FMO DATABASE

FMODB ID: 85M7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5758211.112626
FMO2-HF: Nuclear repulsion	5611655.557489
FMO2-HF: Total energy	-146555.555137
FMO2-MP2: Total energy	-146983.036155

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.
100.91	105.159	0.035	-1.575	-2.709	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 : -0.961 / q_NPA : -0.998

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	-0.901	-0.956	2.815	23.798	27.127	0.031	-1.405	-1.955	0.005
4	B	70	GLU	-1	-0.976	-0.985	3.712	48.422	49.231	0.005	-0.165	-0.649	0.000
5	B	71	ASP	-1	-0.828	-0.912	5.319	32.946	33.057	-0.001	-0.005	-0.105	0.000
6	B	72	VAL	0	0.051	0.017	7.915	-4.800	-4.800	0.000	0.000	0.000	0.000
7	B	73	LYS	1	0.888	0.951	7.978	-28.693	-28.693	0.000	0.000	0.000	0.000
8	B	74	GLY	0	0.043	0.018	9.617	-2.301	-2.301	0.000	0.000	0.000	0.000
9	B	75	LYS	1	0.880	0.949	11.402	-23.502	-23.502	0.000	0.000	0.000	0.000
10	B	76	LEU	0	-0.095	-0.059	11.489	-2.268	-2.268	0.000	0.000	0.000	0.000
11	B	77	ASP	-1	-0.835	-0.875	13.495	19.327	19.327	0.000	0.000	0.000	0.000
12	B	78	GLU	-1	-0.977	-0.986	15.576	18.491	18.491	0.000	0.000	0.000	0.000
13	B	79	TRP	0	-0.041	-0.034	17.104	-1.249	-1.249	0.000	0.000	0.000	0.000
14	B	80	LEU	0	0.001	0.006	18.424	-1.106	-1.106	0.000	0.000	0.000	0.000
15	B	81	ASN	0	0.024	0.002	19.496	-1.161	-1.161	0.000	0.000	0.000	0.000
16	B	82	ALA	0	-0.013	0.002	21.858	-0.757	-0.757	0.000	0.000	0.000	0.000
17	B	83	LEU	0	-0.017	-0.008	21.359	-0.806	-0.806	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.021	0.010	24.085	-0.647	-0.647	0.000	0.000	0.000	0.000
19	B	85	HIS	0	-0.041	-0.031	26.225	-0.789	-0.789	0.000	0.000	0.000	0.000
20	B	86	LEU	0	-0.061	-0.023	27.613	-0.427	-0.427	0.000	0.000	0.000	0.000
21	B	87	ASP	-1	-0.843	-0.916	26.328	11.110	11.110	0.000	0.000	0.000	0.000
22	B	88	LYS	1	0.976	0.949	26.725	-9.296	-9.296	0.000	0.000	0.000	0.000
23	B	89	GLN	0	-0.034	-0.010	27.340	0.081	0.081	0.000	0.000	0.000	0.000
24	B	90	GLN	0	0.029	0.005	23.435	0.745	0.745	0.000	0.000	0.000	0.000
25	B	91	VAL	0	-0.016	-0.006	22.650	0.545	0.545	0.000	0.000	0.000	0.000
26	B	92	GLU	-1	-0.846	-0.937	22.495	11.756	11.756	0.000	0.000	0.000	0.000
27	B	93	ARG	1	0.918	0.983	20.819	-14.483	-14.483	0.000	0.000	0.000	0.000
28	B	94	ILE	0	0.049	0.030	17.066	0.426	0.426	0.000	0.000	0.000	0.000
29	B	95	TYR	0	-0.025	-0.010	18.009	0.764	0.764	0.000	0.000	0.000	0.000
30	B	96	GLU	-1	-0.937	-0.969	19.347	13.317	13.317	0.000	0.000	0.000	0.000
31	B	97	GLU	-1	-0.904	-0.965	16.497	17.747	17.747	0.000	0.000	0.000	0.000
32	B	98	LEU	0	0.001	0.004	13.195	0.944	0.944	0.000	0.000	0.000	0.000
33	B	99	GLN	0	-0.039	-0.018	14.454	0.471	0.471	0.000	0.000	0.000	0.000
34	B	100	GLY	0	-0.050	-0.015	15.784	-0.226	-0.226	0.000	0.000	0.000	0.000
35	B	101	GLU	-1	-0.847	-0.934	10.708	24.656	24.656	0.000	0.000	0.000	0.000
36	B	102	MET	0	-0.040	-0.026	10.425	1.632	1.632	0.000	0.000	0.000	0.000
37	B	103	LYS	1	0.858	0.940	12.186	-16.798	-16.798	0.000	0.000	0.000	0.000
38	B	104	HIS	0	-0.006	-0.005	9.086	-1.200	-1.200	0.000	0.000	0.000	0.000
39	B	105	VAL	0	0.032	0.046	6.243	0.438	0.438	0.000	0.000	0.000	0.000
40	B	106	LEU	0	-0.028	-0.029	7.252	-2.520	-2.520	0.000	0.000	0.000	0.000
41	B	107	ASP	-1	-0.788	-0.892	6.611	25.633	25.633	0.000	0.000	0.000	0.000
42	B	108	PHE	0	-0.007	-0.021	8.670	-0.930	-0.930	0.000	0.000	0.000	0.000
43	B	109	GLU	-1	-0.988	-0.984	9.932	21.739	21.739	0.000	0.000	0.000	0.000
44	B	110	ILE	0	0.043	0.015	7.304	-0.708	-0.708	0.000	0.000	0.000	0.000
45	B	111	ILE	0	-0.035	-0.012	10.622	-1.198	-1.198	0.000	0.000	0.000	0.000
46	B	112	ASN	0	-0.052	-0.054	12.763	-1.400	-1.400	0.000	0.000	0.000	0.000
47	B	113	TYR	0	-0.091	-0.074	12.795	-1.663	-1.663	0.000	0.000	0.000	0.000
48	B	114	TYR	0	0.102	0.042	14.242	-1.122	-1.122	0.000	0.000	0.000	0.000
49	B	115	LYS	1	0.915	0.957	15.901	-15.159	-15.159	0.000	0.000	0.000	0.000
50	B	116	LEU	0	-0.002	0.001	18.543	-0.812	-0.812	0.000	0.000	0.000	0.000
51	B	117	LEU	0	0.036	0.074	16.684	-0.851	-0.851	0.000	0.000	0.000	0.000
52	B	118	TYR	0	0.024	0.018	20.053	-0.615	-0.615	0.000	0.000	0.000	0.000
53	B	119	THR	0	-0.093	-0.091	21.701	-0.622	-0.622	0.000	0.000	0.000	0.000
54	B	120	ARG	1	0.904	0.946	23.313	-11.620	-11.620	0.000	0.000	0.000	0.000
55	B	121	TYR	0	0.002	-0.011	23.261	-0.464	-0.464	0.000	0.000	0.000	0.000
56	B	122	LEU	0	-0.002	-0.002	25.124	-0.387	-0.387	0.000	0.000	0.000	0.000
57	B	123	ILE	0	-0.043	-0.013	27.678	-0.400	-0.400	0.000	0.000	0.000	0.000
58	B	124	MET	0	-0.035	0.009	27.136	-0.322	-0.322	0.000	0.000	0.000	0.000
59	B	125	LYS	1	0.788	0.895	28.261	-10.865	-10.865	0.000	0.000	0.000	0.000
60	B	126	ARG	1	0.921	0.961	30.902	-8.546	-8.546	0.000	0.000	0.000	0.000
61	B	127	ASP	-1	-0.842	-0.917	30.615	8.948	8.948	0.000	0.000	0.000	0.000
62	B	128	ILE	0	0.004	-0.005	31.630	0.201	0.201	0.000	0.000	0.000	0.000
63	B	129	SER	0	0.031	0.011	33.084	0.048	0.048	0.000	0.000	0.000	0.000
64	B	130	ALA	0	0.055	0.034	28.818	0.091	0.091	0.000	0.000	0.000	0.000
65	B	131	LEU	0	-0.040	-0.013	27.824	0.343	0.343	0.000	0.000	0.000	0.000
66	B	132	GLU	-1	-0.898	-0.977	29.057	8.487	8.487	0.000	0.000	0.000	0.000
67	B	133	GLU	-1	-0.891	-0.925	28.180	10.024	10.024	0.000	0.000	0.000	0.000
68	B	134	GLU	-1	-0.880	-0.964	23.585	11.895	11.895	0.000	0.000	0.000	0.000
69	B	135	LEU	0	-0.027	-0.015	25.617	0.320	0.320	0.000	0.000	0.000	0.000
70	B	136	ASP	-1	-0.896	-0.949	27.493	9.148	9.148	0.000	0.000	0.000	0.000
71	B	137	LYS	1	0.769	0.904	24.389	-10.837	-10.837	0.000	0.000	0.000	0.000
72	B	138	LEU	0	-0.019	-0.023	20.896	0.202	0.202	0.000	0.000	0.000	0.000
73	B	139	LYS	1	0.971	1.005	23.929	-8.816	-8.816	0.000	0.000	0.000	0.000
74	B	140	LYS	1	0.906	0.952	24.295	-11.205	-11.205	0.000	0.000	0.000	0.000
75	B	141	VAL	0	-0.051	-0.025	19.711	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	142	TYR	0	0.050	0.032	21.916	0.372	0.372	0.000	0.000	0.000	0.000
77	B	143	LYS	1	0.923	0.949	23.549	-9.949	-9.949	0.000	0.000	0.000	0.000
78	B	144	LYS	1	0.913	0.966	19.008	-13.088	-13.088	0.000	0.000	0.000	0.000
79	B	145	TYR	0	0.042	0.031	18.649	0.765	0.765	0.000	0.000	0.000	0.000
80	B	146	SER	0	0.102	0.051	16.753	-0.658	-0.658	0.000	0.000	0.000	0.000
81	B	147	PRO	0	0.048	0.005	18.899	-0.496	-0.496	0.000	0.000	0.000	0.000
82	B	148	PHE	0	0.097	0.067	18.588	-0.495	-0.495	0.000	0.000	0.000	0.000
83	B	149	GLN	0	0.056	0.014	15.542	-0.178	-0.178	0.000	0.000	0.000	0.000
84	B	150	LYS	1	0.833	0.917	20.098	-12.688	-12.688	0.000	0.000	0.000	0.000
85	B	151	LEU	0	0.018	0.012	23.378	-0.522	-0.522	0.000	0.000	0.000	0.000
86	B	152	LEU	0	0.042	0.018	19.905	-0.479	-0.479	0.000	0.000	0.000	0.000
87	B	153	TYR	0	-0.019	0.011	24.009	-0.466	-0.466	0.000	0.000	0.000	0.000
88	B	154	MET	0	-0.060	-0.035	25.509	-0.410	-0.410	0.000	0.000	0.000	0.000
89	B	155	TYR	0	0.020	0.020	26.670	-0.579	-0.579	0.000	0.000	0.000	0.000
90	B	156	GLY	0	0.039	0.016	27.276	-0.289	-0.289	0.000	0.000	0.000	0.000
91	B	157	ARG	1	0.890	0.935	28.338	-9.765	-9.765	0.000	0.000	0.000	0.000
92	B	158	GLY	0	0.035	0.024	31.139	-0.340	-0.340	0.000	0.000	0.000	0.000
93	B	159	LEU	0	0.039	0.013	29.854	-0.275	-0.275	0.000	0.000	0.000	0.000
94	B	160	LEU	0	0.019	0.026	31.835	-0.193	-0.193	0.000	0.000	0.000	0.000
95	B	161	CYS	0	-0.071	-0.038	33.592	-0.266	-0.266	0.000	0.000	0.000	0.000
96	B	162	CYS	0	-0.029	-0.011	36.047	-0.269	-0.269	0.000	0.000	0.000	0.000
97	B	163	LEU	0	-0.029	-0.016	34.308	-0.183	-0.183	0.000	0.000	0.000	0.000
98	B	164	GLN	0	-0.072	-0.022	36.405	-0.219	-0.219	0.000	0.000	0.000	0.000
99	B	165	TYR	0	-0.014	-0.006	39.358	-0.250	-0.250	0.000	0.000	0.000	0.000
100	B	166	ARG	1	0.893	0.959	38.985	-7.633	-7.633	0.000	0.000	0.000	0.000
101	B	167	TRP	0	0.085	0.023	39.676	0.228	0.228	0.000	0.000	0.000	0.000
102	B	168	LYS	1	0.933	0.972	41.005	-7.062	-7.062	0.000	0.000	0.000	0.000
103	B	169	ASP	-1	-0.895	-0.951	38.396	7.523	7.523	0.000	0.000	0.000	0.000
104	B	170	GLY	0	-0.014	-0.018	36.242	0.231	0.231	0.000	0.000	0.000	0.000
105	B	171	LEU	0	0.033	0.017	36.125	0.266	0.266	0.000	0.000	0.000	0.000
106	B	172	ASP	-1	-0.861	-0.932	37.451	7.782	7.782	0.000	0.000	0.000	0.000
107	B	173	TYR	0	-0.103	-0.056	32.506	0.265	0.265	0.000	0.000	0.000	0.000
108	B	174	LEU	0	0.026	0.028	32.476	0.323	0.323	0.000	0.000	0.000	0.000
109	B	175	LEU	0	0.028	0.022	33.622	0.161	0.161	0.000	0.000	0.000	0.000
110	B	176	LYS	1	0.912	0.954	31.974	-8.588	-8.588	0.000	0.000	0.000	0.000
111	B	177	THR	0	-0.024	-0.047	28.374	0.347	0.347	0.000	0.000	0.000	0.000
112	B	178	GLU	-1	-0.894	-0.948	29.536	8.976	8.976	0.000	0.000	0.000	0.000
113	B	179	VAL	0	-0.038	-0.021	31.264	0.168	0.168	0.000	0.000	0.000	0.000
114	B	180	MET	0	-0.032	-0.009	25.397	0.124	0.124	0.000	0.000	0.000	0.000
115	B	181	ALA	0	-0.001	0.009	26.624	0.382	0.382	0.000	0.000	0.000	0.000
116	B	182	LYS	1	0.989	1.009	27.544	-9.045	-9.045	0.000	0.000	0.000	0.000
117	B	183	GLU	-1	-1.018	-0.999	27.947	10.343	10.343	0.000	0.000	0.000	0.000
118	B	184	GLN	0	-0.075	-0.050	22.080	0.677	0.677	0.000	0.000	0.000	0.000
119	B	185	GLY	0	-0.019	0.001	23.977	0.453	0.453	0.000	0.000	0.000	0.000
120	B	186	TYR	0	-0.028	-0.026	22.160	0.467	0.467	0.000	0.000	0.000	0.000
121	B	187	HIS	0	0.012	-0.010	25.558	-0.729	-0.729	0.000	0.000	0.000	0.000
122	B	188	GLU	-1	-0.855	-0.943	26.236	11.807	11.807	0.000	0.000	0.000	0.000
123	B	189	THR	0	0.000	-0.038	28.702	-0.261	-0.261	0.000	0.000	0.000	0.000
124	B	190	GLY	0	-0.002	-0.004	30.954	-0.322	-0.322	0.000	0.000	0.000	0.000
125	B	191	LEU	0	-0.018	0.002	29.867	-0.244	-0.244	0.000	0.000	0.000	0.000
126	B	192	TYR	0	0.042	0.013	32.327	-0.202	-0.202	0.000	0.000	0.000	0.000
127	B	193	TYR	0	0.021	0.015	35.410	-0.319	-0.319	0.000	0.000	0.000	0.000
128	B	194	ASN	0	0.009	0.002	32.810	-0.444	-0.444	0.000	0.000	0.000	0.000
129	B	195	ILE	0	0.002	0.014	34.532	-0.209	-0.209	0.000	0.000	0.000	0.000
130	B	196	ALA	0	0.020	0.009	37.832	-0.230	-0.230	0.000	0.000	0.000	0.000
131	B	197	LEU	0	-0.028	0.003	38.802	-0.228	-0.228	0.000	0.000	0.000	0.000
132	B	198	ALA	0	-0.021	-0.017	39.007	-0.163	-0.163	0.000	0.000	0.000	0.000
133	B	199	TYR	0	0.004	-0.018	40.602	-0.221	-0.221	0.000	0.000	0.000	0.000
134	B	200	THR	0	-0.007	-0.022	43.777	-0.196	-0.196	0.000	0.000	0.000	0.000
135	B	201	HIS	0	-0.022	-0.005	43.116	-0.237	-0.237	0.000	0.000	0.000	0.000
136	B	202	LEU	0	-0.126	-0.054	43.239	-0.082	-0.082	0.000	0.000	0.000	0.000
137	B	203	ASP	-1	-0.909	-0.948	47.102	5.936	5.936	0.000	0.000	0.000	0.000
138	B	204	ILE	0	-0.056	-0.014	45.823	-0.095	-0.095	0.000	0.000	0.000	0.000
139	B	205	HIS	0	0.066	0.017	47.386	0.145	0.145	0.000	0.000	0.000	0.000
140	B	206	HIS	0	0.002	-0.018	48.246	0.153	0.153	0.000	0.000	0.000	0.000
141	B	207	LEU	0	0.003	0.003	43.995	0.072	0.072	0.000	0.000	0.000	0.000
142	B	208	ALA	0	0.039	0.024	43.623	0.190	0.190	0.000	0.000	0.000	0.000
143	B	209	ILE	0	0.005	-0.003	43.687	0.173	0.173	0.000	0.000	0.000	0.000
144	B	210	HIS	0	-0.015	0.000	40.516	-0.046	-0.046	0.000	0.000	0.000	0.000
145	B	211	PHE	0	0.021	0.002	37.459	0.103	0.103	0.000	0.000	0.000	0.000
146	B	212	VAL	0	-0.011	-0.004	39.577	0.223	0.223	0.000	0.000	0.000	0.000
147	B	213	ASN	0	-0.003	0.002	41.591	0.027	0.027	0.000	0.000	0.000	0.000
148	B	214	MET	0	0.021	0.023	36.681	0.060	0.060	0.000	0.000	0.000	0.000
149	B	215	ALA	0	-0.014	-0.004	36.591	0.227	0.227	0.000	0.000	0.000	0.000
150	B	216	LEU	0	-0.021	-0.014	37.397	0.138	0.138	0.000	0.000	0.000	0.000
151	B	217	GLU	-1	-0.953	-0.988	38.961	7.857	7.857	0.000	0.000	0.000	0.000
152	B	218	GLY	0	0.018	0.009	35.045	0.104	0.104	0.000	0.000	0.000	0.000
153	B	219	PHE	0	0.002	-0.029	33.476	0.178	0.178	0.000	0.000	0.000	0.000
154	B	220	ARG	1	0.895	0.946	36.479	-7.380	-7.380	0.000	0.000	0.000	0.000
155	B	221	SER	0	-0.034	0.000	33.899	-0.047	-0.047	0.000	0.000	0.000	0.000
156	B	222	GLU	-1	-0.855	-0.899	31.284	10.315	10.315	0.000	0.000	0.000	0.000
157	B	223	ALA	0	-0.026	0.000	33.838	0.078	0.078	0.000	0.000	0.000	0.000
158	B	224	LYS	1	0.918	0.988	30.615	-10.133	-10.133	0.000	0.000	0.000	0.000
159	B	225	ALA	0	0.045	0.000	36.575	-0.106	-0.106	0.000	0.000	0.000	0.000
160	B	226	ARG	1	0.940	0.978	35.609	-8.789	-8.789	0.000	0.000	0.000	0.000
161	B	227	ASN	0	-0.004	-0.015	34.987	-0.051	-0.051	0.000	0.000	0.000	0.000
162	B	228	ILE	0	0.019	0.027	38.555	-0.130	-0.130	0.000	0.000	0.000	0.000
163	B	229	ILE	0	0.030	0.010	41.232	-0.165	-0.165	0.000	0.000	0.000	0.000
164	B	230	ASN	0	0.030	0.014	39.099	-0.279	-0.279	0.000	0.000	0.000	0.000
165	B	231	CYS	0	-0.022	0.006	39.993	-0.027	-0.027	0.000	0.000	0.000	0.000
166	B	232	GLN	0	-0.003	-0.012	42.769	-0.108	-0.108	0.000	0.000	0.000	0.000
167	B	233	ILE	0	0.002	-0.001	45.360	-0.165	-0.165	0.000	0.000	0.000	0.000
168	B	234	LEU	0	0.023	0.011	42.388	-0.131	-0.131	0.000	0.000	0.000	0.000
169	B	235	ILE	0	0.007	0.016	45.191	-0.125	-0.125	0.000	0.000	0.000	0.000
170	B	236	ALA	0	0.003	0.012	48.187	-0.138	-0.138	0.000	0.000	0.000	0.000
171	B	237	VAL	0	0.029	0.062	49.319	-0.155	-0.155	0.000	0.000	0.000	0.000
172	B	238	SER	0	0.006	-0.006	49.188	-0.119	-0.119	0.000	0.000	0.000	0.000
173	B	239	TYR	0	-0.011	-0.023	50.516	-0.132	-0.132	0.000	0.000	0.000	0.000
174	B	240	THR	0	-0.108	-0.099	53.989	-0.164	-0.164	0.000	0.000	0.000	0.000
175	B	241	GLU	-1	-0.981	-0.976	51.724	6.008	6.008	0.000	0.000	0.000	0.000
176	B	242	LYS	1	0.907	0.949	55.751	-5.559	-5.559	0.000	0.000	0.000	0.000
177	B	243	GLY	0	0.007	0.004	56.781	0.052	0.052	0.000	0.000	0.000	0.000
178	B	244	GLN	0	-0.041	-0.007	58.573	-0.062	-0.062	0.000	0.000	0.000	0.000
179	B	245	TYR	0	0.138	0.049	58.246	0.024	0.024	0.000	0.000	0.000	0.000
180	B	246	GLU	-1	-0.882	-0.943	58.697	5.171	5.171	0.000	0.000	0.000	0.000
181	B	247	GLU	-1	-0.969	-0.979	53.306	6.017	6.017	0.000	0.000	0.000	0.000
182	B	248	ALA	0	0.099	0.054	54.242	0.096	0.096	0.000	0.000	0.000	0.000
183	B	249	LEU	0	-0.028	-0.025	54.547	0.075	0.075	0.000	0.000	0.000	0.000
184	B	250	LYS	1	0.898	0.956	55.672	-5.567	-5.567	0.000	0.000	0.000	0.000
185	B	251	MET	0	0.024	0.029	48.683	0.087	0.087	0.000	0.000	0.000	0.000
186	B	252	TYR	0	0.036	-0.009	50.844	0.075	0.075	0.000	0.000	0.000	0.000
187	B	253	GLU	-1	-0.949	-0.983	52.925	5.662	5.662	0.000	0.000	0.000	0.000
188	B	254	SER	0	-0.096	-0.053	49.593	0.033	0.033	0.000	0.000	0.000	0.000
189	B	255	ILE	0	-0.028	-0.007	47.996	0.120	0.120	0.000	0.000	0.000	0.000
190	B	256	LEU	0	-0.013	-0.003	49.675	0.074	0.074	0.000	0.000	0.000	0.000
191	B	257	ARG	1	0.906	0.954	52.291	-5.819	-5.819	0.000	0.000	0.000	0.000
192	B	258	GLU	-1	-0.835	-0.906	44.855	7.245	7.245	0.000	0.000	0.000	0.000
193	B	259	ALA	0	0.014	0.008	48.055	-0.032	-0.032	0.000	0.000	0.000	0.000
194	B	260	THR	0	0.001	0.006	41.359	0.067	0.067	0.000	0.000	0.000	0.000
195	B	261	SER	0	-0.074	-0.034	44.100	0.014	0.014	0.000	0.000	0.000	0.000
196	B	262	PHE	0	0.016	0.000	39.505	0.218	0.218	0.000	0.000	0.000	0.000
197	B	263	ALA	0	-0.001	-0.009	38.557	-0.144	-0.144	0.000	0.000	0.000	0.000
198	B	264	ASP	-1	-0.858	-0.940	40.294	7.854	7.854	0.000	0.000	0.000	0.000
199	B	265	LYS	1	0.835	0.932	42.940	-7.012	-7.012	0.000	0.000	0.000	0.000
200	B	266	ASP	-1	-0.767	-0.885	44.784	6.843	6.843	0.000	0.000	0.000	0.000
201	B	267	VAL	0	0.027	0.013	44.185	-0.147	-0.147	0.000	0.000	0.000	0.000
202	B	268	LEU	0	0.020	0.004	42.575	-0.092	-0.092	0.000	0.000	0.000	0.000
203	B	269	LEU	0	-0.012	0.007	46.698	-0.134	-0.134	0.000	0.000	0.000	0.000
204	B	270	ALA	0	0.044	0.034	49.848	-0.156	-0.156	0.000	0.000	0.000	0.000
205	B	271	ILE	0	0.025	0.033	47.658	-0.150	-0.150	0.000	0.000	0.000	0.000
206	B	272	THR	0	-0.020	-0.033	49.514	-0.085	-0.085	0.000	0.000	0.000	0.000
207	B	273	LEU	0	-0.024	-0.029	51.842	-0.120	-0.120	0.000	0.000	0.000	0.000
208	B	274	SER	0	0.020	0.017	53.530	-0.157	-0.157	0.000	0.000	0.000	0.000
209	B	275	ASN	0	0.038	0.026	52.105	0.003	0.003	0.000	0.000	0.000	0.000
210	B	276	MET	0	-0.004	0.006	54.772	-0.121	-0.121	0.000	0.000	0.000	0.000
211	B	277	GLY	0	0.012	0.005	57.802	-0.118	-0.118	0.000	0.000	0.000	0.000
212	B	278	SER	0	0.012	-0.011	58.077	-0.081	-0.081	0.000	0.000	0.000	0.000
213	B	279	ILE	0	-0.056	-0.025	56.576	-0.106	-0.106	0.000	0.000	0.000	0.000
214	B	280	TYR	0	-0.046	-0.043	60.541	-0.149	-0.149	0.000	0.000	0.000	0.000
215	B	281	TYR	0	0.025	0.025	63.093	-0.131	-0.131	0.000	0.000	0.000	0.000
216	B	282	LYS	1	0.926	0.973	63.219	-5.058	-5.058	0.000	0.000	0.000	0.000
217	B	283	LYS	1	0.795	0.889	63.373	-5.103	-5.103	0.000	0.000	0.000	0.000
218	B	284	GLY	0	-0.008	0.010	66.617	-0.069	-0.069	0.000	0.000	0.000	0.000
219	B	285	LYS	1	0.903	0.958	66.657	-4.783	-4.783	0.000	0.000	0.000	0.000
220	B	286	TYR	0	0.076	0.025	66.912	0.056	0.056	0.000	0.000	0.000	0.000
221	B	287	GLN	0	0.073	0.031	67.554	0.098	0.098	0.000	0.000	0.000	0.000
222	B	288	GLN	0	-0.012	-0.018	64.749	-0.016	-0.016	0.000	0.000	0.000	0.000
223	B	289	ALA	0	0.024	0.014	62.992	0.074	0.074	0.000	0.000	0.000	0.000
224	B	290	LYS	1	0.869	0.931	62.689	-4.590	-4.590	0.000	0.000	0.000	0.000
225	B	291	LYS	1	0.831	0.909	61.555	-5.200	-5.200	0.000	0.000	0.000	0.000
226	B	292	TYR	0	-0.017	-0.008	58.450	0.028	0.028	0.000	0.000	0.000	0.000
227	B	293	TYR	0	-0.024	-0.039	58.497	0.056	0.056	0.000	0.000	0.000	0.000
228	B	294	LEU	0	-0.018	-0.006	59.086	0.064	0.064	0.000	0.000	0.000	0.000
229	B	295	ASP	-1	-0.803	-0.895	57.483	5.462	5.462	0.000	0.000	0.000	0.000
230	B	296	SER	0	-0.053	-0.043	54.143	0.107	0.107	0.000	0.000	0.000	0.000
231	B	297	LEU	0	0.010	-0.016	54.695	0.093	0.093	0.000	0.000	0.000	0.000
232	B	298	GLN	0	-0.059	-0.021	55.704	0.070	0.070	0.000	0.000	0.000	0.000
233	B	299	LEU	0	-0.058	-0.019	50.874	0.084	0.084	0.000	0.000	0.000	0.000
234	B	300	GLN	0	-0.066	-0.015	51.065	0.237	0.237	0.000	0.000	0.000	0.000
235	B	301	LYS	1	0.864	0.922	45.116	-7.005	-7.005	0.000	0.000	0.000	0.000
236	B	302	GLN	0	-0.059	-0.032	44.748	0.026	0.026	0.000	0.000	0.000	0.000
237	B	303	ILE	0	0.014	0.007	49.716	-0.110	-0.110	0.000	0.000	0.000	0.000
238	B	304	ASP	-1	-0.855	-0.926	47.928	6.395	6.395	0.000	0.000	0.000	0.000
239	B	305	LEU	0	0.007	-0.025	48.860	-0.130	-0.130	0.000	0.000	0.000	0.000
240	B	306	ASN	0	0.039	0.016	47.835	-0.172	-0.172	0.000	0.000	0.000	0.000
241	B	307	TYR	0	0.035	0.033	51.936	-0.123	-0.123	0.000	0.000	0.000	0.000
242	B	308	LEU	0	0.021	-0.002	54.023	-0.131	-0.131	0.000	0.000	0.000	0.000
243	B	309	ASP	-1	-0.848	-0.879	54.254	5.631	5.631	0.000	0.000	0.000	0.000
244	B	310	THR	0	-0.027	-0.022	55.288	-0.107	-0.107	0.000	0.000	0.000	0.000
245	B	311	ILE	0	0.030	0.020	57.923	-0.108	-0.108	0.000	0.000	0.000	0.000
246	B	312	TYR	0	-0.021	-0.008	60.069	-0.129	-0.129	0.000	0.000	0.000	0.000
247	B	313	GLU	-1	-0.809	-0.882	57.757	5.393	5.393	0.000	0.000	0.000	0.000
248	B	314	MET	0	-0.020	-0.010	61.871	-0.067	-0.067	0.000	0.000	0.000	0.000
249	B	315	ALA	0	0.007	-0.005	63.577	-0.093	-0.093	0.000	0.000	0.000	0.000
250	B	316	LEU	0	-0.031	-0.010	64.349	-0.103	-0.103	0.000	0.000	0.000	0.000
251	B	317	VAL	0	-0.035	-0.021	64.930	-0.083	-0.083	0.000	0.000	0.000	0.000
252	B	318	CYS	0	-0.022	-0.001	67.370	-0.056	-0.056	0.000	0.000	0.000	0.000
253	B	319	ILE	0	-0.015	0.007	70.034	-0.075	-0.075	0.000	0.000	0.000	0.000
254	B	320	LYS	1	0.876	0.947	69.871	-4.560	-4.560	0.000	0.000	0.000	0.000
255	B	321	LEU	0	-0.067	-0.031	69.694	-0.035	-0.035	0.000	0.000	0.000	0.000
256	B	322	GLU	-1	-0.932	-0.951	73.535	4.093	4.093	0.000	0.000	0.000	0.000
257	B	323	GLU	-1	-0.873	-0.924	71.351	4.497	4.497	0.000	0.000	0.000	0.000
258	B	324	LEU	0	0.047	-0.007	72.590	0.068	0.068	0.000	0.000	0.000	0.000
259	B	325	GLU	-1	-0.883	-0.939	73.268	4.263	4.263	0.000	0.000	0.000	0.000
260	B	326	GLU	-1	-0.887	-0.950	69.319	4.669	4.669	0.000	0.000	0.000	0.000
261	B	327	ALA	0	-0.006	-0.002	68.606	0.081	0.081	0.000	0.000	0.000	0.000
262	B	328	ARG	1	0.934	0.971	68.303	-4.209	-4.209	0.000	0.000	0.000	0.000
263	B	329	THR	0	-0.007	0.001	66.937	0.048	0.048	0.000	0.000	0.000	0.000
264	B	330	LEU	0	-0.031	-0.023	63.271	0.079	0.079	0.000	0.000	0.000	0.000
265	B	331	ILE	0	0.019	0.005	63.906	0.086	0.086	0.000	0.000	0.000	0.000
266	B	332	ASP	-1	-0.844	-0.917	64.751	4.659	4.659	0.000	0.000	0.000	0.000
267	B	333	LYS	1	0.926	0.965	61.935	-4.960	-4.960	0.000	0.000	0.000	0.000
268	B	334	GLY	0	0.023	0.019	60.188	0.089	0.089	0.000	0.000	0.000	0.000
269	B	335	ILE	0	-0.021	-0.023	60.213	0.066	0.066	0.000	0.000	0.000	0.000
270	B	336	ASP	-1	-0.995	-0.997	61.432	5.150	5.150	0.000	0.000	0.000	0.000
271	B	337	ALA	0	0.019	0.001	56.915	0.063	0.063	0.000	0.000	0.000	0.000
272	B	338	ALA	0	-0.029	-0.016	56.463	0.112	0.112	0.000	0.000	0.000	0.000
273	B	339	LYS	1	0.907	0.946	57.298	-4.857	-4.857	0.000	0.000	0.000	0.000
274	B	340	GLN	0	-0.045	0.003	54.614	0.100	0.100	0.000	0.000	0.000	0.000
275	B	341	GLU	-1	-0.874	-0.933	50.338	6.326	6.326	0.000	0.000	0.000	0.000
276	B	342	GLU	-1	-0.923	-0.960	52.971	5.602	5.602	0.000	0.000	0.000	0.000
277	B	343	ARG	1	0.832	0.919	46.805	-6.437	-6.437	0.000	0.000	0.000	0.000
278	B	344	PHE	0	-0.010	-0.010	50.965	0.031	0.031	0.000	0.000	0.000	0.000
279	B	345	ASN	0	0.069	0.025	54.134	-0.150	-0.150	0.000	0.000	0.000	0.000
280	B	346	ALA	0	0.007	0.006	56.210	-0.100	-0.100	0.000	0.000	0.000	0.000
281	B	347	LYS	1	0.874	0.896	54.203	-5.819	-5.819	0.000	0.000	0.000	0.000
282	B	348	LEU	0	0.054	0.031	58.352	-0.089	-0.089	0.000	0.000	0.000	0.000
283	B	349	TYR	0	0.032	0.004	60.602	-0.066	-0.066	0.000	0.000	0.000	0.000
284	B	350	LEU	0	-0.024	-0.004	59.638	-0.085	-0.085	0.000	0.000	0.000	0.000
285	B	351	LEU	0	-0.005	0.001	60.497	-0.080	-0.080	0.000	0.000	0.000	0.000
286	B	352	LEU	0	-0.002	0.015	64.375	-0.084	-0.084	0.000	0.000	0.000	0.000
287	B	353	MET	0	-0.031	-0.010	66.401	-0.065	-0.065	0.000	0.000	0.000	0.000
288	B	354	LEU	0	-0.010	0.000	65.825	-0.073	-0.073	0.000	0.000	0.000	0.000
289	B	355	ARG	1	0.907	0.933	68.653	-4.529	-4.529	0.000	0.000	0.000	0.000
290	B	356	TYR	0	0.023	-0.009	70.088	-0.083	-0.083	0.000	0.000	0.000	0.000
291	B	357	LYS	1	0.841	0.936	70.680	-4.540	-4.540	0.000	0.000	0.000	0.000
292	B	358	TYR	0	-0.058	-0.035	70.595	-0.022	-0.022	0.000	0.000	0.000	0.000
293	B	359	PHE	0	-0.076	-0.034	71.312	-0.034	-0.034	0.000	0.000	0.000	0.000
294	B	360	GLU	-1	-0.915	-0.935	74.643	4.167	4.167	0.000	0.000	0.000	0.000
295	B	361	GLU	-1	-0.905	-0.938	77.189	3.835	3.835	0.000	0.000	0.000	0.000
296	B	362	ALA	0	0.063	0.015	78.076	0.041	0.041	0.000	0.000	0.000	0.000
297	B	363	LYS	1	0.833	0.917	78.556	-3.842	-3.842	0.000	0.000	0.000	0.000
298	B	364	ASP	-1	-0.815	-0.917	77.033	4.013	4.013	0.000	0.000	0.000	0.000
299	B	365	TYR	0	-0.061	-0.034	70.889	0.078	0.078	0.000	0.000	0.000	0.000
300	B	366	LYS	1	0.958	0.979	73.764	-3.911	-3.911	0.000	0.000	0.000	0.000
301	B	367	ALA	0	0.002	0.004	74.834	0.031	0.031	0.000	0.000	0.000	0.000
302	B	368	PHE	0	0.032	0.012	66.934	0.041	0.041	0.000	0.000	0.000	0.000
303	B	369	LEU	0	0.024	0.003	69.965	0.077	0.077	0.000	0.000	0.000	0.000
304	B	370	GLU	-1	-0.904	-0.964	70.239	4.188	4.188	0.000	0.000	0.000	0.000
305	B	371	ASN	0	-0.054	-0.037	71.535	0.027	0.027	0.000	0.000	0.000	0.000
306	B	372	GLU	-1	-0.921	-0.957	67.941	4.632	4.632	0.000	0.000	0.000	0.000
307	B	373	ALA	0	-0.034	-0.012	66.181	0.079	0.079	0.000	0.000	0.000	0.000
308	B	374	ILE	0	-0.015	-0.013	65.352	0.081	0.081	0.000	0.000	0.000	0.000
309	B	375	PRO	0	-0.070	-0.016	65.494	0.067	0.067	0.000	0.000	0.000	0.000
310	B	376	LEU	0	0.047	0.032	60.913	0.067	0.067	0.000	0.000	0.000	0.000
311	B	377	TYR	0	-0.024	-0.012	59.989	0.081	0.081	0.000	0.000	0.000	0.000
312	B	378	LYS	1	0.950	0.972	61.296	-4.810	-4.810	0.000	0.000	0.000	0.000
313	B	379	SER	0	-0.056	-0.025	56.351	0.057	0.057	0.000	0.000	0.000	0.000
314	B	380	ALA	0	-0.033	-0.015	54.345	0.057	0.057	0.000	0.000	0.000	0.000
315	B	381	GLY	0	0.068	0.033	56.023	0.065	0.065	0.000	0.000	0.000	0.000
316	B	382	ASN	0	-0.040	-0.034	54.428	-0.037	-0.037	0.000	0.000	0.000	0.000
317	B	383	LYS	1	0.990	1.014	52.193	-5.908	-5.908	0.000	0.000	0.000	0.000
318	B	384	ILE	0	0.031	-0.002	57.914	-0.092	-0.092	0.000	0.000	0.000	0.000
319	B	385	GLU	-1	-0.892	-0.941	57.001	5.401	5.401	0.000	0.000	0.000	0.000
320	B	386	LEU	0	0.059	0.033	61.184	-0.095	-0.095	0.000	0.000	0.000	0.000
321	B	387	LYS	1	0.939	0.970	62.751	-5.036	-5.036	0.000	0.000	0.000	0.000
322	B	388	LYS	1	0.915	0.959	63.932	-4.904	-4.904	0.000	0.000	0.000	0.000
323	B	389	VAL	0	0.017	0.002	65.378	-0.083	-0.083	0.000	0.000	0.000	0.000
324	B	390	TYR	0	0.014	0.005	66.454	-0.075	-0.075	0.000	0.000	0.000	0.000
325	B	391	VAL	0	0.017	0.002	67.751	-0.072	-0.072	0.000	0.000	0.000	0.000
326	B	392	GLU	-1	-0.792	-0.880	69.166	4.445	4.445	0.000	0.000	0.000	0.000
327	B	393	LEU	0	-0.006	0.004	71.280	-0.081	-0.081	0.000	0.000	0.000	0.000
328	B	394	ALA	0	-0.019	-0.008	73.141	-0.079	-0.079	0.000	0.000	0.000	0.000
329	B	395	GLU	-1	-0.926	-0.966	72.310	4.334	4.334	0.000	0.000	0.000	0.000
330	B	396	HIS	0	0.021	0.024	75.666	-0.041	-0.041	0.000	0.000	0.000	0.000
331	B	397	PHE	0	-0.043	-0.003	76.713	-0.081	-0.081	0.000	0.000	0.000	0.000
332	B	398	SER	0	-0.055	-0.026	77.909	-0.059	-0.059	0.000	0.000	0.000	0.000
333	B	399	SER	0	-0.054	-0.039	79.618	-0.048	-0.048	0.000	0.000	0.000	0.000
334	B	400	LEU	0	-0.032	-0.015	81.470	-0.057	-0.057	0.000	0.000	0.000	0.000
335	B	401	SER	0	-0.054	-0.027	83.870	-0.071	-0.071	0.000	0.000	0.000	0.000
336	B	402	ARG	1	0.848	0.929	82.426	-3.827	-3.827	0.000	0.000	0.000	0.000
337	B	403	PHE	0	0.080	0.001	81.524	0.049	0.049	0.000	0.000	0.000	0.000
338	B	404	GLU	-1	-0.934	-0.937	81.145	3.804	3.804	0.000	0.000	0.000	0.000
339	B	405	GLU	-1	-0.831	-0.937	79.354	3.887	3.887	0.000	0.000	0.000	0.000
340	B	406	SER	0	-0.056	-0.026	77.477	0.066	0.066	0.000	0.000	0.000	0.000
341	B	407	ASN	0	0.039	0.004	76.360	0.074	0.074	0.000	0.000	0.000	0.000
342	B	408	ARG	1	0.912	0.964	74.633	-4.107	-4.107	0.000	0.000	0.000	0.000
343	B	409	TYR	0	-0.031	-0.021	71.836	0.066	0.066	0.000	0.000	0.000	0.000
344	B	410	TYR	0	0.051	0.014	71.680	0.096	0.096	0.000	0.000	0.000	0.000
345	B	411	ARG	1	0.912	0.954	71.565	-4.083	-4.083	0.000	0.000	0.000	0.000
346	B	412	LEU	0	-0.005	0.011	69.306	0.039	0.039	0.000	0.000	0.000	0.000
347	B	413	VAL	0	-0.031	-0.008	66.588	0.088	0.088	0.000	0.000	0.000	0.000
348	B	414	ILE	0	-0.041	-0.026	66.311	0.074	0.074	0.000	0.000	0.000	0.000
349	B	415	ASP	-1	-0.920	-0.952	66.298	4.597	4.597	0.000	0.000	0.000	0.000
350	B	416	LEU	0	-0.055	-0.023	62.191	0.070	0.070	0.000	0.000	0.000	0.000
351	B	417	MET	0	-0.104	-0.040	61.786	0.116	0.116	0.000	0.000	0.000	0.000
352	B	418	ASN	0	0.012	0.018	59.999	0.077	0.077	0.000	0.000	0.000	0.000

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