FMO DATABASE

FMODB ID: JLGY9

Calculation Name: 5DBK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DBK

Chain ID: B

ChEMBL ID:

UniProt ID: M1Q3P9

Base Structure: X-ray

Registration Date: 2023-09-19

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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5771669.273102
FMO2-HF: Nuclear repulsion	5625110.568274
FMO2-HF: Total energy	-146558.704828
FMO2-MP2: Total energy	-146986.272524

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:67:ASP)

Summations of interaction energy for fragment #1(B:67: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.
77.756	81	0.049	-1.422	-1.87	0.005

Interaction energy analysis for fragmet #1(B:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.996

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	69	GLU	-1	-0.887	-0.952	3.379	26.144	28.758	0.049	-1.220	-1.443	0.005
4	B	70	GLU	-1	-0.978	-0.984	4.108	33.381	34.011	0.000	-0.202	-0.427	0.000
5	B	71	ASP	-1	-0.903	-0.955	5.789	29.787	29.787	0.000	0.000	0.000	0.000
6	B	72	VAL	0	0.031	0.017	7.856	-4.347	-4.347	0.000	0.000	0.000	0.000
7	B	73	LYS	1	0.773	0.877	7.832	-24.822	-24.822	0.000	0.000	0.000	0.000
8	B	74	GLY	0	0.038	0.015	9.446	-2.206	-2.206	0.000	0.000	0.000	0.000
9	B	75	LYS	1	0.835	0.893	11.756	-22.555	-22.555	0.000	0.000	0.000	0.000
10	B	76	LEU	0	-0.035	-0.020	11.314	-1.999	-1.999	0.000	0.000	0.000	0.000
11	B	77	ASP	-1	-0.759	-0.845	13.874	18.383	18.383	0.000	0.000	0.000	0.000
12	B	78	GLU	-1	-0.925	-0.952	15.974	17.514	17.514	0.000	0.000	0.000	0.000
13	B	79	TRP	0	-0.048	-0.029	17.144	-1.099	-1.099	0.000	0.000	0.000	0.000
14	B	80	LEU	0	-0.003	0.001	18.246	-0.979	-0.979	0.000	0.000	0.000	0.000
15	B	81	ASN	0	-0.026	-0.034	19.721	-1.348	-1.348	0.000	0.000	0.000	0.000
16	B	82	ALA	0	-0.001	0.003	21.761	-0.743	-0.743	0.000	0.000	0.000	0.000
17	B	83	LEU	0	-0.026	-0.023	20.874	-0.743	-0.743	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.056	-0.022	23.848	-0.581	-0.581	0.000	0.000	0.000	0.000
19	B	85	HIS	0	0.006	-0.008	25.528	-0.898	-0.898	0.000	0.000	0.000	0.000
20	B	86	LEU	0	-0.061	-0.018	27.332	-0.446	-0.446	0.000	0.000	0.000	0.000
21	B	87	ASP	-1	-0.836	-0.908	26.546	10.929	10.929	0.000	0.000	0.000	0.000
22	B	88	LYS	1	0.924	0.926	26.618	-9.243	-9.243	0.000	0.000	0.000	0.000
23	B	89	GLN	0	-0.029	0.007	27.123	0.075	0.075	0.000	0.000	0.000	0.000
24	B	90	GLN	0	0.042	0.013	23.224	0.789	0.789	0.000	0.000	0.000	0.000
25	B	91	VAL	0	-0.007	-0.005	22.671	0.525	0.525	0.000	0.000	0.000	0.000
26	B	92	GLU	-1	-0.800	-0.885	22.573	11.586	11.586	0.000	0.000	0.000	0.000
27	B	93	ARG	1	0.858	0.916	19.472	-14.862	-14.862	0.000	0.000	0.000	0.000
28	B	94	ILE	0	0.032	0.017	17.219	0.499	0.499	0.000	0.000	0.000	0.000
29	B	95	TYR	0	-0.047	-0.031	18.072	0.732	0.732	0.000	0.000	0.000	0.000
30	B	96	GLU	-1	-0.953	-0.978	19.273	13.082	13.082	0.000	0.000	0.000	0.000
31	B	97	GLU	-1	-0.825	-0.885	16.720	17.098	17.098	0.000	0.000	0.000	0.000
32	B	98	LEU	0	0.040	0.017	13.318	0.827	0.827	0.000	0.000	0.000	0.000
33	B	99	GLN	0	-0.042	-0.013	15.154	0.025	0.025	0.000	0.000	0.000	0.000
34	B	100	GLY	0	-0.061	-0.016	16.256	-0.303	-0.303	0.000	0.000	0.000	0.000
35	B	101	GLU	-1	-0.822	-0.898	11.234	22.064	22.064	0.000	0.000	0.000	0.000
36	B	102	MET	0	-0.024	-0.021	11.050	1.816	1.816	0.000	0.000	0.000	0.000
37	B	103	LYS	1	0.879	0.956	12.574	-18.069	-18.069	0.000	0.000	0.000	0.000
38	B	104	HIS	0	-0.030	-0.017	9.673	-1.211	-1.211	0.000	0.000	0.000	0.000
39	B	105	VAL	0	0.036	0.032	6.380	0.875	0.875	0.000	0.000	0.000	0.000
40	B	106	LEU	0	-0.013	-0.015	7.600	-2.613	-2.613	0.000	0.000	0.000	0.000
41	B	107	ASP	-1	-0.817	-0.901	6.384	23.742	23.742	0.000	0.000	0.000	0.000
42	B	108	PHE	0	0.012	-0.020	8.449	-1.327	-1.327	0.000	0.000	0.000	0.000
43	B	109	GLU	-1	-0.985	-0.977	10.041	19.447	19.447	0.000	0.000	0.000	0.000
44	B	110	ILE	0	0.053	0.021	6.945	-1.243	-1.243	0.000	0.000	0.000	0.000
45	B	111	ILE	0	0.001	0.006	10.411	-1.386	-1.386	0.000	0.000	0.000	0.000
46	B	112	ASN	0	-0.081	-0.064	12.921	-1.741	-1.741	0.000	0.000	0.000	0.000
47	B	113	TYR	0	-0.058	-0.044	12.807	-1.506	-1.506	0.000	0.000	0.000	0.000
48	B	114	TYR	0	0.073	0.044	13.970	-0.878	-0.878	0.000	0.000	0.000	0.000
49	B	115	LYS	1	0.872	0.902	15.721	-13.989	-13.989	0.000	0.000	0.000	0.000
50	B	116	LEU	0	-0.036	-0.018	18.362	-0.804	-0.804	0.000	0.000	0.000	0.000
51	B	117	LEU	0	0.007	0.030	16.606	-0.788	-0.788	0.000	0.000	0.000	0.000
52	B	118	TYR	0	0.018	0.011	19.942	-0.646	-0.646	0.000	0.000	0.000	0.000
53	B	119	THR	0	-0.091	-0.059	21.733	-0.689	-0.689	0.000	0.000	0.000	0.000
54	B	120	ARG	1	0.818	0.909	23.472	-11.419	-11.419	0.000	0.000	0.000	0.000
55	B	121	TYR	0	0.009	-0.021	23.107	-0.449	-0.449	0.000	0.000	0.000	0.000
56	B	122	LEU	0	0.009	0.001	25.119	-0.409	-0.409	0.000	0.000	0.000	0.000
57	B	123	ILE	0	-0.003	-0.004	27.735	-0.385	-0.385	0.000	0.000	0.000	0.000
58	B	124	MET	0	-0.025	0.022	27.005	-0.343	-0.343	0.000	0.000	0.000	0.000
59	B	125	LYS	1	0.796	0.884	27.360	-10.947	-10.947	0.000	0.000	0.000	0.000
60	B	126	ARG	1	0.885	0.949	30.877	-8.573	-8.573	0.000	0.000	0.000	0.000
61	B	127	ASP	-1	-0.862	-0.917	31.002	8.766	8.766	0.000	0.000	0.000	0.000
62	B	128	ILE	0	-0.001	-0.004	31.866	0.199	0.199	0.000	0.000	0.000	0.000
63	B	129	SER	0	0.022	-0.007	33.199	0.041	0.041	0.000	0.000	0.000	0.000
64	B	130	ALA	0	0.025	0.015	28.924	0.106	0.106	0.000	0.000	0.000	0.000
65	B	131	LEU	0	-0.019	-0.002	27.693	0.355	0.355	0.000	0.000	0.000	0.000
66	B	132	GLU	-1	-0.837	-0.920	29.045	8.358	8.358	0.000	0.000	0.000	0.000
67	B	133	GLU	-1	-0.864	-0.907	28.688	10.001	10.001	0.000	0.000	0.000	0.000
68	B	134	GLU	-1	-0.778	-0.875	22.922	12.269	12.269	0.000	0.000	0.000	0.000
69	B	135	LEU	0	0.022	0.019	25.258	0.336	0.336	0.000	0.000	0.000	0.000
70	B	136	ASP	-1	-0.772	-0.886	27.048	9.126	9.126	0.000	0.000	0.000	0.000
71	B	137	LYS	1	0.723	0.849	24.157	-10.744	-10.744	0.000	0.000	0.000	0.000
72	B	138	LEU	0	0.048	0.032	20.454	0.189	0.189	0.000	0.000	0.000	0.000
73	B	139	LYS	1	0.859	0.939	23.810	-8.689	-8.689	0.000	0.000	0.000	0.000
74	B	140	LYS	1	0.850	0.919	23.953	-11.197	-11.197	0.000	0.000	0.000	0.000
75	B	141	VAL	0	-0.043	-0.017	19.539	0.021	0.021	0.000	0.000	0.000	0.000
76	B	142	TYR	0	0.039	0.026	21.814	0.350	0.350	0.000	0.000	0.000	0.000
77	B	143	LYS	1	0.938	0.956	23.028	-9.715	-9.715	0.000	0.000	0.000	0.000
78	B	144	LYS	1	0.958	0.977	18.244	-13.410	-13.410	0.000	0.000	0.000	0.000
79	B	145	TYR	0	-0.006	0.017	18.169	0.677	0.677	0.000	0.000	0.000	0.000
80	B	146	SER	0	0.125	0.062	16.185	-0.823	-0.823	0.000	0.000	0.000	0.000
81	B	147	PRO	0	0.032	0.003	18.241	-0.426	-0.426	0.000	0.000	0.000	0.000
82	B	148	PHE	0	0.092	0.062	17.745	-0.533	-0.533	0.000	0.000	0.000	0.000
83	B	149	GLN	0	0.032	0.011	14.010	-0.821	-0.821	0.000	0.000	0.000	0.000
84	B	150	LYS	1	0.777	0.873	19.619	-12.728	-12.728	0.000	0.000	0.000	0.000
85	B	151	LEU	0	0.009	0.020	23.055	-0.462	-0.462	0.000	0.000	0.000	0.000
86	B	152	LEU	0	0.049	0.020	19.351	-0.450	-0.450	0.000	0.000	0.000	0.000
87	B	153	TYR	0	0.007	0.017	23.401	-0.460	-0.460	0.000	0.000	0.000	0.000
88	B	154	MET	0	-0.072	-0.030	24.923	-0.412	-0.412	0.000	0.000	0.000	0.000
89	B	155	TYR	0	0.014	-0.014	26.250	-0.525	-0.525	0.000	0.000	0.000	0.000
90	B	156	GLY	0	0.053	0.028	26.825	-0.275	-0.275	0.000	0.000	0.000	0.000
91	B	157	ARG	1	0.806	0.889	27.908	-9.670	-9.670	0.000	0.000	0.000	0.000
92	B	158	GLY	0	0.039	0.017	30.678	-0.319	-0.319	0.000	0.000	0.000	0.000
93	B	159	LEU	0	0.015	0.014	29.179	-0.288	-0.288	0.000	0.000	0.000	0.000
94	B	160	LEU	0	0.014	0.012	31.453	-0.210	-0.210	0.000	0.000	0.000	0.000
95	B	161	CYS	0	-0.087	-0.042	33.177	-0.280	-0.280	0.000	0.000	0.000	0.000
96	B	162	CYS	0	-0.048	-0.022	35.713	-0.258	-0.258	0.000	0.000	0.000	0.000
97	B	163	LEU	0	-0.021	-0.017	34.052	-0.194	-0.194	0.000	0.000	0.000	0.000
98	B	164	GLN	0	-0.032	-0.002	36.780	-0.192	-0.192	0.000	0.000	0.000	0.000
99	B	165	TYR	0	-0.014	-0.007	39.247	-0.228	-0.228	0.000	0.000	0.000	0.000
100	B	166	ARG	1	0.893	0.959	38.506	-7.674	-7.674	0.000	0.000	0.000	0.000
101	B	167	TRP	0	0.065	0.007	38.818	0.214	0.214	0.000	0.000	0.000	0.000
102	B	168	LYS	1	0.872	0.935	40.535	-7.142	-7.142	0.000	0.000	0.000	0.000
103	B	169	ASP	-1	-0.878	-0.950	38.221	7.386	7.386	0.000	0.000	0.000	0.000
104	B	170	GLY	0	-0.007	-0.018	35.858	0.216	0.216	0.000	0.000	0.000	0.000
105	B	171	LEU	0	0.039	0.020	35.773	0.249	0.249	0.000	0.000	0.000	0.000
106	B	172	ASP	-1	-0.848	-0.918	36.967	7.668	7.668	0.000	0.000	0.000	0.000
107	B	173	TYR	0	-0.073	-0.046	31.439	0.257	0.257	0.000	0.000	0.000	0.000
108	B	174	LEU	0	0.024	0.029	32.153	0.317	0.317	0.000	0.000	0.000	0.000
109	B	175	LEU	0	0.035	0.015	33.184	0.170	0.170	0.000	0.000	0.000	0.000
110	B	176	LYS	1	0.902	0.947	31.679	-8.205	-8.205	0.000	0.000	0.000	0.000
111	B	177	THR	0	-0.034	-0.030	27.867	0.350	0.350	0.000	0.000	0.000	0.000
112	B	178	GLU	-1	-0.814	-0.898	29.414	8.801	8.801	0.000	0.000	0.000	0.000
113	B	179	VAL	0	-0.047	-0.019	31.072	0.166	0.166	0.000	0.000	0.000	0.000
114	B	180	MET	0	0.026	0.014	25.218	0.163	0.163	0.000	0.000	0.000	0.000
115	B	181	ALA	0	-0.015	0.007	26.462	0.441	0.441	0.000	0.000	0.000	0.000
116	B	182	LYS	1	0.998	0.991	27.244	-8.797	-8.797	0.000	0.000	0.000	0.000
117	B	183	GLU	-1	-1.011	-1.008	27.962	9.883	9.883	0.000	0.000	0.000	0.000
118	B	184	GLN	0	-0.106	-0.067	21.956	0.699	0.699	0.000	0.000	0.000	0.000
119	B	185	GLY	0	-0.006	0.008	24.007	0.453	0.453	0.000	0.000	0.000	0.000
120	B	186	TYR	0	-0.034	-0.022	23.032	0.278	0.278	0.000	0.000	0.000	0.000
121	B	187	HIS	0	0.016	-0.009	25.659	-0.677	-0.677	0.000	0.000	0.000	0.000
122	B	188	GLU	-1	-0.734	-0.835	26.586	11.192	11.192	0.000	0.000	0.000	0.000
123	B	189	THR	0	0.019	-0.016	29.132	-0.237	-0.237	0.000	0.000	0.000	0.000
124	B	190	GLY	0	0.011	0.007	31.274	-0.286	-0.286	0.000	0.000	0.000	0.000
125	B	191	LEU	0	-0.014	0.007	29.604	-0.200	-0.200	0.000	0.000	0.000	0.000
126	B	192	TYR	0	-0.017	-0.026	32.142	-0.190	-0.190	0.000	0.000	0.000	0.000
127	B	193	TYR	0	-0.008	-0.011	35.252	-0.233	-0.233	0.000	0.000	0.000	0.000
128	B	194	ASN	0	-0.002	-0.011	32.146	-0.378	-0.378	0.000	0.000	0.000	0.000
129	B	195	ILE	0	-0.018	-0.004	34.202	-0.195	-0.195	0.000	0.000	0.000	0.000
130	B	196	ALA	0	0.024	0.014	37.481	-0.218	-0.218	0.000	0.000	0.000	0.000
131	B	197	LEU	0	-0.007	0.015	38.327	-0.223	-0.223	0.000	0.000	0.000	0.000
132	B	198	ALA	0	0.009	0.001	38.738	-0.168	-0.168	0.000	0.000	0.000	0.000
133	B	199	TYR	0	0.002	-0.018	40.440	-0.206	-0.206	0.000	0.000	0.000	0.000
134	B	200	THR	0	-0.016	-0.020	43.465	-0.193	-0.193	0.000	0.000	0.000	0.000
135	B	201	HIS	0	-0.063	-0.037	42.536	-0.219	-0.219	0.000	0.000	0.000	0.000
136	B	202	LEU	0	-0.103	-0.044	43.341	-0.049	-0.049	0.000	0.000	0.000	0.000
137	B	203	ASP	-1	-0.919	-0.944	47.059	5.842	5.842	0.000	0.000	0.000	0.000
138	B	204	ILE	0	-0.033	-0.009	45.621	-0.072	-0.072	0.000	0.000	0.000	0.000
139	B	205	HIS	0	0.049	0.021	47.173	0.135	0.135	0.000	0.000	0.000	0.000
140	B	206	HIS	0	0.012	-0.004	48.150	0.138	0.138	0.000	0.000	0.000	0.000
141	B	207	LEU	0	-0.013	0.000	43.662	0.073	0.073	0.000	0.000	0.000	0.000
142	B	208	ALA	0	0.031	0.018	43.441	0.185	0.185	0.000	0.000	0.000	0.000
143	B	209	ILE	0	0.007	0.000	43.824	0.150	0.150	0.000	0.000	0.000	0.000
144	B	210	HIS	0	-0.024	-0.004	40.648	-0.042	-0.042	0.000	0.000	0.000	0.000
145	B	211	PHE	0	0.029	-0.002	37.988	0.099	0.099	0.000	0.000	0.000	0.000
146	B	212	VAL	0	-0.009	-0.005	39.663	0.213	0.213	0.000	0.000	0.000	0.000
147	B	213	ASN	0	-0.031	-0.003	41.523	0.054	0.054	0.000	0.000	0.000	0.000
148	B	214	MET	0	0.030	0.026	36.964	0.066	0.066	0.000	0.000	0.000	0.000
149	B	215	ALA	0	-0.017	-0.004	36.776	0.224	0.224	0.000	0.000	0.000	0.000
150	B	216	LEU	0	-0.030	-0.019	37.666	0.132	0.132	0.000	0.000	0.000	0.000
151	B	217	GLU	-1	-0.940	-0.981	39.500	7.602	7.602	0.000	0.000	0.000	0.000
152	B	218	GLY	0	0.033	0.016	35.454	0.103	0.103	0.000	0.000	0.000	0.000
153	B	219	PHE	0	0.004	-0.033	33.285	0.166	0.166	0.000	0.000	0.000	0.000
154	B	220	ARG	1	0.870	0.930	36.796	-7.221	-7.221	0.000	0.000	0.000	0.000
155	B	221	SER	0	-0.013	0.004	34.531	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	222	GLU	-1	-0.858	-0.892	31.778	10.017	10.017	0.000	0.000	0.000	0.000
157	B	223	ALA	0	-0.015	-0.003	34.282	0.091	0.091	0.000	0.000	0.000	0.000
158	B	224	LYS	1	0.840	0.925	30.578	-10.039	-10.039	0.000	0.000	0.000	0.000
159	B	225	ALA	0	0.030	0.001	36.996	-0.079	-0.079	0.000	0.000	0.000	0.000
160	B	226	ARG	1	0.886	0.945	35.988	-8.456	-8.456	0.000	0.000	0.000	0.000
161	B	227	ASN	0	0.003	-0.002	34.368	-0.174	-0.174	0.000	0.000	0.000	0.000
162	B	228	ILE	0	0.017	0.021	38.635	-0.120	-0.120	0.000	0.000	0.000	0.000
163	B	229	ILE	0	0.020	0.006	41.594	-0.160	-0.160	0.000	0.000	0.000	0.000
164	B	230	ASN	0	0.015	0.001	38.904	-0.242	-0.242	0.000	0.000	0.000	0.000
165	B	231	CYS	0	-0.037	0.001	40.044	0.005	0.005	0.000	0.000	0.000	0.000
166	B	232	GLN	0	0.044	0.010	42.780	-0.062	-0.062	0.000	0.000	0.000	0.000
167	B	233	ILE	0	0.014	0.005	45.500	-0.154	-0.154	0.000	0.000	0.000	0.000
168	B	234	LEU	0	0.008	0.010	42.177	-0.107	-0.107	0.000	0.000	0.000	0.000
169	B	235	ILE	0	0.005	0.014	45.583	-0.119	-0.119	0.000	0.000	0.000	0.000
170	B	236	ALA	0	0.005	0.007	48.378	-0.136	-0.136	0.000	0.000	0.000	0.000
171	B	237	VAL	0	0.004	0.022	49.128	-0.152	-0.152	0.000	0.000	0.000	0.000
172	B	238	SER	0	0.041	0.023	49.122	-0.128	-0.128	0.000	0.000	0.000	0.000
173	B	239	TYR	0	-0.015	-0.033	51.178	-0.140	-0.140	0.000	0.000	0.000	0.000
174	B	240	THR	0	-0.079	-0.052	54.013	-0.174	-0.174	0.000	0.000	0.000	0.000
175	B	241	GLU	-1	-0.933	-0.971	51.299	5.932	5.932	0.000	0.000	0.000	0.000
176	B	242	LYS	1	0.882	0.939	55.344	-5.486	-5.486	0.000	0.000	0.000	0.000
177	B	243	GLY	0	0.029	0.010	56.994	0.022	0.022	0.000	0.000	0.000	0.000
178	B	244	GLN	0	-0.034	-0.006	57.912	-0.076	-0.076	0.000	0.000	0.000	0.000
179	B	245	TYR	0	0.110	0.049	58.426	0.013	0.013	0.000	0.000	0.000	0.000
180	B	246	GLU	-1	-0.831	-0.912	58.749	5.118	5.118	0.000	0.000	0.000	0.000
181	B	247	GLU	-1	-0.927	-0.951	53.009	5.959	5.959	0.000	0.000	0.000	0.000
182	B	248	ALA	0	0.125	0.072	54.076	0.086	0.086	0.000	0.000	0.000	0.000
183	B	249	LEU	0	-0.045	-0.027	54.596	0.070	0.070	0.000	0.000	0.000	0.000
184	B	250	LYS	1	0.746	0.855	55.932	-5.512	-5.512	0.000	0.000	0.000	0.000
185	B	251	MET	0	0.025	0.031	48.788	0.112	0.112	0.000	0.000	0.000	0.000
186	B	252	TYR	0	0.046	-0.018	50.584	0.080	0.080	0.000	0.000	0.000	0.000
187	B	253	GLU	-1	-0.795	-0.860	52.752	5.527	5.527	0.000	0.000	0.000	0.000
188	B	254	SER	0	-0.064	-0.040	49.760	0.039	0.039	0.000	0.000	0.000	0.000
189	B	255	ILE	0	-0.032	-0.008	47.601	0.152	0.152	0.000	0.000	0.000	0.000
190	B	256	LEU	0	-0.009	-0.010	49.809	0.055	0.055	0.000	0.000	0.000	0.000
191	B	257	ARG	1	0.826	0.896	52.630	-5.657	-5.657	0.000	0.000	0.000	0.000
192	B	258	GLU	-1	-0.760	-0.826	45.337	7.139	7.139	0.000	0.000	0.000	0.000
193	B	259	ALA	0	0.018	0.019	47.967	-0.040	-0.040	0.000	0.000	0.000	0.000
194	B	260	THR	0	-0.048	-0.041	41.464	0.071	0.071	0.000	0.000	0.000	0.000
195	B	261	SER	0	-0.028	-0.010	44.209	-0.061	-0.061	0.000	0.000	0.000	0.000
196	B	262	PHE	0	0.018	-0.002	39.509	0.224	0.224	0.000	0.000	0.000	0.000
197	B	263	ALA	0	0.021	0.007	38.646	-0.160	-0.160	0.000	0.000	0.000	0.000
198	B	264	ASP	-1	-0.773	-0.889	40.553	7.575	7.575	0.000	0.000	0.000	0.000
199	B	265	LYS	1	0.781	0.877	42.944	-6.957	-6.957	0.000	0.000	0.000	0.000
200	B	266	ASP	-1	-0.790	-0.889	44.729	6.707	6.707	0.000	0.000	0.000	0.000
201	B	267	VAL	0	0.054	0.026	44.713	-0.149	-0.149	0.000	0.000	0.000	0.000
202	B	268	LEU	0	0.000	-0.003	42.251	-0.094	-0.094	0.000	0.000	0.000	0.000
203	B	269	LEU	0	-0.005	0.005	46.446	-0.127	-0.127	0.000	0.000	0.000	0.000
204	B	270	ALA	0	0.029	0.021	49.735	-0.148	-0.148	0.000	0.000	0.000	0.000
205	B	271	ILE	0	0.023	0.031	47.671	-0.147	-0.147	0.000	0.000	0.000	0.000
206	B	272	THR	0	-0.012	-0.013	49.207	-0.096	-0.096	0.000	0.000	0.000	0.000
207	B	273	LEU	0	-0.058	-0.034	51.672	-0.119	-0.119	0.000	0.000	0.000	0.000
208	B	274	SER	0	0.018	0.015	53.473	-0.096	-0.096	0.000	0.000	0.000	0.000
209	B	275	ASN	0	0.041	0.033	51.491	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	276	MET	0	-0.020	-0.005	54.612	-0.113	-0.113	0.000	0.000	0.000	0.000
211	B	277	GLY	0	0.028	0.017	57.640	-0.118	-0.118	0.000	0.000	0.000	0.000
212	B	278	SER	0	0.010	-0.019	57.560	-0.076	-0.076	0.000	0.000	0.000	0.000
213	B	279	ILE	0	-0.048	-0.014	56.287	-0.111	-0.111	0.000	0.000	0.000	0.000
214	B	280	TYR	0	-0.013	-0.026	60.470	-0.143	-0.143	0.000	0.000	0.000	0.000
215	B	281	TYR	0	0.011	0.012	62.978	-0.133	-0.133	0.000	0.000	0.000	0.000
216	B	282	LYS	1	0.902	0.949	62.552	-5.073	-5.073	0.000	0.000	0.000	0.000
217	B	283	LYS	1	0.770	0.875	62.934	-5.088	-5.088	0.000	0.000	0.000	0.000
218	B	284	GLY	0	-0.001	0.000	66.326	-0.067	-0.067	0.000	0.000	0.000	0.000
219	B	285	LYS	1	0.850	0.935	66.900	-4.692	-4.692	0.000	0.000	0.000	0.000
220	B	286	TYR	0	0.104	0.039	67.015	0.045	0.045	0.000	0.000	0.000	0.000
221	B	287	GLN	0	0.091	0.043	67.450	0.092	0.092	0.000	0.000	0.000	0.000
222	B	288	GLN	0	-0.014	-0.012	64.528	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	289	ALA	0	0.005	0.001	62.879	0.074	0.074	0.000	0.000	0.000	0.000
224	B	290	LYS	1	0.812	0.899	62.633	-4.528	-4.528	0.000	0.000	0.000	0.000
225	B	291	LYS	1	0.809	0.890	61.309	-5.155	-5.155	0.000	0.000	0.000	0.000
226	B	292	TYR	0	0.007	-0.002	58.118	0.035	0.035	0.000	0.000	0.000	0.000
227	B	293	TYR	0	-0.016	-0.046	58.359	0.061	0.061	0.000	0.000	0.000	0.000
228	B	294	LEU	0	0.011	0.013	59.006	0.065	0.065	0.000	0.000	0.000	0.000
229	B	295	ASP	-1	-0.800	-0.869	57.389	5.368	5.368	0.000	0.000	0.000	0.000
230	B	296	SER	0	-0.032	-0.034	54.018	0.097	0.097	0.000	0.000	0.000	0.000
231	B	297	LEU	0	-0.001	-0.023	54.583	0.099	0.099	0.000	0.000	0.000	0.000
232	B	298	GLN	0	-0.081	-0.041	56.288	0.004	0.004	0.000	0.000	0.000	0.000
233	B	299	LEU	0	-0.049	-0.013	50.946	0.081	0.081	0.000	0.000	0.000	0.000
234	B	300	GLN	0	-0.047	-0.043	50.752	0.207	0.207	0.000	0.000	0.000	0.000
235	B	301	LYS	1	0.780	0.882	44.817	-6.986	-6.986	0.000	0.000	0.000	0.000
236	B	302	GLN	0	-0.068	-0.045	44.593	0.078	0.078	0.000	0.000	0.000	0.000
237	B	303	ILE	0	0.029	0.015	50.039	-0.106	-0.106	0.000	0.000	0.000	0.000
238	B	304	ASP	-1	-0.806	-0.889	48.410	6.275	6.275	0.000	0.000	0.000	0.000
239	B	305	LEU	0	0.014	-0.008	49.273	-0.121	-0.121	0.000	0.000	0.000	0.000
240	B	306	ASN	0	-0.012	-0.012	48.254	-0.156	-0.156	0.000	0.000	0.000	0.000
241	B	307	TYR	0	0.033	0.047	52.198	-0.152	-0.152	0.000	0.000	0.000	0.000
242	B	308	LEU	0	0.000	-0.006	54.258	-0.132	-0.132	0.000	0.000	0.000	0.000
243	B	309	ASP	-1	-0.818	-0.892	54.725	5.489	5.489	0.000	0.000	0.000	0.000
244	B	310	THR	0	-0.011	-0.019	55.155	-0.109	-0.109	0.000	0.000	0.000	0.000
245	B	311	ILE	0	-0.010	0.002	57.739	-0.107	-0.107	0.000	0.000	0.000	0.000
246	B	312	TYR	0	-0.019	-0.009	60.007	-0.113	-0.113	0.000	0.000	0.000	0.000
247	B	313	GLU	-1	-0.796	-0.864	57.616	5.340	5.340	0.000	0.000	0.000	0.000
248	B	314	MET	0	-0.026	-0.008	61.630	-0.071	-0.071	0.000	0.000	0.000	0.000
249	B	315	ALA	0	0.025	0.013	63.428	-0.090	-0.090	0.000	0.000	0.000	0.000
250	B	316	LEU	0	-0.009	0.000	64.017	-0.098	-0.098	0.000	0.000	0.000	0.000
251	B	317	VAL	0	-0.070	-0.039	64.448	-0.074	-0.074	0.000	0.000	0.000	0.000
252	B	318	CYS	0	-0.033	-0.018	67.419	-0.040	-0.040	0.000	0.000	0.000	0.000
253	B	319	ILE	0	-0.017	-0.004	69.333	-0.075	-0.075	0.000	0.000	0.000	0.000
254	B	320	LYS	1	0.830	0.922	69.398	-4.555	-4.555	0.000	0.000	0.000	0.000
255	B	321	LEU	0	-0.074	-0.034	69.611	-0.022	-0.022	0.000	0.000	0.000	0.000
256	B	322	GLU	-1	-0.896	-0.940	73.521	4.064	4.064	0.000	0.000	0.000	0.000
257	B	323	GLU	-1	-0.796	-0.881	70.536	4.500	4.500	0.000	0.000	0.000	0.000
258	B	324	LEU	0	0.021	-0.005	72.412	0.070	0.070	0.000	0.000	0.000	0.000
259	B	325	GLU	-1	-0.786	-0.872	72.975	4.243	4.243	0.000	0.000	0.000	0.000
260	B	326	GLU	-1	-0.886	-0.914	68.979	4.642	4.642	0.000	0.000	0.000	0.000
261	B	327	ALA	0	0.006	0.002	68.415	0.078	0.078	0.000	0.000	0.000	0.000
262	B	328	ARG	1	0.873	0.921	68.243	-4.170	-4.170	0.000	0.000	0.000	0.000
263	B	329	THR	0	-0.038	-0.036	66.845	0.055	0.055	0.000	0.000	0.000	0.000
264	B	330	LEU	0	-0.041	-0.028	63.001	0.078	0.078	0.000	0.000	0.000	0.000
265	B	331	ILE	0	0.027	0.009	63.994	0.081	0.081	0.000	0.000	0.000	0.000
266	B	332	ASP	-1	-0.809	-0.898	64.805	4.611	4.611	0.000	0.000	0.000	0.000
267	B	333	LYS	1	0.903	0.956	62.286	-4.848	-4.848	0.000	0.000	0.000	0.000
268	B	334	GLY	0	0.029	0.025	60.446	0.092	0.092	0.000	0.000	0.000	0.000
269	B	335	ILE	0	-0.010	-0.015	60.408	0.074	0.074	0.000	0.000	0.000	0.000
270	B	336	ASP	-1	-0.879	-0.933	61.513	5.064	5.064	0.000	0.000	0.000	0.000
271	B	337	ALA	0	0.013	0.007	57.117	0.072	0.072	0.000	0.000	0.000	0.000
272	B	338	ALA	0	-0.003	-0.008	56.742	0.101	0.101	0.000	0.000	0.000	0.000
273	B	339	LYS	1	0.819	0.892	57.734	-4.867	-4.867	0.000	0.000	0.000	0.000
274	B	340	GLN	0	-0.080	-0.030	54.818	0.072	0.072	0.000	0.000	0.000	0.000
275	B	341	GLU	-1	-0.817	-0.876	49.952	6.348	6.348	0.000	0.000	0.000	0.000
276	B	342	GLU	-1	-0.850	-0.920	52.536	5.471	5.471	0.000	0.000	0.000	0.000
277	B	343	ARG	1	0.764	0.851	45.851	-6.481	-6.481	0.000	0.000	0.000	0.000
278	B	344	PHE	0	0.011	0.007	51.433	0.041	0.041	0.000	0.000	0.000	0.000
279	B	345	ASN	0	0.011	0.003	54.322	-0.168	-0.168	0.000	0.000	0.000	0.000
280	B	346	ALA	0	0.001	-0.005	56.049	-0.095	-0.095	0.000	0.000	0.000	0.000
281	B	347	LYS	1	0.853	0.907	54.842	-5.672	-5.672	0.000	0.000	0.000	0.000
282	B	348	LEU	0	0.022	0.026	58.550	-0.090	-0.090	0.000	0.000	0.000	0.000
283	B	349	TYR	0	-0.007	-0.040	60.849	-0.065	-0.065	0.000	0.000	0.000	0.000
284	B	350	LEU	0	-0.009	0.008	59.916	-0.086	-0.086	0.000	0.000	0.000	0.000
285	B	351	LEU	0	0.004	-0.004	60.232	-0.081	-0.081	0.000	0.000	0.000	0.000
286	B	352	LEU	0	0.006	0.013	64.096	-0.085	-0.085	0.000	0.000	0.000	0.000
287	B	353	MET	0	-0.063	-0.025	66.027	-0.065	-0.065	0.000	0.000	0.000	0.000
288	B	354	LEU	0	-0.017	0.003	65.690	-0.074	-0.074	0.000	0.000	0.000	0.000
289	B	355	ARG	1	0.776	0.862	68.383	-4.455	-4.455	0.000	0.000	0.000	0.000
290	B	356	TYR	0	0.016	-0.020	70.301	-0.059	-0.059	0.000	0.000	0.000	0.000
291	B	357	LYS	1	0.758	0.884	71.381	-4.441	-4.441	0.000	0.000	0.000	0.000
292	B	358	TYR	0	-0.030	-0.023	70.857	-0.026	-0.026	0.000	0.000	0.000	0.000
293	B	359	PHE	0	-0.042	-0.017	71.398	-0.031	-0.031	0.000	0.000	0.000	0.000
294	B	360	GLU	-1	-0.818	-0.875	74.281	4.199	4.199	0.000	0.000	0.000	0.000
295	B	361	GLU	-1	-0.846	-0.909	77.043	3.793	3.793	0.000	0.000	0.000	0.000
296	B	362	ALA	0	0.048	0.008	77.694	0.038	0.038	0.000	0.000	0.000	0.000
297	B	363	LYS	1	0.743	0.853	78.274	-3.831	-3.831	0.000	0.000	0.000	0.000
298	B	364	ASP	-1	-0.806	-0.905	77.159	3.972	3.972	0.000	0.000	0.000	0.000
299	B	365	TYR	0	-0.022	-0.024	70.435	0.073	0.073	0.000	0.000	0.000	0.000
300	B	366	LYS	1	0.898	0.947	73.552	-3.965	-3.965	0.000	0.000	0.000	0.000
301	B	367	ALA	0	-0.025	-0.005	74.660	0.030	0.030	0.000	0.000	0.000	0.000
302	B	368	PHE	0	0.068	0.034	66.678	0.031	0.031	0.000	0.000	0.000	0.000
303	B	369	LEU	0	0.027	0.002	69.501	0.068	0.068	0.000	0.000	0.000	0.000
304	B	370	GLU	-1	-0.810	-0.889	70.036	4.161	4.161	0.000	0.000	0.000	0.000
305	B	371	ASN	0	-0.105	-0.062	71.729	-0.007	-0.007	0.000	0.000	0.000	0.000
306	B	372	GLU	-1	-0.854	-0.899	67.602	4.623	4.623	0.000	0.000	0.000	0.000
307	B	373	ALA	0	0.001	0.002	65.796	0.079	0.079	0.000	0.000	0.000	0.000
308	B	374	ILE	0	-0.019	-0.011	65.145	0.077	0.077	0.000	0.000	0.000	0.000
309	B	375	PRO	0	-0.082	-0.031	65.407	0.068	0.068	0.000	0.000	0.000	0.000
310	B	376	LEU	0	0.046	0.039	60.293	0.058	0.058	0.000	0.000	0.000	0.000
311	B	377	TYR	0	-0.023	-0.036	59.709	0.070	0.070	0.000	0.000	0.000	0.000
312	B	378	LYS	1	0.940	0.977	60.702	-4.730	-4.730	0.000	0.000	0.000	0.000
313	B	379	SER	0	-0.039	-0.008	56.496	0.061	0.061	0.000	0.000	0.000	0.000
314	B	380	ALA	0	-0.034	-0.025	54.382	0.071	0.071	0.000	0.000	0.000	0.000
315	B	381	GLY	0	0.054	0.040	55.909	0.076	0.076	0.000	0.000	0.000	0.000
316	B	382	ASN	0	-0.061	-0.049	54.906	-0.032	-0.032	0.000	0.000	0.000	0.000
317	B	383	LYS	1	0.969	0.995	51.732	-5.811	-5.811	0.000	0.000	0.000	0.000
318	B	384	ILE	0	0.012	-0.002	57.796	-0.096	-0.096	0.000	0.000	0.000	0.000
319	B	385	GLU	-1	-0.852	-0.927	57.349	5.306	5.306	0.000	0.000	0.000	0.000
320	B	386	LEU	0	0.034	0.021	61.122	-0.097	-0.097	0.000	0.000	0.000	0.000
321	B	387	LYS	1	0.919	0.951	62.546	-5.010	-5.010	0.000	0.000	0.000	0.000
322	B	388	LYS	1	0.853	0.932	63.822	-4.701	-4.701	0.000	0.000	0.000	0.000
323	B	389	VAL	0	0.029	0.011	65.263	-0.085	-0.085	0.000	0.000	0.000	0.000
324	B	390	TYR	0	0.011	-0.003	66.219	-0.095	-0.095	0.000	0.000	0.000	0.000
325	B	391	VAL	0	-0.013	-0.017	67.524	-0.074	-0.074	0.000	0.000	0.000	0.000
326	B	392	GLU	-1	-0.744	-0.826	68.888	4.386	4.386	0.000	0.000	0.000	0.000
327	B	393	LEU	0	0.010	0.015	71.297	-0.081	-0.081	0.000	0.000	0.000	0.000
328	B	394	ALA	0	-0.008	0.004	72.933	-0.077	-0.077	0.000	0.000	0.000	0.000
329	B	395	GLU	-1	-0.836	-0.910	70.932	4.348	4.348	0.000	0.000	0.000	0.000
330	B	396	HIS	0	0.021	0.022	75.300	-0.048	-0.048	0.000	0.000	0.000	0.000
331	B	397	PHE	0	-0.003	-0.016	76.647	-0.071	-0.071	0.000	0.000	0.000	0.000
332	B	398	SER	0	-0.053	-0.044	77.506	-0.054	-0.054	0.000	0.000	0.000	0.000
333	B	399	SER	0	-0.059	-0.027	79.180	-0.058	-0.058	0.000	0.000	0.000	0.000
334	B	400	LEU	0	-0.004	0.000	81.042	-0.055	-0.055	0.000	0.000	0.000	0.000
335	B	401	SER	0	-0.061	-0.028	83.446	-0.073	-0.073	0.000	0.000	0.000	0.000
336	B	402	ARG	1	0.828	0.898	82.964	-3.779	-3.779	0.000	0.000	0.000	0.000
337	B	403	PHE	0	0.054	-0.007	81.066	0.050	0.050	0.000	0.000	0.000	0.000
338	B	404	GLU	-1	-0.938	-0.940	80.865	3.777	3.777	0.000	0.000	0.000	0.000
339	B	405	GLU	-1	-0.789	-0.896	78.756	3.874	3.874	0.000	0.000	0.000	0.000
340	B	406	SER	0	-0.052	-0.022	77.097	0.066	0.066	0.000	0.000	0.000	0.000
341	B	407	ASN	0	0.042	0.000	75.997	0.093	0.093	0.000	0.000	0.000	0.000
342	B	408	ARG	1	0.830	0.935	74.802	-4.100	-4.100	0.000	0.000	0.000	0.000
343	B	409	TYR	0	-0.036	-0.055	71.483	0.063	0.063	0.000	0.000	0.000	0.000
344	B	410	TYR	0	0.027	-0.002	71.472	0.094	0.094	0.000	0.000	0.000	0.000
345	B	411	ARG	1	0.905	0.968	71.395	-4.069	-4.069	0.000	0.000	0.000	0.000
346	B	412	LEU	0	0.043	0.032	69.190	0.052	0.052	0.000	0.000	0.000	0.000
347	B	413	VAL	0	-0.040	-0.018	66.831	0.089	0.089	0.000	0.000	0.000	0.000
348	B	414	ILE	0	-0.029	-0.014	66.165	0.075	0.075	0.000	0.000	0.000	0.000
349	B	415	ASP	-1	-0.890	-0.945	65.962	4.541	4.541	0.000	0.000	0.000	0.000
350	B	416	LEU	0	-0.064	-0.026	61.333	0.071	0.071	0.000	0.000	0.000	0.000
351	B	417	MET	0	-0.065	-0.016	61.639	0.112	0.112	0.000	0.000	0.000	0.000
352	B	418	ASN	0	-0.037	-0.005	60.188	0.118	0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:67:ASP)