FMO DATABASE

FMODB ID: QVQ1Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3645014.82542
FMO2-HF: Nuclear repulsion	3523779.362023
FMO2-HF: Total energy	-121235.463397
FMO2-MP2: Total energy	-121593.130363

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.
-0.535	0.771	-0.016	-0.562	-0.727	0.002

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 : 0.002 / q_NPA : -0.010

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	0.018	0.017	3.804	-0.855	0.451	-0.016	-0.562	-0.727	0.002
4	B	82	VAL	0	-0.024	-0.017	6.397	0.181	0.181	0.000	0.000	0.000	0.000
5	B	83	ARG	1	0.926	0.962	8.832	0.108	0.108	0.000	0.000	0.000	0.000
6	B	84	ILE	0	0.022	0.011	11.430	0.021	0.021	0.000	0.000	0.000	0.000
7	B	85	ASP	-1	-0.818	-0.890	14.269	0.066	0.066	0.000	0.000	0.000	0.000
8	B	86	PRO	0	-0.033	-0.021	15.753	0.019	0.019	0.000	0.000	0.000	0.000
9	B	87	THR	0	-0.048	-0.017	17.977	0.004	0.004	0.000	0.000	0.000	0.000
10	B	88	GLN	0	0.011	-0.010	21.772	0.002	0.002	0.000	0.000	0.000	0.000
11	B	89	THR	0	-0.010	-0.004	22.644	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	90	GLN	0	-0.011	-0.009	24.894	0.009	0.009	0.000	0.000	0.000	0.000
13	B	91	ASN	0	0.044	0.016	25.317	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	92	LEU	0	-0.036	-0.012	27.463	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	93	GLY	0	0.021	0.026	30.830	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	94	VAL	0	-0.004	-0.005	32.948	0.003	0.003	0.000	0.000	0.000	0.000
17	B	95	LYS	1	0.961	0.989	35.488	-0.053	-0.053	0.000	0.000	0.000	0.000
18	B	96	THR	0	0.006	-0.010	37.977	0.000	0.000	0.000	0.000	0.000	0.000
19	B	97	ALA	0	-0.025	-0.019	40.434	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	98	THR	0	0.032	0.015	42.867	0.000	0.000	0.000	0.000	0.000	0.000
21	B	99	VAL	0	-0.031	-0.008	44.202	0.000	0.000	0.000	0.000	0.000	0.000
22	B	100	THR	0	-0.001	0.004	46.800	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	101	ARG	1	0.911	0.955	50.532	-0.014	-0.014	0.000	0.000	0.000	0.000
24	B	102	GLY	0	0.013	0.001	53.583	0.000	0.000	0.000	0.000	0.000	0.000
25	B	103	PRO	0	-0.009	0.017	56.206	0.000	0.000	0.000	0.000	0.000	0.000
26	B	104	LEU	0	0.013	0.003	54.174	0.001	0.001	0.000	0.000	0.000	0.000
27	B	105	THR	0	-0.027	-0.019	57.870	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	106	PHE	0	0.021	-0.011	58.854	0.001	0.001	0.000	0.000	0.000	0.000
29	B	107	ALA	0	0.024	0.002	62.423	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	108	GLN	0	-0.038	-0.012	62.753	0.001	0.001	0.000	0.000	0.000	0.000
31	B	109	SER	0	0.022	-0.015	65.973	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	110	PHE	0	-0.018	-0.012	65.711	0.001	0.001	0.000	0.000	0.000	0.000
33	B	111	PRO	0	0.051	0.036	69.273	0.000	0.000	0.000	0.000	0.000	0.000
34	B	112	ALA	0	0.012	-0.008	72.281	0.000	0.000	0.000	0.000	0.000	0.000
35	B	113	ASN	0	-0.017	-0.002	75.729	0.000	0.000	0.000	0.000	0.000	0.000
36	B	114	VAL	0	0.028	0.026	79.112	0.000	0.000	0.000	0.000	0.000	0.000
37	B	115	SER	0	-0.049	-0.028	82.714	0.000	0.000	0.000	0.000	0.000	0.000
38	B	116	TYR	0	0.064	-0.004	84.685	0.000	0.000	0.000	0.000	0.000	0.000
39	B	117	ASN	0	-0.007	-0.008	86.740	0.000	0.000	0.000	0.000	0.000	0.000
40	B	118	GLU	-1	-0.915	-0.972	84.735	0.010	0.010	0.000	0.000	0.000	0.000
41	B	119	TYR	0	-0.026	-0.022	84.828	0.000	0.000	0.000	0.000	0.000	0.000
42	B	120	GLN	0	-0.041	-0.006	90.599	0.000	0.000	0.000	0.000	0.000	0.000
43	B	121	TYR	0	0.034	0.013	88.691	0.000	0.000	0.000	0.000	0.000	0.000
44	B	122	ALA	0	-0.008	0.002	93.838	0.000	0.000	0.000	0.000	0.000	0.000
45	B	123	ILE	0	0.019	0.008	93.784	0.000	0.000	0.000	0.000	0.000	0.000
46	B	124	VAL	0	-0.025	-0.011	97.921	0.000	0.000	0.000	0.000	0.000	0.000
47	B	125	GLN	0	-0.003	-0.008	98.708	0.000	0.000	0.000	0.000	0.000	0.000
48	B	126	ALA	0	0.012	0.011	103.162	0.000	0.000	0.000	0.000	0.000	0.000
49	B	127	ARG	1	0.913	0.955	104.825	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	128	ALA	0	0.006	-0.009	108.044	0.000	0.000	0.000	0.000	0.000	0.000
51	B	129	ALA	0	0.007	0.014	109.569	0.000	0.000	0.000	0.000	0.000	0.000
52	B	130	GLY	0	0.041	0.013	110.447	0.000	0.000	0.000	0.000	0.000	0.000
53	B	131	PHE	0	-0.021	0.006	111.633	0.000	0.000	0.000	0.000	0.000	0.000
54	B	132	ILE	0	-0.009	-0.002	108.467	0.000	0.000	0.000	0.000	0.000	0.000
55	B	133	ASP	-1	-0.825	-0.882	112.347	0.006	0.006	0.000	0.000	0.000	0.000
56	B	134	LYS	1	0.827	0.885	113.546	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	135	VAL	0	-0.002	0.007	107.000	0.000	0.000	0.000	0.000	0.000	0.000
58	B	136	TYR	0	-0.079	-0.054	108.784	0.000	0.000	0.000	0.000	0.000	0.000
59	B	137	PRO	0	-0.020	-0.018	107.669	0.000	0.000	0.000	0.000	0.000	0.000
60	B	138	LEU	0	0.016	0.029	103.577	0.000	0.000	0.000	0.000	0.000	0.000
61	B	139	THR	0	-0.024	-0.017	99.403	0.000	0.000	0.000	0.000	0.000	0.000
62	B	140	VAL	0	0.013	0.019	94.607	0.000	0.000	0.000	0.000	0.000	0.000
63	B	141	GLY	0	-0.011	-0.008	95.084	0.000	0.000	0.000	0.000	0.000	0.000
64	B	142	ASP	-1	-0.851	-0.916	96.083	0.009	0.009	0.000	0.000	0.000	0.000
65	B	143	LYS	1	0.844	0.909	96.107	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	144	VAL	0	-0.020	-0.019	99.289	0.000	0.000	0.000	0.000	0.000	0.000
67	B	145	GLN	0	0.046	0.033	100.653	0.000	0.000	0.000	0.000	0.000	0.000
68	B	146	LYS	1	0.980	0.996	102.945	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	147	GLY	0	-0.030	-0.018	104.321	0.000	0.000	0.000	0.000	0.000	0.000
70	B	148	THR	0	-0.041	-0.045	105.368	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	PRO	0	-0.057	-0.031	106.970	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	LEU	0	0.025	0.026	103.675	0.000	0.000	0.000	0.000	0.000	0.000
73	B	151	LEU	0	0.002	-0.016	106.661	0.000	0.000	0.000	0.000	0.000	0.000
74	B	152	ASP	-1	-0.774	-0.845	109.789	0.006	0.006	0.000	0.000	0.000	0.000
75	B	153	LEU	0	-0.005	0.008	109.730	0.000	0.000	0.000	0.000	0.000	0.000
76	B	154	THR	0	0.021	-0.010	113.516	0.000	0.000	0.000	0.000	0.000	0.000
77	B	155	ILE	0	-0.061	-0.037	111.417	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	PRO	0	0.010	-0.020	115.575	0.000	0.000	0.000	0.000	0.000	0.000
79	B	157	ASP	-1	-0.927	-0.952	113.557	0.005	0.005	0.000	0.000	0.000	0.000
80	B	158	TRP	0	0.077	0.020	111.533	0.000	0.000	0.000	0.000	0.000	0.000
81	B	159	VAL	0	-0.005	0.007	118.042	0.000	0.000	0.000	0.000	0.000	0.000
82	B	160	GLU	-1	-0.924	-0.948	121.265	0.004	0.004	0.000	0.000	0.000	0.000
83	B	161	ALA	0	0.052	0.019	119.839	0.000	0.000	0.000	0.000	0.000	0.000
84	B	162	GLN	0	0.014	-0.004	119.986	0.000	0.000	0.000	0.000	0.000	0.000
85	B	163	SER	0	0.005	-0.009	123.160	0.000	0.000	0.000	0.000	0.000	0.000
86	B	164	GLU	-1	-0.813	-0.893	123.346	0.004	0.004	0.000	0.000	0.000	0.000
87	B	165	TYR	0	0.037	0.010	123.885	0.000	0.000	0.000	0.000	0.000	0.000
88	B	166	LEU	0	-0.044	-0.025	125.926	0.000	0.000	0.000	0.000	0.000	0.000
89	B	167	LEU	0	0.034	0.019	128.680	0.000	0.000	0.000	0.000	0.000	0.000
90	B	168	LEU	0	0.014	-0.004	126.432	0.000	0.000	0.000	0.000	0.000	0.000
91	B	169	ARG	1	0.856	0.937	128.025	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	170	GLU	-1	-0.964	-0.969	131.217	0.004	0.004	0.000	0.000	0.000	0.000
93	B	171	THR	0	-0.049	-0.024	133.811	0.000	0.000	0.000	0.000	0.000	0.000
94	B	172	GLY	0	-0.058	-0.014	133.603	0.000	0.000	0.000	0.000	0.000	0.000
95	B	173	GLY	0	0.004	0.012	130.761	0.000	0.000	0.000	0.000	0.000	0.000
96	B	174	THR	0	-0.025	-0.036	128.481	0.000	0.000	0.000	0.000	0.000	0.000
97	B	175	ALA	0	0.031	0.006	126.866	0.000	0.000	0.000	0.000	0.000	0.000
98	B	176	THR	0	0.063	0.022	123.952	0.000	0.000	0.000	0.000	0.000	0.000
99	B	177	GLN	0	0.014	0.025	123.523	0.000	0.000	0.000	0.000	0.000	0.000
100	B	178	THR	0	-0.026	-0.012	124.370	0.000	0.000	0.000	0.000	0.000	0.000
101	B	179	GLU	-1	-0.895	-0.958	120.535	0.004	0.004	0.000	0.000	0.000	0.000
102	B	180	GLY	0	0.020	0.022	119.680	0.000	0.000	0.000	0.000	0.000	0.000
103	B	181	ILE	0	-0.037	-0.011	119.365	0.000	0.000	0.000	0.000	0.000	0.000
104	B	182	LEU	0	-0.006	-0.019	119.220	0.000	0.000	0.000	0.000	0.000	0.000
105	B	183	GLU	-1	-0.808	-0.872	113.792	0.005	0.005	0.000	0.000	0.000	0.000
106	B	184	ARG	1	0.829	0.903	114.822	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	185	LEU	0	0.005	0.004	115.356	0.000	0.000	0.000	0.000	0.000	0.000
108	B	186	ARG	1	0.827	0.880	109.316	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	187	LEU	0	-0.068	-0.022	110.011	0.000	0.000	0.000	0.000	0.000	0.000
110	B	188	ALA	0	-0.018	0.008	110.442	0.000	0.000	0.000	0.000	0.000	0.000
111	B	189	GLY	0	-0.016	-0.005	109.607	0.000	0.000	0.000	0.000	0.000	0.000
112	B	190	MET	0	-0.038	-0.002	110.395	0.000	0.000	0.000	0.000	0.000	0.000
113	B	191	PRO	0	0.015	-0.001	110.327	0.000	0.000	0.000	0.000	0.000	0.000
114	B	192	GLU	-1	-0.847	-0.935	111.199	0.005	0.005	0.000	0.000	0.000	0.000
115	B	193	ALA	0	-0.091	-0.051	113.051	0.000	0.000	0.000	0.000	0.000	0.000
116	B	194	ASP	-1	-0.786	-0.893	113.919	0.006	0.006	0.000	0.000	0.000	0.000
117	B	195	ILE	0	0.028	0.019	115.142	0.000	0.000	0.000	0.000	0.000	0.000
118	B	196	ARG	1	0.948	0.973	113.498	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	197	ARG	1	0.871	0.922	114.652	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	198	LEU	0	0.009	0.039	120.817	0.000	0.000	0.000	0.000	0.000	0.000
121	B	199	ILE	0	-0.023	-0.008	122.127	0.000	0.000	0.000	0.000	0.000	0.000
122	B	200	ALA	0	-0.023	0.002	123.792	0.000	0.000	0.000	0.000	0.000	0.000
123	B	201	THR	0	-0.041	-0.037	124.619	0.000	0.000	0.000	0.000	0.000	0.000
124	B	202	GLN	0	-0.038	-0.035	126.559	0.000	0.000	0.000	0.000	0.000	0.000
125	B	203	LYS	1	0.919	0.961	126.382	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	204	ILE	0	0.015	0.014	122.920	0.000	0.000	0.000	0.000	0.000	0.000
127	B	205	GLN	0	-0.052	-0.032	119.632	0.000	0.000	0.000	0.000	0.000	0.000
128	B	206	THR	0	0.034	0.011	119.338	0.000	0.000	0.000	0.000	0.000	0.000
129	B	207	ARG	1	0.871	0.942	116.935	-0.006	-0.006	0.000	0.000	0.000	0.000
130	B	208	PHE	0	-0.013	-0.007	113.868	0.000	0.000	0.000	0.000	0.000	0.000
131	B	209	THR	0	-0.032	-0.045	111.819	0.000	0.000	0.000	0.000	0.000	0.000
132	B	210	LEU	0	-0.011	0.018	106.585	0.000	0.000	0.000	0.000	0.000	0.000
133	B	211	LYS	1	0.915	0.940	107.577	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	212	ALA	0	0.033	0.026	102.676	0.000	0.000	0.000	0.000	0.000	0.000
135	B	213	PRO	0	0.002	-0.003	101.361	0.000	0.000	0.000	0.000	0.000	0.000
136	B	214	ILE	0	-0.042	-0.028	96.555	0.000	0.000	0.000	0.000	0.000	0.000
137	B	215	ASP	-1	-0.816	-0.902	98.910	0.008	0.008	0.000	0.000	0.000	0.000
138	B	216	GLY	0	-0.033	-0.026	96.222	0.000	0.000	0.000	0.000	0.000	0.000
139	B	217	VAL	0	-0.022	-0.006	93.793	0.000	0.000	0.000	0.000	0.000	0.000
140	B	218	ILE	0	-0.012	0.009	95.547	0.000	0.000	0.000	0.000	0.000	0.000
141	B	219	THR	0	-0.003	-0.019	91.526	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	ALA	0	0.000	-0.010	93.870	0.000	0.000	0.000	0.000	0.000	0.000
143	B	221	PHE	0	-0.022	-0.018	96.250	0.000	0.000	0.000	0.000	0.000	0.000
144	B	222	ASP	-1	-0.853	-0.921	97.558	0.009	0.009	0.000	0.000	0.000	0.000
145	B	223	LEU	0	-0.041	-0.008	100.621	0.000	0.000	0.000	0.000	0.000	0.000
146	B	224	ARG	1	0.848	0.883	101.800	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	225	ALA	0	0.012	-0.008	106.719	0.000	0.000	0.000	0.000	0.000	0.000
148	B	226	GLY	0	0.016	0.011	110.114	0.000	0.000	0.000	0.000	0.000	0.000
149	B	227	MET	0	0.008	0.051	103.919	0.000	0.000	0.000	0.000	0.000	0.000
150	B	228	ASN	0	0.020	-0.002	109.418	0.000	0.000	0.000	0.000	0.000	0.000
151	B	229	ILE	0	-0.006	-0.012	106.271	0.000	0.000	0.000	0.000	0.000	0.000
152	B	230	ALA	0	0.020	0.011	104.430	0.000	0.000	0.000	0.000	0.000	0.000
153	B	231	LYS	1	0.888	0.933	104.302	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	232	ASP	-1	-0.890	-0.940	99.674	0.007	0.007	0.000	0.000	0.000	0.000
155	B	233	ASN	0	0.007	0.015	99.581	0.000	0.000	0.000	0.000	0.000	0.000
156	B	234	VAL	0	0.025	0.012	96.913	0.000	0.000	0.000	0.000	0.000	0.000
157	B	235	VAL	0	-0.023	-0.023	100.206	0.000	0.000	0.000	0.000	0.000	0.000
158	B	236	ALA	0	-0.001	-0.009	100.083	0.000	0.000	0.000	0.000	0.000	0.000
159	B	237	LYS	1	0.864	0.965	90.734	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	238	ILE	0	-0.018	-0.011	96.404	0.000	0.000	0.000	0.000	0.000	0.000
161	B	239	GLN	0	0.046	0.029	89.073	0.000	0.000	0.000	0.000	0.000	0.000
162	B	240	GLY	0	0.079	0.050	93.416	0.000	0.000	0.000	0.000	0.000	0.000
163	B	241	MET	0	-0.041	-0.046	90.134	0.000	0.000	0.000	0.000	0.000	0.000
164	B	242	ASP	-1	-0.867	-0.911	90.968	0.009	0.009	0.000	0.000	0.000	0.000
165	B	243	PRO	0	0.049	0.041	89.652	0.000	0.000	0.000	0.000	0.000	0.000
166	B	244	VAL	0	-0.022	-0.005	85.490	0.000	0.000	0.000	0.000	0.000	0.000
167	B	245	TRP	0	-0.039	-0.021	83.576	0.000	0.000	0.000	0.000	0.000	0.000
168	B	246	VAL	0	-0.013	-0.005	78.800	0.000	0.000	0.000	0.000	0.000	0.000
169	B	247	THR	0	0.008	-0.001	76.254	0.000	0.000	0.000	0.000	0.000	0.000
170	B	248	ALA	0	-0.015	-0.013	73.212	0.000	0.000	0.000	0.000	0.000	0.000
171	B	249	ALA	0	0.028	0.022	70.614	0.000	0.000	0.000	0.000	0.000	0.000
172	B	250	ILE	0	-0.025	-0.020	66.605	0.001	0.001	0.000	0.000	0.000	0.000
173	B	251	PRO	0	0.021	0.010	63.077	0.000	0.000	0.000	0.000	0.000	0.000
174	B	252	GLU	-1	-0.871	-0.945	61.843	0.018	0.018	0.000	0.000	0.000	0.000
175	B	253	SER	0	0.008	0.005	58.956	0.000	0.000	0.000	0.000	0.000	0.000
176	B	254	ILE	0	-0.016	0.002	60.228	0.000	0.000	0.000	0.000	0.000	0.000
177	B	255	ALA	0	0.059	0.019	62.527	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	256	TRP	0	-0.075	-0.052	59.018	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	257	LEU	0	-0.003	0.013	62.507	0.000	0.000	0.000	0.000	0.000	0.000
180	B	258	VAL	0	-0.006	-0.017	64.488	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	259	LYS	1	0.785	0.890	65.598	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	260	ASP	-1	-0.823	-0.894	66.988	0.011	0.011	0.000	0.000	0.000	0.000
183	B	261	ALA	0	-0.025	0.006	69.399	0.000	0.000	0.000	0.000	0.000	0.000
184	B	262	SER	0	0.005	-0.001	70.347	0.000	0.000	0.000	0.000	0.000	0.000
185	B	263	GLN	0	-0.013	-0.012	72.651	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	264	PHE	0	0.044	0.028	70.465	0.001	0.001	0.000	0.000	0.000	0.000
187	B	265	THR	0	-0.048	-0.025	74.002	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	266	LEU	0	-0.003	0.029	75.384	0.001	0.001	0.000	0.000	0.000	0.000
189	B	267	THR	0	0.006	-0.007	76.205	0.000	0.000	0.000	0.000	0.000	0.000
190	B	268	VAL	0	0.075	0.023	78.424	0.000	0.000	0.000	0.000	0.000	0.000
191	B	269	PRO	0	0.010	0.013	77.557	0.000	0.000	0.000	0.000	0.000	0.000
192	B	270	ALA	0	-0.017	-0.002	80.229	0.000	0.000	0.000	0.000	0.000	0.000
193	B	271	ARG	1	0.871	0.922	83.205	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	272	PRO	0	0.029	0.015	81.796	0.000	0.000	0.000	0.000	0.000	0.000
195	B	273	ASP	-1	-0.814	-0.903	83.056	0.012	0.012	0.000	0.000	0.000	0.000
196	B	274	LYS	1	0.814	0.909	84.856	-0.011	-0.011	0.000	0.000	0.000	0.000
197	B	275	THR	0	-0.045	-0.011	79.842	0.000	0.000	0.000	0.000	0.000	0.000
198	B	276	LEU	0	0.030	0.027	80.971	0.000	0.000	0.000	0.000	0.000	0.000
199	B	277	THR	0	-0.025	-0.016	77.728	0.000	0.000	0.000	0.000	0.000	0.000
200	B	278	ILE	0	0.001	-0.001	77.476	0.000	0.000	0.000	0.000	0.000	0.000
201	B	279	ARG	1	0.938	0.949	76.859	-0.011	-0.011	0.000	0.000	0.000	0.000
202	B	280	LYS	1	0.881	0.952	78.107	-0.010	-0.010	0.000	0.000	0.000	0.000
203	B	281	TRP	0	0.022	0.006	72.758	0.000	0.000	0.000	0.000	0.000	0.000
204	B	282	THR	0	0.006	-0.006	77.719	0.000	0.000	0.000	0.000	0.000	0.000
205	B	283	LEU	0	-0.003	-0.002	69.992	0.000	0.000	0.000	0.000	0.000	0.000
206	B	284	LEU	0	-0.029	-0.011	74.648	0.000	0.000	0.000	0.000	0.000	0.000
207	B	285	PRO	0	0.018	0.004	73.313	0.000	0.000	0.000	0.000	0.000	0.000
208	B	286	GLY	0	-0.015	0.008	72.134	0.000	0.000	0.000	0.000	0.000	0.000
209	B	287	VAL	0	-0.023	-0.015	67.062	0.000	0.000	0.000	0.000	0.000	0.000
210	B	288	ASP	-1	-0.786	-0.875	70.398	0.016	0.016	0.000	0.000	0.000	0.000
211	B	289	ALA	0	0.004	-0.006	67.994	0.000	0.000	0.000	0.000	0.000	0.000
212	B	290	ALA	0	-0.040	-0.011	67.127	0.001	0.001	0.000	0.000	0.000	0.000
213	B	291	THR	0	-0.052	-0.042	66.583	0.001	0.001	0.000	0.000	0.000	0.000
214	B	292	ARG	1	0.932	0.969	63.097	-0.018	-0.018	0.000	0.000	0.000	0.000
215	B	293	THR	0	-0.033	-0.021	65.271	0.000	0.000	0.000	0.000	0.000	0.000
216	B	294	LEU	0	0.019	0.004	66.185	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	295	GLN	0	-0.002	-0.004	69.722	0.000	0.000	0.000	0.000	0.000	0.000
218	B	296	LEU	0	-0.021	0.008	72.705	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	297	ARG	1	0.972	0.995	74.994	-0.010	-0.010	0.000	0.000	0.000	0.000
220	B	298	LEU	0	-0.024	-0.021	77.634	0.000	0.000	0.000	0.000	0.000	0.000
221	B	299	GLU	-1	-0.851	-0.914	80.840	0.010	0.010	0.000	0.000	0.000	0.000
222	B	300	VAL	0	-0.051	-0.035	83.078	0.000	0.000	0.000	0.000	0.000	0.000
223	B	301	ASP	-1	-0.883	-0.930	86.019	0.009	0.009	0.000	0.000	0.000	0.000
224	B	302	ASN	0	-0.054	-0.049	89.129	0.000	0.000	0.000	0.000	0.000	0.000
225	B	303	ALA	0	0.061	0.043	91.077	0.000	0.000	0.000	0.000	0.000	0.000
226	B	304	ASP	-1	-0.897	-0.958	91.931	0.010	0.010	0.000	0.000	0.000	0.000
227	B	305	GLU	-1	-0.820	-0.881	92.747	0.010	0.010	0.000	0.000	0.000	0.000
228	B	306	ALA	0	-0.058	-0.011	89.352	0.000	0.000	0.000	0.000	0.000	0.000
229	B	307	LEU	0	-0.019	-0.024	84.147	0.000	0.000	0.000	0.000	0.000	0.000
230	B	308	LYS	1	0.847	0.883	87.164	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	309	PRO	0	0.005	-0.015	85.966	0.000	0.000	0.000	0.000	0.000	0.000
232	B	310	GLY	0	-0.002	0.007	83.720	0.000	0.000	0.000	0.000	0.000	0.000
233	B	311	MET	0	-0.051	0.016	82.862	0.000	0.000	0.000	0.000	0.000	0.000
234	B	312	ASN	0	0.004	-0.002	76.851	0.000	0.000	0.000	0.000	0.000	0.000
235	B	313	ALA	0	-0.011	-0.016	77.787	0.000	0.000	0.000	0.000	0.000	0.000
236	B	314	TRP	0	-0.004	0.001	69.856	0.001	0.001	0.000	0.000	0.000	0.000
237	B	315	LEU	0	-0.006	-0.007	73.232	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	316	GLN	0	0.006	0.021	68.206	0.001	0.001	0.000	0.000	0.000	0.000
239	B	317	LEU	0	0.001	-0.008	66.933	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	318	ASN	0	0.002	0.007	67.028	0.001	0.001	0.000	0.000	0.000	0.000
241	B	319	THR	0	0.002	-0.004	65.049	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	320	ALA	0	0.021	0.015	62.318	0.001	0.001	0.000	0.000	0.000	0.000
243	B	321	SER	0	-0.025	-0.002	59.303	0.000	0.000	0.000	0.000	0.000	0.000
244	B	322	GLU	-1	-0.869	-0.936	60.923	0.012	0.012	0.000	0.000	0.000	0.000
245	B	323	PRO	0	-0.047	-0.027	58.004	0.001	0.001	0.000	0.000	0.000	0.000
246	B	324	MET	0	-0.028	-0.010	54.222	0.000	0.000	0.000	0.000	0.000	0.000
247	B	325	LEU	0	-0.022	-0.004	48.682	0.000	0.000	0.000	0.000	0.000	0.000
248	B	326	LEU	0	-0.004	0.006	50.610	0.001	0.001	0.000	0.000	0.000	0.000
249	B	327	ILE	0	0.024	0.004	44.398	0.000	0.000	0.000	0.000	0.000	0.000
250	B	328	PRO	0	0.024	0.002	45.103	0.000	0.000	0.000	0.000	0.000	0.000
251	B	329	SER	0	0.032	-0.023	45.618	0.000	0.000	0.000	0.000	0.000	0.000
252	B	330	GLN	0	-0.041	-0.019	43.015	0.002	0.002	0.000	0.000	0.000	0.000
253	B	331	ALA	0	-0.040	-0.022	41.280	0.003	0.003	0.000	0.000	0.000	0.000
254	B	332	LEU	0	-0.066	-0.010	40.937	0.000	0.000	0.000	0.000	0.000	0.000
255	B	333	ILE	0	-0.002	-0.006	36.185	0.002	0.002	0.000	0.000	0.000	0.000
256	B	334	ASP	-1	-0.844	-0.937	40.127	0.033	0.033	0.000	0.000	0.000	0.000
257	B	335	THR	0	-0.019	-0.005	38.456	0.001	0.001	0.000	0.000	0.000	0.000
258	B	336	GLY	0	0.054	0.026	41.550	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	337	SER	0	-0.005	-0.007	42.282	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	338	GLU	-1	-0.891	-0.921	39.086	0.029	0.029	0.000	0.000	0.000	0.000
261	B	339	GLN	0	0.004	0.016	41.102	0.001	0.001	0.000	0.000	0.000	0.000
262	B	340	ARG	1	0.777	0.864	36.225	-0.040	-0.040	0.000	0.000	0.000	0.000
263	B	341	VAL	0	0.042	0.035	39.405	0.002	0.002	0.000	0.000	0.000	0.000
264	B	342	ILE	0	0.015	0.006	33.540	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	343	THR	0	-0.015	-0.009	36.414	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	344	VAL	0	-0.055	-0.028	34.190	0.003	0.003	0.000	0.000	0.000	0.000
267	B	345	ASP	-1	-0.857	-0.929	32.488	0.027	0.027	0.000	0.000	0.000	0.000
268	B	346	ALA	0	-0.036	-0.028	35.407	0.002	0.002	0.000	0.000	0.000	0.000
269	B	347	ASP	-1	-0.903	-0.947	30.511	0.019	0.019	0.000	0.000	0.000	0.000
270	B	348	GLY	0	-0.036	-0.013	31.594	0.004	0.004	0.000	0.000	0.000	0.000
271	B	349	ARG	1	0.843	0.914	23.067	-0.063	-0.063	0.000	0.000	0.000	0.000
272	B	350	PHE	0	0.006	-0.017	29.678	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	351	VAL	0	0.026	0.012	30.359	0.000	0.000	0.000	0.000	0.000	0.000
274	B	352	PRO	0	-0.023	-0.014	31.632	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	353	LYS	1	0.875	0.947	34.666	-0.026	-0.026	0.000	0.000	0.000	0.000
276	B	354	ARG	1	0.875	0.919	37.943	-0.024	-0.024	0.000	0.000	0.000	0.000
277	B	355	VAL	0	-0.026	-0.014	40.410	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	356	ALA	0	0.003	0.011	43.875	0.001	0.001	0.000	0.000	0.000	0.000
279	B	357	VAL	0	0.055	0.017	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	358	PHE	0	-0.065	-0.020	49.230	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	359	GLN	0	0.046	0.015	52.931	0.000	0.000	0.000	0.000	0.000	0.000
282	B	360	ALA	0	0.020	0.014	51.303	0.000	0.000	0.000	0.000	0.000	0.000
283	B	361	SER	0	-0.014	-0.007	53.312	0.000	0.000	0.000	0.000	0.000	0.000
284	B	362	GLN	0	0.026	0.018	55.306	0.000	0.000	0.000	0.000	0.000	0.000
285	B	363	GLY	0	0.055	0.040	51.548	0.000	0.000	0.000	0.000	0.000	0.000
286	B	364	VAL	0	-0.041	0.009	50.095	0.002	0.002	0.000	0.000	0.000	0.000
287	B	365	THR	0	0.040	0.003	48.183	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	366	ALA	0	0.020	0.015	50.061	0.000	0.000	0.000	0.000	0.000	0.000
289	B	367	LEU	0	-0.032	-0.031	45.229	0.001	0.001	0.000	0.000	0.000	0.000
290	B	368	ARG	1	0.888	0.938	49.871	-0.020	-0.020	0.000	0.000	0.000	0.000
291	B	369	SER	0	0.009	-0.011	48.218	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	370	GLY	0	0.031	0.017	44.451	0.002	0.002	0.000	0.000	0.000	0.000
293	B	371	LEU	0	-0.029	0.004	41.409	0.000	0.000	0.000	0.000	0.000	0.000
294	B	372	ALA	0	-0.013	-0.007	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	373	GLU	-1	-0.849	-0.937	45.893	0.016	0.016	0.000	0.000	0.000	0.000
296	B	374	GLY	0	-0.005	0.004	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	375	GLU	-1	-0.827	-0.891	40.627	0.022	0.022	0.000	0.000	0.000	0.000
298	B	376	LYS	1	0.981	0.994	39.502	-0.025	-0.025	0.000	0.000	0.000	0.000
299	B	377	VAL	0	0.024	0.004	39.146	0.000	0.000	0.000	0.000	0.000	0.000
300	B	378	VAL	0	0.034	0.032	35.185	0.000	0.000	0.000	0.000	0.000	0.000
301	B	379	SER	0	-0.033	-0.017	38.601	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	380	SER	0	-0.069	-0.058	37.441	0.002	0.002	0.000	0.000	0.000	0.000
303	B	381	GLY	0	0.101	0.073	37.580	0.001	0.001	0.000	0.000	0.000	0.000
304	B	382	LEU	0	-0.062	-0.033	37.216	0.002	0.002	0.000	0.000	0.000	0.000
305	B	383	PHE	0	-0.012	-0.022	32.516	0.004	0.004	0.000	0.000	0.000	0.000
306	B	384	LEU	0	-0.026	-0.001	31.699	0.006	0.006	0.000	0.000	0.000	0.000
307	B	385	ILE	0	-0.039	-0.020	31.425	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	386	ASP	-1	-0.899	-0.961	33.947	0.061	0.061	0.000	0.000	0.000	0.000
309	B	387	SER	0	-0.043	-0.016	35.981	0.000	0.000	0.000	0.000	0.000	0.000
310	B	388	GLU	-1	-0.910	-0.988	33.580	0.066	0.066	0.000	0.000	0.000	0.000
311	B	389	ALA	0	-0.026	0.045	31.353	0.004	0.004	0.000	0.000	0.000	0.000
312	B	390	ASN	0	0.042	0.015	31.251	-0.006	-0.006	0.000	0.000	0.000	0.000
313	B	391	ILE	0	0.091	0.027	31.973	0.002	0.002	0.000	0.000	0.000	0.000
314	B	392	SER	0	-0.010	-0.012	33.249	0.000	0.000	0.000	0.000	0.000	0.000
315	B	393	GLY	0	0.032	0.016	29.312	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	394	ALA	0	-0.094	-0.060	27.991	0.007	0.007	0.000	0.000	0.000	0.000
317	B	395	LEU	0	0.044	0.010	29.035	0.002	0.002	0.000	0.000	0.000	0.000
318	B	396	GLU	-1	-0.838	-0.884	26.839	0.046	0.046	0.000	0.000	0.000	0.000
319	B	397	ARG	1	0.919	0.964	23.439	-0.119	-0.119	0.000	0.000	0.000	0.000
320	B	398	MET	0	-0.043	-0.008	24.512	0.007	0.007	0.000	0.000	0.000	0.000
321	B	399	ARG	1	0.846	0.912	26.395	-0.048	-0.048	0.000	0.000	0.000	0.000
322	B	400	SER	0	0.006	0.011	22.019	0.001	0.001	0.000	0.000	0.000	0.000

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