	0.000	0.000	0.000	0.000
172	D	324	ALA	0	-0.048	-0.037	70.347	0.000	0.000	0.000	0.000	0.000	0.000
173	D	325	GLU	-1	-0.919	-0.941	73.129	-0.014	-0.014	0.000	0.000	0.000	0.000
174	D	326	GLU	-1	-0.962	-1.000	76.775	-0.012	-0.012	0.000	0.000	0.000	0.000
175	D	327	GLU	-1	-0.903	-0.958	79.198	-0.014	-0.014	0.000	0.000	0.000	0.000
176	D	328	GLY	0	-0.042	-0.021	82.241	0.000	0.000	0.000	0.000	0.000	0.000
177	D	329	ASP	-1	-0.977	-0.970	82.798	-0.014	-0.014	0.000	0.000	0.000	0.000
178	D	330	SER	0	-0.004	-0.001	79.208	0.000	0.000	0.000	0.000	0.000	0.000
179	D	331	VAL	0	0.013	0.013	74.887	0.000	0.000	0.000	0.000	0.000	0.000
180	D	332	HIS	0	0.012	0.016	75.462	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	333	LEU	0	0.005	0.009	69.852	0.000	0.000	0.000	0.000	0.000	0.000
182	D	334	THR	0	-0.004	0.002	69.864	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	335	LEU	0	-0.005	-0.011	64.668	0.000	0.000	0.000	0.000	0.000	0.000
184	D	336	PHE	0	-0.011	-0.008	58.412	-0.001	-0.001	0.000	0.000	0.000	0.000
185	D	337	LEU	0	-0.005	-0.014	60.640	0.000	0.000	0.000	0.000	0.000	0.000
186	D	338	GLU	-1	-0.804	-0.920	55.431	-0.027	-0.027	0.000	0.000	0.000	0.000
187	D	339	TRP	0	-0.025	-0.008	54.484	0.000	0.000	0.000	0.000	0.000	0.000
188	D	340	THR	0	0.013	0.007	48.389	0.000	0.000	0.000	0.000	0.000	0.000
189	D	341	GLU	-1	-0.820	-0.904	51.553	-0.040	-0.040	0.000	0.000	0.000	0.000
190	D	342	PRO	0	-0.023	-0.003	47.334	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	343	LYS	1	0.867	0.938	47.632	0.048	0.048	0.000	0.000	0.000	0.000
192	D	344	ASP	-1	-0.804	-0.872	44.178	-0.070	-0.070	0.000	0.000	0.000	0.000
193	D	345	TYR	0	0.067	0.045	43.117	0.001	0.001	0.000	0.000	0.000	0.000
194	D	346	LYS	1	0.949	0.969	40.680	0.091	0.091	0.000	0.000	0.000	0.000
195	D	347	VAL	0	0.009	-0.006	36.741	0.002	0.002	0.000	0.000	0.000	0.000
196	D	348	ALA	0	-0.034	-0.037	37.689	-0.007	-0.007	0.000	0.000	0.000	0.000
197	D	349	PRO	0	0.031	-0.022	33.388	0.001	0.001	0.000	0.000	0.000	0.000
198	D	350	HIS	1	0.681	0.863	34.966	0.096	0.096	0.000	0.000	0.000	0.000
199	D	351	MET	0	0.040	0.042	36.419	0.004	0.004	0.000	0.000	0.000	0.000
200	D	352	ASN	0	-0.036	-0.020	33.821	-0.011	-0.011	0.000	0.000	0.000	0.000
201	D	353	VAL	0	0.022	0.015	34.934	0.006	0.006	0.000	0.000	0.000	0.000
202	D	354	ILE	0	-0.021	-0.004	34.971	-0.003	-0.003	0.000	0.000	0.000	0.000
203	D	355	VAL	0	-0.003	0.013	36.541	0.002	0.002	0.000	0.000	0.000	0.000
204	D	356	PRO	0	0.025	0.019	33.748	-0.005	-0.005	0.000	0.000	0.000	0.000
205	D	357	GLU	-1	-0.753	-0.872	34.045	-0.070	-0.070	0.000	0.000	0.000	0.000
206	D	358	GLY	0	-0.011	-0.001	35.920	0.002	0.002	0.000	0.000	0.000	0.000
207	D	359	ALA	0	-0.026	0.003	38.523	0.005	0.005	0.000	0.000	0.000	0.000
208	D	360	LYS	1	0.963	0.979	40.063	0.036	0.036	0.000	0.000	0.000	0.000
209	D	361	VAL	0	-0.006	0.002	42.861	-0.001	-0.001	0.000	0.000	0.000	0.000
210	D	362	GLN	0	-0.011	-0.029	45.399	0.002	0.002	0.000	0.000	0.000	0.000
211	D	363	ALA	0	0.076	0.028	48.651	-0.002	-0.002	0.000	0.000	0.000	0.000
212	D	364	GLY	0	-0.054	-0.015	50.510	0.001	0.001	0.000	0.000	0.000	0.000
213	D	365	GLU	-1	-0.906	-0.949	43.447	-0.051	-0.051	0.000	0.000	0.000	0.000
214	D	366	LYS	1	0.802	0.884	42.143	0.063	0.063	0.000	0.000	0.000	0.000
215	D	367	ILE	0	0.017	0.013	40.818	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	368	VAL	0	-0.050	-0.039	38.689	-0.005	-0.005	0.000	0.000	0.000	0.000
217	D	369	ALA	0	0.018	0.010	38.976	0.004	0.004	0.000	0.000	0.000	0.000
218	D	370	ALA	0	0.022	-0.003	39.654	-0.007	-0.007	0.000	0.000	0.000	0.000
219	D	371	ILE	0	-0.062	-0.031	40.119	0.003	0.003	0.000	0.000	0.000	0.000
220	D	372	ASP	-1	-0.892	-0.946	42.572	-0.065	-0.065	0.000	0.000	0.000	0.000
221	D	373	PRO	0	0.026	-0.007	45.532	-0.001	-0.001	0.000	0.000	0.000	0.000
222	D	374	GLU	-1	-0.949	-0.957	47.746	-0.058	-0.058	0.000	0.000	0.000	0.000
223	D	375	GLU	-1	-0.845	-0.914	42.804	-0.087	-0.087	0.000	0.000	0.000	0.000
224	D	376	GLU	-1	-0.882	-0.930	43.623	-0.070	-0.070	0.000	0.000	0.000	0.000
225	D	377	VAL	0	-0.012	0.007	43.526	0.001	0.001	0.000	0.000	0.000	0.000
226	D	378	ILE	0	-0.032	-0.021	44.774	-0.001	-0.001	0.000	0.000	0.000	0.000
227	D	379	ALA	0	0.020	0.022	46.628	0.001	0.001	0.000	0.000	0.000	0.000
228	D	380	GLU	-1	-0.827	-0.910	48.213	-0.046	-0.046	0.000	0.000	0.000	0.000
229	D	381	ALA	0	-0.042	-0.044	50.676	0.002	0.002	0.000	0.000	0.000	0.000
230	D	382	GLU	-1	-0.864	-0.917	49.547	-0.036	-0.036	0.000	0.000	0.000	0.000
231	D	383	GLY	0	0.016	0.001	47.714	0.000	0.000	0.000	0.000	0.000	0.000
232	D	384	VAL	0	-0.053	-0.018	42.072	0.000	0.000	0.000	0.000	0.000	0.000
233	D	385	VAL	0	0.013	0.019	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
234	D	386	HIS	1	0.768	0.868	38.694	0.061	0.061	0.000	0.000	0.000	0.000
235	D	387	LEU	0	-0.010	-0.005	33.350	-0.003	-0.003	0.000	0.000	0.000	0.000
236	D	388	HIS	0	-0.020	-0.031	36.251	0.005	0.005	0.000	0.000	0.000	0.000
237	D	389	GLU	-1	-0.860	-0.931	34.929	-0.100	-0.100	0.000	0.000	0.000	0.000
238	D	390	PRO	0	-0.002	0.026	29.842	-0.002	-0.002	0.000	0.000	0.000	0.000
239	D	391	ALA	0	-0.029	-0.023	29.432	-0.003	-0.003	0.000	0.000	0.000	0.000
240	D	392	SER	0	-0.061	-0.038	25.257	-0.018	-0.018	0.000	0.000	0.000	0.000
241	D	393	ILE	0	0.059	0.036	24.970	0.009	0.009	0.000	0.000	0.000	0.000
242	D	394	LEU	0	-0.057	-0.024	18.382	-0.025	-0.025	0.000	0.000	0.000	0.000
243	D	395	VAL	0	0.051	0.024	20.742	0.017	0.017	0.000	0.000	0.000	0.000
244	D	396	VAL	0	-0.033	-0.031	17.158	-0.038	-0.038	0.000	0.000	0.000	0.000
245	D	397	LYN	0	-0.029	0.017	13.314	-0.001	-0.001	0.000	0.000	0.000	0.000
246	D	398	ALA	0	-0.014	-0.030	17.618	0.002	0.002	0.000	0.000	0.000	0.000
247	D	399	ARG	1	0.884	0.971	20.237	0.007	0.007	0.000	0.000	0.000	0.000
248	D	400	VAL	0	-0.025	-0.027	23.761	-0.004	-0.004	0.000	0.000	0.000	0.000
249	D	401	TYR	0	-0.024	-0.036	24.742	0.006	0.006	0.000	0.000	0.000	0.000
250	D	402	PRO	0	0.014	0.006	29.218	-0.001	-0.001	0.000	0.000	0.000	0.000
251	D	403	PHE	0	-0.046	-0.018	30.819	0.004	0.004	0.000	0.000	0.000	0.000
252	D	404	GLU	-1	-1.008	-1.017	34.427	-0.026	-0.026	0.000	0.000	0.000	0.000
253	D	405	ASP	-1	-0.948	-0.982	37.499	-0.018	-0.018	0.000	0.000	0.000	0.000
254	D	406	ASP	-1	-0.980	-1.007	35.859	-0.004	-0.004	0.000	0.000	0.000	0.000
255	D	407	VAL	0	0.001	0.013	29.379	0.001	0.001	0.000	0.000	0.000	0.000
256	D	408	GLU	-1	-0.969	-1.002	31.592	0.015	0.015	0.000	0.000	0.000	0.000
257	D	409	VAL	0	-0.032	-0.024	24.984	0.006	0.006	0.000	0.000	0.000	0.000
258	D	410	THR	0	-0.011	-0.003	25.256	-0.009	-0.009	0.000	0.000	0.000	0.000
259	D	411	THR	0	-0.028	-0.017	21.833	0.003	0.003	0.000	0.000	0.000	0.000
260	D	412	GLY	0	-0.051	-0.020	19.290	-0.002	-0.002	0.000	0.000	0.000	0.000
261	D	413	ASP	-1	-0.869	-0.922	18.975	0.028	0.028	0.000	0.000	0.000	0.000
262	D	414	ARG	1	0.833	0.903	12.506	-0.062	-0.062	0.000	0.000	0.000	0.000
263	D	415	VAL	0	0.037	0.023	19.500	0.001	0.001	0.000	0.000	0.000	0.000
264	D	416	ALA	0	-0.032	-0.023	20.349	0.013	0.013	0.000	0.000	0.000	0.000
265	D	417	PRO	0	-0.032	-0.020	22.071	-0.010	-0.010	0.000	0.000	0.000	0.000
266	D	418	GLY	0	-0.026	-0.006	25.191	0.008	0.008	0.000	0.000	0.000	0.000
267	D	419	ASP	-1	-0.857	-0.926	24.462	0.057	0.057	0.000	0.000	0.000	0.000
268	D	420	VAL	0	0.003	0.010	27.640	-0.006	-0.006	0.000	0.000	0.000	0.000
269	D	421	LEU	0	-0.042	-0.027	25.567	0.001	0.001	0.000	0.000	0.000	0.000
270	D	422	ALA	0	0.032	0.027	29.450	-0.004	-0.004	0.000	0.000	0.000	0.000
271	D	423	ASP	-1	-0.701	-0.806	32.921	-0.011	-0.011	0.000	0.000	0.000	0.000
272	D	424	GLY	0	0.108	0.053	36.462	0.002	0.002	0.000	0.000	0.000	0.000
273	D	425	GLY	0	-0.028	-0.044	34.294	0.000	0.000	0.000	0.000	0.000	0.000
274	D	426	LYS	1	0.721	0.877	34.861	0.013	0.013	0.000	0.000	0.000	0.000
275	D	427	VAL	0	-0.014	0.004	30.299	0.000	0.000	0.000	0.000	0.000	0.000
276	D	428	LYS	1	0.910	0.953	28.780	-0.013	-0.013	0.000	0.000	0.000	0.000
277	D	429	SER	0	0.059	0.033	23.344	-0.010	-0.010	0.000	0.000	0.000	0.000
278	D	430	GLU	-1	-0.878	-0.932	25.221	0.005	0.005	0.000	0.000	0.000	0.000
279	D	431	ILE	0	-0.068	-0.021	19.930	0.010	0.010	0.000	0.000	0.000	0.000
280	D	432	TYR	0	0.027	0.005	17.775	0.007	0.007	0.000	0.000	0.000	0.000
281	D	433	GLY	0	-0.031	-0.033	16.332	-0.008	-0.008	0.000	0.000	0.000	0.000
282	D	434	ARG	1	0.744	0.867	13.702	0.147	0.147	0.000	0.000	0.000	0.000
283	D	435	VAL	0	0.087	0.050	17.782	-0.005	-0.005	0.000	0.000	0.000	0.000
284	D	436	GLU	-1	-0.822	-0.902	18.975	-0.145	-0.145	0.000	0.000	0.000	0.000
285	D	437	VAL	0	0.018	-0.002	22.856	0.001	0.001	0.000	0.000	0.000	0.000
286	D	438	ASP	-1	-0.826	-0.897	26.456	-0.091	-0.091	0.000	0.000	0.000	0.000
287	D	439	LEU	0	0.039	0.012	27.999	0.004	0.004	0.000	0.000	0.000	0.000
288	D	440	VAL	0	-0.065	-0.025	30.584	0.002	0.002	0.000	0.000	0.000	0.000
289	D	441	ARG	1	0.790	0.879	28.434	0.104	0.104	0.000	0.000	0.000	0.000
290	D	442	ASN	0	-0.046	-0.001	32.524	0.002	0.002	0.000	0.000	0.000	0.000
291	D	443	VAL	0	0.008	0.003	28.209	0.004	0.004	0.000	0.000	0.000	0.000
292	D	444	VAL	0	0.032	0.015	25.715	-0.005	-0.005	0.000	0.000	0.000	0.000
293	D	445	ARG	1	0.825	0.909	21.616	0.107	0.107	0.000	0.000	0.000	0.000
294	D	446	VAL	0	-0.009	-0.010	20.237	0.001	0.001	0.000	0.000	0.000	0.000
295	D	447	VAL	0	-0.034	-0.019	15.334	-0.006	-0.006	0.000	0.000	0.000	0.000
296	D	448	GLU	-1	-0.813	-0.917	16.360	0.011	0.011	0.000	0.000	0.000	0.000
297	D	449	SER	0	0.007	0.013	13.553	-0.020	-0.020	0.000	0.000	0.000	0.000
298	D	450	TYR	0	-0.028	-0.005	10.174	-0.005	-0.005	0.000	0.000	0.000	0.000

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