FMO DATABASE

FMODB ID: R8R58

Calculation Name: 3NE5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NE5

Chain ID: B

ChEMBL ID:

UniProt ID: P38054

Base Structure: X-ray

Registration Date: 2023-09-24

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3644203.086534
FMO2-HF: Nuclear repulsion	3522969.687222
FMO2-HF: Total energy	-121233.399312
FMO2-MP2: Total energy	-121591.245011

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:79:ALA)

Summations of interaction energy for fragment #1(B:79:ALA)

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.
-0.169	1.081	-0.017	-0.529	-0.704	0.003

Interaction energy analysis for fragmet #1(B:79:ALA)

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 : -0.008

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	81	GLY	0	0.023	0.024	3.804	-0.593	0.657	-0.017	-0.529	-0.704	0.003
4	B	82	VAL	0	-0.024	-0.016	6.397	0.223	0.223	0.000	0.000	0.000	0.000
5	B	83	ARG	1	0.939	0.967	8.832	0.177	0.177	0.000	0.000	0.000	0.000
6	B	84	ILE	0	0.026	0.005	11.433	0.017	0.017	0.000	0.000	0.000	0.000
7	B	85	ASP	-1	-0.884	-0.950	14.278	0.060	0.060	0.000	0.000	0.000	0.000
8	B	86	PRO	0	-0.054	-0.026	15.814	0.021	0.021	0.000	0.000	0.000	0.000
9	B	87	THR	0	-0.049	-0.003	17.985	0.006	0.006	0.000	0.000	0.000	0.000
10	B	88	GLN	0	0.036	-0.001	21.783	0.001	0.001	0.000	0.000	0.000	0.000
11	B	89	THR	0	-0.019	-0.006	22.462	-0.015	-0.015	0.000	0.000	0.000	0.000
12	B	90	GLN	0	-0.009	-0.012	24.908	0.010	0.010	0.000	0.000	0.000	0.000
13	B	91	ASN	0	0.030	0.011	25.303	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	92	LEU	0	-0.028	-0.008	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	93	GLY	0	0.020	0.026	30.851	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	94	VAL	0	0.008	0.000	33.057	0.003	0.003	0.000	0.000	0.000	0.000
17	B	95	LYS	1	0.951	0.983	35.504	-0.051	-0.051	0.000	0.000	0.000	0.000
18	B	96	THR	0	-0.009	-0.017	37.842	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	97	ALA	0	-0.016	-0.008	40.447	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	98	THR	0	-0.036	-0.006	42.877	0.000	0.000	0.000	0.000	0.000	0.000
21	B	99	VAL	0	0.006	0.000	44.349	0.000	0.000	0.000	0.000	0.000	0.000
22	B	100	THR	0	0.037	0.028	46.807	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	101	ARG	1	0.924	0.974	50.540	-0.012	-0.012	0.000	0.000	0.000	0.000
24	B	102	GLY	0	0.006	-0.006	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	103	PRO	0	-0.001	0.013	56.214	0.000	0.000	0.000	0.000	0.000	0.000
26	B	104	LEU	0	0.006	0.001	54.205	0.001	0.001	0.000	0.000	0.000	0.000
27	B	105	THR	0	-0.025	-0.008	57.880	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	106	PHE	0	0.019	-0.010	59.157	0.001	0.001	0.000	0.000	0.000	0.000
29	B	107	ALA	0	0.028	0.005	62.436	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	108	GLN	0	-0.051	-0.017	62.248	0.001	0.001	0.000	0.000	0.000	0.000
31	B	109	SER	0	0.022	-0.015	65.987	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	110	PHE	0	-0.027	-0.013	65.964	0.001	0.001	0.000	0.000	0.000	0.000
33	B	111	PRO	0	0.041	0.033	69.313	0.000	0.000	0.000	0.000	0.000	0.000
34	B	112	ALA	0	0.020	-0.009	72.296	0.000	0.000	0.000	0.000	0.000	0.000
35	B	113	ASN	0	0.004	0.011	75.742	0.000	0.000	0.000	0.000	0.000	0.000
36	B	114	VAL	0	0.034	0.026	79.126	0.000	0.000	0.000	0.000	0.000	0.000
37	B	115	SER	0	-0.049	-0.027	82.728	0.000	0.000	0.000	0.000	0.000	0.000
38	B	116	TYR	0	0.042	-0.008	84.698	0.000	0.000	0.000	0.000	0.000	0.000
39	B	117	ASN	0	0.011	0.016	86.751	0.000	0.000	0.000	0.000	0.000	0.000
40	B	118	GLU	-1	-0.946	-0.978	85.001	0.011	0.011	0.000	0.000	0.000	0.000
41	B	119	TYR	0	-0.037	-0.023	84.949	0.000	0.000	0.000	0.000	0.000	0.000
42	B	120	GLN	0	-0.055	-0.015	90.607	0.000	0.000	0.000	0.000	0.000	0.000
43	B	121	TYR	0	0.054	0.015	89.075	0.000	0.000	0.000	0.000	0.000	0.000
44	B	122	ALA	0	-0.014	0.000	93.848	0.000	0.000	0.000	0.000	0.000	0.000
45	B	123	ILE	0	0.021	0.005	93.942	0.000	0.000	0.000	0.000	0.000	0.000
46	B	124	VAL	0	-0.024	-0.008	97.930	0.000	0.000	0.000	0.000	0.000	0.000
47	B	125	GLN	0	0.024	0.009	99.559	0.000	0.000	0.000	0.000	0.000	0.000
48	B	126	ALA	0	0.010	0.013	103.171	0.000	0.000	0.000	0.000	0.000	0.000
49	B	127	ARG	1	0.906	0.948	104.717	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	128	ALA	0	0.000	-0.010	108.051	0.000	0.000	0.000	0.000	0.000	0.000
51	B	129	ALA	0	-0.002	0.009	109.576	0.000	0.000	0.000	0.000	0.000	0.000
52	B	130	GLY	0	0.040	0.012	110.455	0.000	0.000	0.000	0.000	0.000	0.000
53	B	131	PHE	0	-0.023	0.006	111.642	0.000	0.000	0.000	0.000	0.000	0.000
54	B	132	ILE	0	-0.020	-0.004	108.452	0.000	0.000	0.000	0.000	0.000	0.000
55	B	133	ASP	-1	-0.875	-0.928	112.358	0.006	0.006	0.000	0.000	0.000	0.000
56	B	134	LYS	1	0.891	0.935	113.579	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	135	VAL	0	0.013	0.017	106.980	0.000	0.000	0.000	0.000	0.000	0.000
58	B	136	TYR	0	-0.108	-0.067	108.724	0.000	0.000	0.000	0.000	0.000	0.000
59	B	137	PRO	0	-0.023	-0.018	107.683	0.000	0.000	0.000	0.000	0.000	0.000
60	B	138	LEU	0	0.014	0.020	103.539	0.000	0.000	0.000	0.000	0.000	0.000
61	B	139	THR	0	-0.046	-0.035	99.572	0.000	0.000	0.000	0.000	0.000	0.000
62	B	140	VAL	0	0.009	0.016	94.565	0.000	0.000	0.000	0.000	0.000	0.000
63	B	141	GLY	0	-0.014	-0.012	95.099	0.000	0.000	0.000	0.000	0.000	0.000
64	B	142	ASP	-1	-0.856	-0.919	96.097	0.009	0.009	0.000	0.000	0.000	0.000
65	B	143	LYS	1	0.908	0.952	95.830	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	144	VAL	0	-0.024	-0.018	99.303	0.000	0.000	0.000	0.000	0.000	0.000
67	B	145	GLN	0	0.039	0.024	100.666	0.000	0.000	0.000	0.000	0.000	0.000
68	B	146	LYS	1	0.992	0.985	103.020	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	147	GLY	0	-0.065	-0.034	104.332	0.000	0.000	0.000	0.000	0.000	0.000
70	B	148	THR	0	-0.032	-0.034	105.357	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	PRO	0	-0.039	-0.021	106.981	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	LEU	0	0.018	0.024	103.820	0.000	0.000	0.000	0.000	0.000	0.000
73	B	151	LEU	0	-0.003	-0.019	106.716	0.000	0.000	0.000	0.000	0.000	0.000
74	B	152	ASP	-1	-0.827	-0.885	109.800	0.007	0.007	0.000	0.000	0.000	0.000
75	B	153	LEU	0	-0.007	0.006	109.960	0.000	0.000	0.000	0.000	0.000	0.000
76	B	154	THR	0	0.039	0.003	113.526	0.000	0.000	0.000	0.000	0.000	0.000
77	B	155	ILE	0	-0.084	-0.044	111.746	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	PRO	0	0.010	-0.020	115.584	0.000	0.000	0.000	0.000	0.000	0.000
79	B	157	ASP	-1	-0.933	-0.955	113.810	0.006	0.006	0.000	0.000	0.000	0.000
80	B	158	TRP	0	0.052	0.011	111.638	0.000	0.000	0.000	0.000	0.000	0.000
81	B	159	VAL	0	-0.001	0.002	118.048	0.000	0.000	0.000	0.000	0.000	0.000
82	B	160	GLU	-1	-0.922	-0.953	121.276	0.005	0.005	0.000	0.000	0.000	0.000
83	B	161	ALA	0	0.057	0.021	119.852	0.000	0.000	0.000	0.000	0.000	0.000
84	B	162	GLN	0	-0.002	-0.009	119.828	0.000	0.000	0.000	0.000	0.000	0.000
85	B	163	SER	0	0.008	0.004	123.165	0.000	0.000	0.000	0.000	0.000	0.000
86	B	164	GLU	-1	-0.888	-0.938	124.052	0.004	0.004	0.000	0.000	0.000	0.000
87	B	165	TYR	0	0.026	-0.001	123.908	0.000	0.000	0.000	0.000	0.000	0.000
88	B	166	LEU	0	-0.047	-0.026	125.931	0.000	0.000	0.000	0.000	0.000	0.000
89	B	167	LEU	0	0.033	0.018	128.686	0.000	0.000	0.000	0.000	0.000	0.000
90	B	168	LEU	0	0.003	-0.007	126.470	0.000	0.000	0.000	0.000	0.000	0.000
91	B	169	ARG	1	0.881	0.943	128.221	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	170	GLU	-1	-0.978	-0.972	131.222	0.004	0.004	0.000	0.000	0.000	0.000
93	B	171	THR	0	-0.052	-0.025	133.823	0.000	0.000	0.000	0.000	0.000	0.000
94	B	172	GLY	0	-0.055	-0.011	133.605	0.000	0.000	0.000	0.000	0.000	0.000
95	B	173	GLY	0	0.003	0.010	130.764	0.000	0.000	0.000	0.000	0.000	0.000
96	B	174	THR	0	-0.052	-0.035	128.216	0.000	0.000	0.000	0.000	0.000	0.000
97	B	175	ALA	0	0.043	0.013	126.822	0.000	0.000	0.000	0.000	0.000	0.000
98	B	176	THR	0	0.047	0.009	123.791	0.000	0.000	0.000	0.000	0.000	0.000
99	B	177	GLN	0	0.061	0.048	123.524	0.000	0.000	0.000	0.000	0.000	0.000
100	B	178	THR	0	-0.030	-0.024	124.373	0.000	0.000	0.000	0.000	0.000	0.000
101	B	179	GLU	-1	-0.907	-0.961	120.510	0.004	0.004	0.000	0.000	0.000	0.000
102	B	180	GLY	0	0.029	0.026	119.683	0.000	0.000	0.000	0.000	0.000	0.000
103	B	181	ILE	0	-0.037	-0.014	119.368	0.000	0.000	0.000	0.000	0.000	0.000
104	B	182	LEU	0	-0.006	-0.020	119.230	0.000	0.000	0.000	0.000	0.000	0.000
105	B	183	GLU	-1	-0.858	-0.918	113.761	0.005	0.005	0.000	0.000	0.000	0.000
106	B	184	ARG	1	0.903	0.953	114.826	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	185	LEU	0	0.017	0.008	115.360	0.000	0.000	0.000	0.000	0.000	0.000
108	B	186	ARG	1	0.886	0.930	108.806	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	187	LEU	0	-0.081	-0.026	109.978	0.000	0.000	0.000	0.000	0.000	0.000
110	B	188	ALA	0	-0.011	0.012	110.446	0.000	0.000	0.000	0.000	0.000	0.000
111	B	189	GLY	0	-0.017	-0.003	109.612	0.000	0.000	0.000	0.000	0.000	0.000
112	B	190	MET	0	-0.024	0.000	110.400	0.000	0.000	0.000	0.000	0.000	0.000
113	B	191	PRO	0	0.013	0.004	110.478	0.000	0.000	0.000	0.000	0.000	0.000
114	B	192	GLU	-1	-0.847	-0.935	110.897	0.005	0.005	0.000	0.000	0.000	0.000
115	B	193	ALA	0	-0.089	-0.052	113.058	0.000	0.000	0.000	0.000	0.000	0.000
116	B	194	ASP	-1	-0.820	-0.934	113.886	0.006	0.006	0.000	0.000	0.000	0.000
117	B	195	ILE	0	0.020	0.011	115.004	0.000	0.000	0.000	0.000	0.000	0.000
118	B	196	ARG	1	0.953	0.975	113.830	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	197	ARG	1	0.906	0.960	115.114	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	198	LEU	0	0.012	0.044	120.822	0.000	0.000	0.000	0.000	0.000	0.000
121	B	199	ILE	0	0.012	0.006	121.948	0.000	0.000	0.000	0.000	0.000	0.000
122	B	200	ALA	0	-0.054	-0.015	123.798	0.000	0.000	0.000	0.000	0.000	0.000
123	B	201	THR	0	-0.064	-0.049	124.597	0.000	0.000	0.000	0.000	0.000	0.000
124	B	202	GLN	0	-0.035	-0.024	126.561	0.000	0.000	0.000	0.000	0.000	0.000
125	B	203	LYS	1	0.942	0.964	126.476	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	204	ILE	0	0.010	0.012	122.725	0.000	0.000	0.000	0.000	0.000	0.000
127	B	205	GLN	0	-0.056	-0.032	119.629	0.000	0.000	0.000	0.000	0.000	0.000
128	B	206	THR	0	0.024	0.013	119.354	0.000	0.000	0.000	0.000	0.000	0.000
129	B	207	ARG	1	0.965	0.998	116.915	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	208	PHE	0	-0.017	-0.007	113.756	0.000	0.000	0.000	0.000	0.000	0.000
131	B	209	THR	0	-0.034	-0.052	111.814	0.000	0.000	0.000	0.000	0.000	0.000
132	B	210	LEU	0	-0.014	0.010	106.748	0.000	0.000	0.000	0.000	0.000	0.000
133	B	211	LYS	1	0.935	0.959	107.588	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	212	ALA	0	0.027	0.023	102.613	0.000	0.000	0.000	0.000	0.000	0.000
135	B	213	PRO	0	-0.006	-0.004	101.339	0.000	0.000	0.000	0.000	0.000	0.000
136	B	214	ILE	0	-0.037	-0.026	96.581	0.000	0.000	0.000	0.000	0.000	0.000
137	B	215	ASP	-1	-0.799	-0.884	98.880	0.008	0.008	0.000	0.000	0.000	0.000
138	B	216	GLY	0	-0.047	-0.040	96.227	0.000	0.000	0.000	0.000	0.000	0.000
139	B	217	VAL	0	-0.028	-0.007	93.697	0.000	0.000	0.000	0.000	0.000	0.000
140	B	218	ILE	0	0.002	0.014	95.559	0.000	0.000	0.000	0.000	0.000	0.000
141	B	219	THR	0	-0.008	-0.015	91.650	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	ALA	0	0.007	-0.007	93.883	0.000	0.000	0.000	0.000	0.000	0.000
143	B	221	PHE	0	-0.011	-0.018	96.262	0.000	0.000	0.000	0.000	0.000	0.000
144	B	222	ASP	-1	-0.859	-0.918	97.767	0.009	0.009	0.000	0.000	0.000	0.000
145	B	223	LEU	0	-0.049	-0.010	100.633	0.000	0.000	0.000	0.000	0.000	0.000
146	B	224	ARG	1	0.887	0.927	101.786	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	225	ALA	0	0.010	-0.009	106.732	0.000	0.000	0.000	0.000	0.000	0.000
148	B	226	GLY	0	0.009	0.011	110.127	0.000	0.000	0.000	0.000	0.000	0.000
149	B	227	MET	0	0.005	0.038	104.161	0.000	0.000	0.000	0.000	0.000	0.000
150	B	228	ASN	0	0.024	0.002	109.307	0.000	0.000	0.000	0.000	0.000	0.000
151	B	229	ILE	0	-0.005	-0.014	106.338	0.000	0.000	0.000	0.000	0.000	0.000
152	B	230	ALA	0	0.015	0.009	104.377	0.000	0.000	0.000	0.000	0.000	0.000
153	B	231	LYS	1	0.905	0.938	104.399	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	232	ASP	-1	-0.908	-0.948	99.505	0.008	0.008	0.000	0.000	0.000	0.000
155	B	233	ASN	0	0.011	0.016	99.589	0.000	0.000	0.000	0.000	0.000	0.000
156	B	234	VAL	0	0.033	0.011	96.835	0.000	0.000	0.000	0.000	0.000	0.000
157	B	235	VAL	0	-0.014	-0.017	100.216	0.000	0.000	0.000	0.000	0.000	0.000
158	B	236	ALA	0	-0.005	-0.017	100.077	0.000	0.000	0.000	0.000	0.000	0.000
159	B	237	LYS	1	0.880	0.983	91.064	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	238	ILE	0	-0.013	-0.006	96.416	0.000	0.000	0.000	0.000	0.000	0.000
161	B	239	GLN	0	0.058	0.026	89.324	0.000	0.000	0.000	0.000	0.000	0.000
162	B	240	GLY	0	0.060	0.042	93.439	0.000	0.000	0.000	0.000	0.000	0.000
163	B	241	MET	0	-0.046	-0.045	90.277	0.000	0.000	0.000	0.000	0.000	0.000
164	B	242	ASP	-1	-0.860	-0.907	90.981	0.009	0.009	0.000	0.000	0.000	0.000
165	B	243	PRO	0	0.052	0.020	90.074	0.000	0.000	0.000	0.000	0.000	0.000
166	B	244	VAL	0	-0.012	0.003	85.316	0.000	0.000	0.000	0.000	0.000	0.000
167	B	245	TRP	0	0.020	0.012	83.566	0.000	0.000	0.000	0.000	0.000	0.000
168	B	246	VAL	0	-0.012	-0.004	78.677	0.000	0.000	0.000	0.000	0.000	0.000
169	B	247	THR	0	0.001	-0.004	76.253	0.000	0.000	0.000	0.000	0.000	0.000
170	B	248	ALA	0	-0.019	-0.014	73.183	0.000	0.000	0.000	0.000	0.000	0.000
171	B	249	ALA	0	0.027	0.021	70.547	0.000	0.000	0.000	0.000	0.000	0.000
172	B	250	ILE	0	-0.021	-0.019	66.595	0.001	0.001	0.000	0.000	0.000	0.000
173	B	251	PRO	0	0.005	0.005	63.091	0.000	0.000	0.000	0.000	0.000	0.000
174	B	252	GLU	-1	-0.862	-0.943	61.294	0.019	0.019	0.000	0.000	0.000	0.000
175	B	253	SER	0	-0.019	-0.001	58.908	0.000	0.000	0.000	0.000	0.000	0.000
176	B	254	ILE	0	-0.010	-0.003	60.237	0.000	0.000	0.000	0.000	0.000	0.000
177	B	255	ALA	0	0.054	0.012	62.536	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	256	TRP	0	-0.096	-0.053	58.935	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	257	LEU	0	0.008	0.016	62.567	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	258	VAL	0	-0.011	-0.016	64.496	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	259	LYS	1	0.903	0.960	66.212	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	260	ASP	-1	-0.909	-0.950	66.943	0.011	0.011	0.000	0.000	0.000	0.000
183	B	261	ALA	0	-0.049	-0.007	69.405	0.000	0.000	0.000	0.000	0.000	0.000
184	B	262	SER	0	0.004	0.001	70.355	0.000	0.000	0.000	0.000	0.000	0.000
185	B	263	GLN	0	-0.072	-0.049	72.664	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	264	PHE	0	0.045	0.028	70.309	0.001	0.001	0.000	0.000	0.000	0.000
187	B	265	THR	0	-0.046	-0.024	74.017	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	266	LEU	0	-0.002	0.025	75.398	0.001	0.001	0.000	0.000	0.000	0.000
189	B	267	THR	0	0.006	-0.002	76.241	0.000	0.000	0.000	0.000	0.000	0.000
190	B	268	VAL	0	0.075	0.026	78.439	0.000	0.000	0.000	0.000	0.000	0.000
191	B	269	PRO	0	0.003	0.011	77.679	0.000	0.000	0.000	0.000	0.000	0.000
192	B	270	ALA	0	-0.010	-0.004	80.247	0.000	0.000	0.000	0.000	0.000	0.000
193	B	271	ARG	1	0.862	0.928	83.221	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	272	PRO	0	0.050	0.023	81.899	0.000	0.000	0.000	0.000	0.000	0.000
195	B	273	ASP	-1	-0.828	-0.918	83.073	0.012	0.012	0.000	0.000	0.000	0.000
196	B	274	LYS	1	0.864	0.937	84.850	-0.011	-0.011	0.000	0.000	0.000	0.000
197	B	275	THR	0	-0.052	-0.020	79.811	0.000	0.000	0.000	0.000	0.000	0.000
198	B	276	LEU	0	0.025	0.033	80.958	0.000	0.000	0.000	0.000	0.000	0.000
199	B	277	THR	0	-0.020	-0.014	77.311	0.000	0.000	0.000	0.000	0.000	0.000
200	B	278	ILE	0	0.004	0.002	77.492	0.000	0.000	0.000	0.000	0.000	0.000
201	B	279	ARG	1	0.982	0.979	77.361	-0.010	-0.010	0.000	0.000	0.000	0.000
202	B	280	LYS	1	0.873	0.955	78.203	-0.010	-0.010	0.000	0.000	0.000	0.000
203	B	281	TRP	0	0.043	0.010	72.686	0.000	0.000	0.000	0.000	0.000	0.000
204	B	282	THR	0	-0.006	-0.009	77.714	0.000	0.000	0.000	0.000	0.000	0.000
205	B	283	LEU	0	0.002	-0.002	69.989	0.000	0.000	0.000	0.000	0.000	0.000
206	B	284	LEU	0	-0.028	-0.013	74.654	0.000	0.000	0.000	0.000	0.000	0.000
207	B	285	PRO	0	0.010	0.001	73.319	0.000	0.000	0.000	0.000	0.000	0.000
208	B	286	GLY	0	-0.011	0.008	72.140	0.000	0.000	0.000	0.000	0.000	0.000
209	B	287	VAL	0	-0.032	-0.020	67.062	0.000	0.000	0.000	0.000	0.000	0.000
210	B	288	ASP	-1	-0.835	-0.911	70.406	0.016	0.016	0.000	0.000	0.000	0.000
211	B	289	ALA	0	0.004	-0.014	67.996	0.001	0.001	0.000	0.000	0.000	0.000
212	B	290	ALA	0	-0.046	-0.013	67.137	0.001	0.001	0.000	0.000	0.000	0.000
213	B	291	THR	0	-0.044	-0.022	66.603	0.001	0.001	0.000	0.000	0.000	0.000
214	B	292	ARG	1	0.984	0.991	62.937	-0.019	-0.019	0.000	0.000	0.000	0.000
215	B	293	THR	0	-0.032	-0.016	65.281	0.000	0.000	0.000	0.000	0.000	0.000
216	B	294	LEU	0	0.033	0.002	66.452	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	295	GLN	0	0.018	0.012	69.731	0.000	0.000	0.000	0.000	0.000	0.000
218	B	296	LEU	0	-0.015	0.011	72.669	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	297	ARG	1	0.977	0.996	75.004	-0.011	-0.011	0.000	0.000	0.000	0.000
220	B	298	LEU	0	-0.020	-0.021	77.554	0.000	0.000	0.000	0.000	0.000	0.000
221	B	299	GLU	-1	-0.875	-0.945	80.850	0.010	0.010	0.000	0.000	0.000	0.000
222	B	300	VAL	0	-0.081	-0.046	83.192	0.000	0.000	0.000	0.000	0.000	0.000
223	B	301	ASP	-1	-0.892	-0.938	86.031	0.009	0.009	0.000	0.000	0.000	0.000
224	B	302	ASN	0	-0.030	-0.036	89.162	0.000	0.000	0.000	0.000	0.000	0.000
225	B	303	ALA	0	0.049	0.035	91.090	0.000	0.000	0.000	0.000	0.000	0.000
226	B	304	ASP	-1	-0.935	-0.970	91.932	0.010	0.010	0.000	0.000	0.000	0.000
227	B	305	GLU	-1	-0.937	-0.963	92.835	0.010	0.010	0.000	0.000	0.000	0.000
228	B	306	ALA	0	-0.091	-0.044	89.394	0.000	0.000	0.000	0.000	0.000	0.000
229	B	307	LEU	0	-0.059	-0.036	84.655	0.000	0.000	0.000	0.000	0.000	0.000
230	B	308	LYS	1	0.949	0.963	87.160	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	309	PRO	0	0.006	-0.016	85.992	0.000	0.000	0.000	0.000	0.000	0.000
232	B	310	GLY	0	0.002	0.009	83.734	0.000	0.000	0.000	0.000	0.000	0.000
233	B	311	MET	0	-0.070	-0.008	82.878	0.000	0.000	0.000	0.000	0.000	0.000
234	B	312	ASN	0	0.048	0.022	77.709	0.000	0.000	0.000	0.000	0.000	0.000
235	B	313	ALA	0	-0.034	-0.033	77.816	0.000	0.000	0.000	0.000	0.000	0.000
236	B	314	TRP	0	-0.012	0.001	69.952	0.001	0.001	0.000	0.000	0.000	0.000
237	B	315	LEU	0	0.003	-0.004	73.149	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	316	GLN	0	0.001	0.014	68.200	0.001	0.001	0.000	0.000	0.000	0.000
239	B	317	LEU	0	0.009	-0.005	66.485	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	318	ASN	0	-0.010	0.002	67.042	0.001	0.001	0.000	0.000	0.000	0.000
241	B	319	THR	0	0.006	0.002	64.902	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	320	ALA	0	0.022	0.013	62.310	0.001	0.001	0.000	0.000	0.000	0.000
243	B	321	SER	0	-0.019	0.004	59.333	0.000	0.000	0.000	0.000	0.000	0.000
244	B	322	GLU	-1	-0.848	-0.921	60.842	0.011	0.011	0.000	0.000	0.000	0.000
245	B	323	PRO	0	-0.062	-0.037	58.120	0.001	0.001	0.000	0.000	0.000	0.000
246	B	324	MET	0	-0.027	-0.014	54.423	0.000	0.000	0.000	0.000	0.000	0.000
247	B	325	LEU	0	-0.022	-0.001	48.535	0.000	0.000	0.000	0.000	0.000	0.000
248	B	326	LEU	0	-0.015	0.004	50.618	0.001	0.001	0.000	0.000	0.000	0.000
249	B	327	ILE	0	0.030	0.007	44.544	0.000	0.000	0.000	0.000	0.000	0.000
250	B	328	PRO	0	0.014	-0.001	45.123	0.000	0.000	0.000	0.000	0.000	0.000
251	B	329	SER	0	0.055	-0.001	45.630	0.001	0.001	0.000	0.000	0.000	0.000
252	B	330	GLN	0	-0.033	-0.016	43.051	0.002	0.002	0.000	0.000	0.000	0.000
253	B	331	ALA	0	-0.040	-0.021	41.292	0.003	0.003	0.000	0.000	0.000	0.000
254	B	332	LEU	0	-0.068	-0.009	40.948	0.000	0.000	0.000	0.000	0.000	0.000
255	B	333	ILE	0	-0.003	-0.006	36.094	0.002	0.002	0.000	0.000	0.000	0.000
256	B	334	ASP	-1	-0.837	-0.938	40.137	0.034	0.034	0.000	0.000	0.000	0.000
257	B	335	THR	0	-0.019	0.001	38.445	0.001	0.001	0.000	0.000	0.000	0.000
258	B	336	GLY	0	0.056	0.026	41.559	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	337	SER	0	-0.047	-0.023	42.508	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	338	GLU	-1	-0.966	-0.990	39.202	0.031	0.031	0.000	0.000	0.000	0.000
261	B	339	GLN	0	-0.036	-0.002	41.108	0.000	0.000	0.000	0.000	0.000	0.000
262	B	340	ARG	1	0.876	0.918	36.483	-0.041	-0.041	0.000	0.000	0.000	0.000
263	B	341	VAL	0	0.042	0.041	39.407	0.002	0.002	0.000	0.000	0.000	0.000
264	B	342	ILE	0	0.017	0.008	33.564	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	343	THR	0	-0.041	-0.029	36.217	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	344	VAL	0	-0.029	-0.018	34.164	0.003	0.003	0.000	0.000	0.000	0.000
267	B	345	ASP	-1	-0.851	-0.918	32.615	0.021	0.021	0.000	0.000	0.000	0.000
268	B	346	ALA	0	-0.040	-0.029	35.378	0.002	0.002	0.000	0.000	0.000	0.000
269	B	347	ASP	-1	-0.898	-0.948	30.583	0.009	0.009	0.000	0.000	0.000	0.000
270	B	348	GLY	0	-0.028	-0.011	31.601	0.004	0.004	0.000	0.000	0.000	0.000
271	B	349	ARG	1	0.879	0.941	24.059	-0.051	-0.051	0.000	0.000	0.000	0.000
272	B	350	PHE	0	0.007	-0.011	29.678	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	351	VAL	0	0.016	0.008	30.364	0.000	0.000	0.000	0.000	0.000	0.000
274	B	352	PRO	0	-0.020	-0.005	31.610	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	353	LYS	1	0.933	0.987	34.671	-0.023	-0.023	0.000	0.000	0.000	0.000
276	B	354	ARG	1	0.930	0.962	37.945	-0.025	-0.025	0.000	0.000	0.000	0.000
277	B	355	VAL	0	-0.003	0.002	40.412	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	356	ALA	0	-0.013	-0.002	43.879	0.001	0.001	0.000	0.000	0.000	0.000
279	B	357	VAL	0	0.052	0.015	46.752	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	358	PHE	0	-0.077	-0.023	49.236	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	359	GLN	0	0.055	0.010	52.940	0.000	0.000	0.000	0.000	0.000	0.000
282	B	360	ALA	0	0.025	0.018	51.312	0.000	0.000	0.000	0.000	0.000	0.000
283	B	361	SER	0	-0.022	-0.009	53.322	0.000	0.000	0.000	0.000	0.000	0.000
284	B	362	GLN	0	0.039	0.016	55.318	0.000	0.000	0.000	0.000	0.000	0.000
285	B	363	GLY	0	0.040	0.034	51.562	0.000	0.000	0.000	0.000	0.000	0.000
286	B	364	VAL	0	-0.035	-0.006	50.109	0.002	0.002	0.000	0.000	0.000	0.000
287	B	365	THR	0	0.015	-0.002	48.196	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	366	ALA	0	0.035	0.019	50.070	0.000	0.000	0.000	0.000	0.000	0.000
289	B	367	LEU	0	-0.023	-0.027	45.330	0.001	0.001	0.000	0.000	0.000	0.000
290	B	368	ARG	1	0.921	0.964	49.876	-0.020	-0.020	0.000	0.000	0.000	0.000
291	B	369	SER	0	-0.027	-0.029	48.373	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	370	GLY	0	0.042	0.018	44.452	0.002	0.002	0.000	0.000	0.000	0.000
293	B	371	LEU	0	-0.027	0.003	41.480	0.000	0.000	0.000	0.000	0.000	0.000
294	B	372	ALA	0	-0.007	-0.003	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	373	GLU	-1	-0.895	-0.971	45.896	0.014	0.014	0.000	0.000	0.000	0.000
296	B	374	GLY	0	0.013	0.012	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	375	GLU	-1	-0.876	-0.936	40.633	0.020	0.020	0.000	0.000	0.000	0.000
298	B	376	LYS	1	0.968	0.984	39.564	-0.021	-0.021	0.000	0.000	0.000	0.000
299	B	377	VAL	0	0.026	0.010	39.162	0.000	0.000	0.000	0.000	0.000	0.000
300	B	378	VAL	0	0.038	0.031	35.588	0.000	0.000	0.000	0.000	0.000	0.000
301	B	379	SER	0	-0.012	-0.006	38.613	0.001	0.001	0.000	0.000	0.000	0.000
302	B	380	SER	0	-0.089	-0.071	37.362	0.002	0.002	0.000	0.000	0.000	0.000
303	B	381	GLY	0	0.102	0.077	37.594	0.001	0.001	0.000	0.000	0.000	0.000
304	B	382	LEU	0	-0.060	-0.034	37.235	0.002	0.002	0.000	0.000	0.000	0.000
305	B	383	PHE	0	-0.010	-0.022	32.502	0.004	0.004	0.000	0.000	0.000	0.000
306	B	384	LEU	0	-0.030	-0.009	31.716	0.006	0.006	0.000	0.000	0.000	0.000
307	B	385	ILE	0	-0.054	-0.023	31.764	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	386	ASP	-1	-0.893	-0.960	33.966	0.063	0.063	0.000	0.000	0.000	0.000
309	B	387	SER	0	-0.054	-0.027	36.074	0.001	0.001	0.000	0.000	0.000	0.000
310	B	388	GLU	-1	-0.805	-0.916	33.890	0.069	0.069	0.000	0.000	0.000	0.000
311	B	389	ALA	0	-0.082	-0.001	31.206	0.005	0.005	0.000	0.000	0.000	0.000
312	B	390	ASN	0	0.024	0.013	31.219	-0.007	-0.007	0.000	0.000	0.000	0.000
313	B	391	ILE	0	0.106	0.035	31.983	0.002	0.002	0.000	0.000	0.000	0.000
314	B	392	SER	0	-0.014	-0.015	33.048	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	393	GLY	0	0.013	0.004	29.322	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	394	ALA	0	-0.084	-0.053	27.999	0.007	0.007	0.000	0.000	0.000	0.000
317	B	395	LEU	0	0.024	0.006	29.045	0.002	0.002	0.000	0.000	0.000	0.000
318	B	396	GLU	-1	-0.903	-0.950	26.420	0.053	0.053	0.000	0.000	0.000	0.000
319	B	397	ARG	1	0.946	0.980	23.303	-0.127	-0.127	0.000	0.000	0.000	0.000
320	B	398	MET	0	-0.051	-0.015	24.520	0.006	0.006	0.000	0.000	0.000	0.000
321	B	399	ARG	1	0.888	0.964	26.384	-0.051	-0.051	0.000	0.000	0.000	0.000
322	B	400	SER	0	-0.001	0.007	21.286	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:79:ALA)