FMO DATABASE

FMODB ID: KGN33

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3647987.232021
FMO2-HF: Nuclear repulsion	3526750.914798
FMO2-HF: Total energy	-121236.317223
FMO2-MP2: Total energy	-121594.025317

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.
0.09	1.212	-0.008	-0.468	-0.646	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 : 0.021 / q_NPA : -0.004

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	0.011	0.020	3.862	-0.104	1.018	-0.008	-0.468	-0.646	0.002
4	B	82	VAL	0	-0.021	-0.010	6.029	0.135	0.135	0.000	0.000	0.000	0.000
5	B	83	ARG	1	0.889	0.926	8.875	0.018	0.018	0.000	0.000	0.000	0.000
6	B	84	ILE	0	0.028	0.020	11.744	0.007	0.007	0.000	0.000	0.000	0.000
7	B	85	ASP	-1	-0.758	-0.841	14.920	0.081	0.081	0.000	0.000	0.000	0.000
8	B	86	PRO	0	-0.036	-0.029	16.179	0.024	0.024	0.000	0.000	0.000	0.000
9	B	87	THR	0	-0.057	-0.029	18.278	0.002	0.002	0.000	0.000	0.000	0.000
10	B	88	GLN	0	-0.013	-0.025	22.120	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	89	THR	0	-0.011	0.000	22.949	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	90	GLN	0	-0.016	-0.010	25.425	0.010	0.010	0.000	0.000	0.000	0.000
13	B	91	ASN	0	0.043	0.012	25.908	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	92	LEU	0	-0.005	0.000	27.657	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	93	GLY	0	0.006	0.011	31.373	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	94	VAL	0	0.012	0.004	33.287	0.004	0.004	0.000	0.000	0.000	0.000
17	B	95	LYS	1	0.966	0.995	35.881	-0.053	-0.053	0.000	0.000	0.000	0.000
18	B	96	THR	0	-0.008	-0.005	38.136	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	97	ALA	0	-0.013	-0.003	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	98	THR	0	0.008	-0.010	42.911	0.000	0.000	0.000	0.000	0.000	0.000
21	B	99	VAL	0	-0.024	0.005	44.268	0.000	0.000	0.000	0.000	0.000	0.000
22	B	100	THR	0	-0.006	-0.006	46.930	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	101	ARG	1	0.897	0.938	50.664	-0.015	-0.015	0.000	0.000	0.000	0.000
24	B	102	GLY	0	0.021	0.009	53.789	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	103	PRO	0	-0.016	0.013	56.250	0.000	0.000	0.000	0.000	0.000	0.000
26	B	104	LEU	0	-0.008	-0.006	54.422	0.001	0.001	0.000	0.000	0.000	0.000
27	B	105	THR	0	0.004	-0.010	58.027	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	106	PHE	0	0.017	0.005	59.404	0.001	0.001	0.000	0.000	0.000	0.000
29	B	107	ALA	0	0.026	0.009	62.781	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	108	GLN	0	-0.043	-0.018	62.641	0.001	0.001	0.000	0.000	0.000	0.000
31	B	109	SER	0	0.030	-0.006	66.384	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	110	PHE	0	-0.003	-0.006	65.927	0.001	0.001	0.000	0.000	0.000	0.000
33	B	111	PRO	0	0.036	0.034	69.639	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	112	ALA	0	0.005	-0.014	72.664	0.000	0.000	0.000	0.000	0.000	0.000
35	B	113	ASN	0	-0.017	-0.006	76.129	0.000	0.000	0.000	0.000	0.000	0.000
36	B	114	VAL	0	0.027	0.020	79.620	0.000	0.000	0.000	0.000	0.000	0.000
37	B	115	SER	0	-0.055	-0.037	83.134	0.000	0.000	0.000	0.000	0.000	0.000
38	B	116	TYR	0	0.070	0.004	85.010	0.000	0.000	0.000	0.000	0.000	0.000
39	B	117	ASN	0	-0.026	-0.022	87.008	0.000	0.000	0.000	0.000	0.000	0.000
40	B	118	GLU	-1	-0.875	-0.942	85.736	0.011	0.011	0.000	0.000	0.000	0.000
41	B	119	TYR	0	-0.018	-0.011	85.001	0.000	0.000	0.000	0.000	0.000	0.000
42	B	120	GLN	0	-0.030	-0.004	90.817	0.000	0.000	0.000	0.000	0.000	0.000
43	B	121	TYR	0	0.019	-0.002	88.752	0.000	0.000	0.000	0.000	0.000	0.000
44	B	122	ALA	0	-0.031	-0.013	94.071	0.000	0.000	0.000	0.000	0.000	0.000
45	B	123	ILE	0	0.003	0.002	94.138	0.000	0.000	0.000	0.000	0.000	0.000
46	B	124	VAL	0	-0.033	-0.011	98.263	0.000	0.000	0.000	0.000	0.000	0.000
47	B	125	GLN	0	0.002	-0.008	99.103	0.000	0.000	0.000	0.000	0.000	0.000
48	B	126	ALA	0	0.007	0.010	103.374	0.000	0.000	0.000	0.000	0.000	0.000
49	B	127	ARG	1	0.888	0.929	105.569	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	128	ALA	0	-0.005	0.003	108.298	0.000	0.000	0.000	0.000	0.000	0.000
51	B	129	ALA	0	0.024	0.019	110.052	0.000	0.000	0.000	0.000	0.000	0.000
52	B	130	GLY	0	0.031	0.002	110.947	0.000	0.000	0.000	0.000	0.000	0.000
53	B	131	PHE	0	-0.017	0.008	112.126	0.000	0.000	0.000	0.000	0.000	0.000
54	B	132	ILE	0	-0.009	0.002	108.616	0.000	0.000	0.000	0.000	0.000	0.000
55	B	133	ASP	-1	-0.825	-0.874	112.591	0.007	0.007	0.000	0.000	0.000	0.000
56	B	134	LYS	1	0.826	0.893	113.820	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	135	VAL	0	0.011	0.008	107.218	0.000	0.000	0.000	0.000	0.000	0.000
58	B	136	TYR	0	-0.048	-0.036	108.942	0.000	0.000	0.000	0.000	0.000	0.000
59	B	137	PRO	0	-0.030	-0.021	108.111	0.000	0.000	0.000	0.000	0.000	0.000
60	B	138	LEU	0	0.022	0.029	103.812	0.000	0.000	0.000	0.000	0.000	0.000
61	B	139	THR	0	-0.026	-0.015	99.832	0.000	0.000	0.000	0.000	0.000	0.000
62	B	140	VAL	0	-0.006	0.004	94.957	0.000	0.000	0.000	0.000	0.000	0.000
63	B	141	GLY	0	0.012	0.005	95.374	0.000	0.000	0.000	0.000	0.000	0.000
64	B	142	ASP	-1	-0.834	-0.904	96.435	0.010	0.010	0.000	0.000	0.000	0.000
65	B	143	LYS	1	0.861	0.925	96.791	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	144	VAL	0	-0.022	-0.021	99.373	0.000	0.000	0.000	0.000	0.000	0.000
67	B	145	GLN	0	0.050	0.035	100.821	0.000	0.000	0.000	0.000	0.000	0.000
68	B	146	LYS	1	0.962	0.988	103.240	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	147	GLY	0	-0.024	-0.011	104.536	0.000	0.000	0.000	0.000	0.000	0.000
70	B	148	THR	0	-0.035	-0.040	105.427	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	PRO	0	-0.065	-0.035	107.061	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	LEU	0	0.028	0.031	103.859	0.000	0.000	0.000	0.000	0.000	0.000
73	B	151	LEU	0	0.007	-0.012	106.845	0.000	0.000	0.000	0.000	0.000	0.000
74	B	152	ASP	-1	-0.781	-0.843	110.020	0.007	0.007	0.000	0.000	0.000	0.000
75	B	153	LEU	0	-0.011	-0.011	109.947	0.000	0.000	0.000	0.000	0.000	0.000
76	B	154	THR	0	0.012	-0.019	113.775	0.000	0.000	0.000	0.000	0.000	0.000
77	B	155	ILE	0	-0.046	-0.020	111.799	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	PRO	0	0.003	-0.017	115.781	0.000	0.000	0.000	0.000	0.000	0.000
79	B	157	ASP	-1	-0.893	-0.945	113.464	0.006	0.006	0.000	0.000	0.000	0.000
80	B	158	TRP	0	0.048	0.011	111.873	0.000	0.000	0.000	0.000	0.000	0.000
81	B	159	VAL	0	0.002	0.014	118.450	0.000	0.000	0.000	0.000	0.000	0.000
82	B	160	GLU	-1	-0.918	-0.941	121.544	0.005	0.005	0.000	0.000	0.000	0.000
83	B	161	ALA	0	0.059	0.020	119.964	0.000	0.000	0.000	0.000	0.000	0.000
84	B	162	GLN	0	0.001	-0.026	120.449	0.000	0.000	0.000	0.000	0.000	0.000
85	B	163	SER	0	0.003	-0.013	123.432	0.000	0.000	0.000	0.000	0.000	0.000
86	B	164	GLU	-1	-0.848	-0.898	123.573	0.005	0.005	0.000	0.000	0.000	0.000
87	B	165	TYR	0	0.034	0.006	123.973	0.000	0.000	0.000	0.000	0.000	0.000
88	B	166	LEU	0	-0.016	-0.010	126.034	0.000	0.000	0.000	0.000	0.000	0.000
89	B	167	LEU	0	0.039	0.032	128.996	0.000	0.000	0.000	0.000	0.000	0.000
90	B	168	LEU	0	0.008	-0.006	126.379	0.000	0.000	0.000	0.000	0.000	0.000
91	B	169	ARG	1	0.844	0.940	128.048	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	170	GLU	-1	-0.953	-0.973	131.319	0.004	0.004	0.000	0.000	0.000	0.000
93	B	171	THR	0	-0.048	-0.032	133.967	0.000	0.000	0.000	0.000	0.000	0.000
94	B	172	GLY	0	-0.055	-0.015	134.082	0.000	0.000	0.000	0.000	0.000	0.000
95	B	173	GLY	0	-0.007	0.002	131.044	0.000	0.000	0.000	0.000	0.000	0.000
96	B	174	THR	0	-0.019	-0.026	128.547	0.000	0.000	0.000	0.000	0.000	0.000
97	B	175	ALA	0	0.009	0.010	126.495	0.000	0.000	0.000	0.000	0.000	0.000
98	B	176	THR	0	0.100	0.040	123.829	0.000	0.000	0.000	0.000	0.000	0.000
99	B	177	GLN	0	0.007	0.021	123.406	0.000	0.000	0.000	0.000	0.000	0.000
100	B	178	THR	0	-0.014	-0.015	124.207	0.000	0.000	0.000	0.000	0.000	0.000
101	B	179	GLU	-1	-0.921	-0.970	120.633	0.005	0.005	0.000	0.000	0.000	0.000
102	B	180	GLY	0	0.019	0.013	119.764	0.000	0.000	0.000	0.000	0.000	0.000
103	B	181	ILE	0	-0.039	-0.015	119.452	0.000	0.000	0.000	0.000	0.000	0.000
104	B	182	LEU	0	0.001	-0.008	119.070	0.000	0.000	0.000	0.000	0.000	0.000
105	B	183	GLU	-1	-0.806	-0.860	114.063	0.005	0.005	0.000	0.000	0.000	0.000
106	B	184	ARG	1	0.863	0.906	114.925	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	185	LEU	0	-0.002	0.005	115.456	0.000	0.000	0.000	0.000	0.000	0.000
108	B	186	ARG	1	0.800	0.855	109.749	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	187	LEU	0	-0.080	-0.034	110.139	0.000	0.000	0.000	0.000	0.000	0.000
110	B	188	ALA	0	-0.006	0.012	110.559	0.000	0.000	0.000	0.000	0.000	0.000
111	B	189	GLY	0	0.005	0.007	109.978	0.000	0.000	0.000	0.000	0.000	0.000
112	B	190	MET	0	-0.037	0.013	110.686	0.000	0.000	0.000	0.000	0.000	0.000
113	B	191	PRO	0	0.010	-0.002	110.834	0.000	0.000	0.000	0.000	0.000	0.000
114	B	192	GLU	-1	-0.777	-0.892	111.633	0.006	0.006	0.000	0.000	0.000	0.000
115	B	193	ALA	0	-0.063	-0.031	113.514	0.000	0.000	0.000	0.000	0.000	0.000
116	B	194	ASP	-1	-0.791	-0.883	114.550	0.006	0.006	0.000	0.000	0.000	0.000
117	B	195	ILE	0	0.033	0.023	115.398	0.000	0.000	0.000	0.000	0.000	0.000
118	B	196	ARG	1	0.850	0.911	113.229	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	197	ARG	1	0.866	0.913	114.734	-0.006	-0.006	0.000	0.000	0.000	0.000
120	B	198	LEU	0	0.006	0.030	121.056	0.000	0.000	0.000	0.000	0.000	0.000
121	B	199	ILE	0	-0.034	-0.015	122.156	0.000	0.000	0.000	0.000	0.000	0.000
122	B	200	ALA	0	-0.012	0.006	123.909	0.000	0.000	0.000	0.000	0.000	0.000
123	B	201	THR	0	-0.037	-0.034	124.910	0.000	0.000	0.000	0.000	0.000	0.000
124	B	202	GLN	0	-0.032	-0.028	127.026	0.000	0.000	0.000	0.000	0.000	0.000
125	B	203	LYS	1	0.896	0.950	126.640	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	204	ILE	0	0.020	0.016	123.152	0.000	0.000	0.000	0.000	0.000	0.000
127	B	205	GLN	0	-0.035	-0.020	119.781	0.000	0.000	0.000	0.000	0.000	0.000
128	B	206	THR	0	0.023	0.005	119.620	0.000	0.000	0.000	0.000	0.000	0.000
129	B	207	ARG	1	0.861	0.933	116.974	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	208	PHE	0	-0.018	-0.006	114.085	0.000	0.000	0.000	0.000	0.000	0.000
131	B	209	THR	0	-0.028	-0.043	112.169	0.000	0.000	0.000	0.000	0.000	0.000
132	B	210	LEU	0	-0.012	0.014	106.822	0.000	0.000	0.000	0.000	0.000	0.000
133	B	211	LYS	1	0.903	0.931	107.603	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	212	ALA	0	0.064	0.043	102.773	0.000	0.000	0.000	0.000	0.000	0.000
135	B	213	PRO	0	-0.013	-0.012	101.438	0.000	0.000	0.000	0.000	0.000	0.000
136	B	214	ILE	0	-0.050	-0.029	96.893	0.000	0.000	0.000	0.000	0.000	0.000
137	B	215	ASP	-1	-0.822	-0.911	99.025	0.009	0.009	0.000	0.000	0.000	0.000
138	B	216	GLY	0	-0.030	-0.020	96.348	0.000	0.000	0.000	0.000	0.000	0.000
139	B	217	VAL	0	-0.018	0.003	94.068	0.000	0.000	0.000	0.000	0.000	0.000
140	B	218	ILE	0	-0.028	-0.004	95.840	0.000	0.000	0.000	0.000	0.000	0.000
141	B	219	THR	0	-0.017	-0.036	91.758	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	ALA	0	-0.002	-0.004	93.793	0.000	0.000	0.000	0.000	0.000	0.000
143	B	221	PHE	0	-0.031	-0.030	96.425	0.000	0.000	0.000	0.000	0.000	0.000
144	B	222	ASP	-1	-0.852	-0.914	97.515	0.010	0.010	0.000	0.000	0.000	0.000
145	B	223	LEU	0	-0.026	-0.014	100.824	0.000	0.000	0.000	0.000	0.000	0.000
146	B	224	ARG	1	0.849	0.881	102.360	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	225	ALA	0	0.019	-0.007	107.292	0.000	0.000	0.000	0.000	0.000	0.000
148	B	226	GLY	0	0.013	0.015	110.693	0.000	0.000	0.000	0.000	0.000	0.000
149	B	227	MET	0	-0.006	0.045	104.298	0.000	0.000	0.000	0.000	0.000	0.000
150	B	228	ASN	0	0.022	0.001	109.922	0.000	0.000	0.000	0.000	0.000	0.000
151	B	229	ILE	0	-0.012	-0.009	106.483	0.000	0.000	0.000	0.000	0.000	0.000
152	B	230	ALA	0	0.010	0.003	105.130	0.000	0.000	0.000	0.000	0.000	0.000
153	B	231	LYS	1	0.896	0.933	104.469	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	232	ASP	-1	-0.844	-0.914	99.892	0.008	0.008	0.000	0.000	0.000	0.000
155	B	233	ASN	0	0.000	0.004	100.027	0.000	0.000	0.000	0.000	0.000	0.000
156	B	234	VAL	0	0.033	0.008	96.974	0.000	0.000	0.000	0.000	0.000	0.000
157	B	235	VAL	0	-0.013	-0.015	100.305	0.000	0.000	0.000	0.000	0.000	0.000
158	B	236	ALA	0	-0.014	-0.008	100.320	0.000	0.000	0.000	0.000	0.000	0.000
159	B	237	LYS	1	0.854	0.957	90.657	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	238	ILE	0	0.004	-0.004	96.771	0.000	0.000	0.000	0.000	0.000	0.000
161	B	239	GLN	0	0.049	0.032	89.209	0.000	0.000	0.000	0.000	0.000	0.000
162	B	240	GLY	0	0.077	0.039	93.985	0.000	0.000	0.000	0.000	0.000	0.000
163	B	241	MET	0	-0.056	-0.049	90.577	0.000	0.000	0.000	0.000	0.000	0.000
164	B	242	ASP	-1	-0.860	-0.914	91.538	0.010	0.010	0.000	0.000	0.000	0.000
165	B	243	PRO	0	0.038	0.031	89.865	0.000	0.000	0.000	0.000	0.000	0.000
166	B	244	VAL	0	-0.026	-0.002	86.115	0.000	0.000	0.000	0.000	0.000	0.000
167	B	245	TRP	0	-0.037	-0.018	83.884	0.000	0.000	0.000	0.000	0.000	0.000
168	B	246	VAL	0	-0.021	-0.014	79.409	0.000	0.000	0.000	0.000	0.000	0.000
169	B	247	THR	0	0.002	-0.002	76.931	0.000	0.000	0.000	0.000	0.000	0.000
170	B	248	ALA	0	-0.003	-0.010	73.847	0.000	0.000	0.000	0.000	0.000	0.000
171	B	249	ALA	0	0.022	0.027	70.915	0.000	0.000	0.000	0.000	0.000	0.000
172	B	250	ILE	0	-0.007	-0.012	67.329	0.001	0.001	0.000	0.000	0.000	0.000
173	B	251	PRO	0	0.000	-0.005	63.354	0.000	0.000	0.000	0.000	0.000	0.000
174	B	252	GLU	-1	-0.816	-0.917	62.307	0.020	0.020	0.000	0.000	0.000	0.000
175	B	253	SER	0	0.001	0.002	59.167	0.000	0.000	0.000	0.000	0.000	0.000
176	B	254	ILE	0	0.008	0.011	60.549	0.000	0.000	0.000	0.000	0.000	0.000
177	B	255	ALA	0	0.032	0.018	62.924	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	256	TRP	0	-0.069	-0.048	59.415	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	257	LEU	0	-0.006	0.013	62.792	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	258	VAL	0	-0.004	-0.027	64.751	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	259	LYS	1	0.786	0.889	65.805	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	260	ASP	-1	-0.808	-0.881	67.235	0.013	0.013	0.000	0.000	0.000	0.000
183	B	261	ALA	0	-0.028	-0.006	69.696	0.000	0.000	0.000	0.000	0.000	0.000
184	B	262	SER	0	0.015	-0.002	70.674	0.000	0.000	0.000	0.000	0.000	0.000
185	B	263	GLN	0	-0.029	-0.011	72.877	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	264	PHE	0	0.066	0.040	70.687	0.001	0.001	0.000	0.000	0.000	0.000
187	B	265	THR	0	-0.075	-0.046	74.404	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	266	LEU	0	-0.012	0.029	75.699	0.001	0.001	0.000	0.000	0.000	0.000
189	B	267	THR	0	0.002	-0.008	76.547	0.000	0.000	0.000	0.000	0.000	0.000
190	B	268	VAL	0	0.084	0.019	78.878	0.000	0.000	0.000	0.000	0.000	0.000
191	B	269	PRO	0	-0.004	-0.002	78.196	0.000	0.000	0.000	0.000	0.000	0.000
192	B	270	ALA	0	0.003	0.009	80.908	0.000	0.000	0.000	0.000	0.000	0.000
193	B	271	ARG	1	0.830	0.901	84.007	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	272	PRO	0	0.024	0.007	82.706	0.000	0.000	0.000	0.000	0.000	0.000
195	B	273	ASP	-1	-0.795	-0.875	83.712	0.012	0.012	0.000	0.000	0.000	0.000
196	B	274	LYS	1	0.781	0.867	85.205	-0.012	-0.012	0.000	0.000	0.000	0.000
197	B	275	THR	0	-0.058	-0.014	80.084	0.000	0.000	0.000	0.000	0.000	0.000
198	B	276	LEU	0	0.026	0.020	80.933	0.000	0.000	0.000	0.000	0.000	0.000
199	B	277	THR	0	-0.013	-0.009	77.775	0.000	0.000	0.000	0.000	0.000	0.000
200	B	278	ILE	0	-0.013	-0.005	77.550	0.000	0.000	0.000	0.000	0.000	0.000
201	B	279	ARG	1	0.938	0.954	76.964	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	280	LYS	1	0.852	0.934	77.770	-0.012	-0.012	0.000	0.000	0.000	0.000
203	B	281	TRP	0	0.044	0.022	73.393	0.000	0.000	0.000	0.000	0.000	0.000
204	B	282	THR	0	-0.024	-0.019	77.800	0.000	0.000	0.000	0.000	0.000	0.000
205	B	283	LEU	0	0.037	0.020	70.113	0.000	0.000	0.000	0.000	0.000	0.000
206	B	284	LEU	0	-0.004	0.003	74.810	0.000	0.000	0.000	0.000	0.000	0.000
207	B	285	PRO	0	-0.003	-0.006	73.618	0.000	0.000	0.000	0.000	0.000	0.000
208	B	286	GLY	0	-0.015	-0.006	71.840	0.000	0.000	0.000	0.000	0.000	0.000
209	B	287	VAL	0	-0.040	-0.019	67.217	0.000	0.000	0.000	0.000	0.000	0.000
210	B	288	ASP	-1	-0.783	-0.866	70.534	0.018	0.018	0.000	0.000	0.000	0.000
211	B	289	ALA	0	-0.003	-0.011	68.054	0.001	0.001	0.000	0.000	0.000	0.000
212	B	290	ALA	0	-0.037	-0.016	67.182	0.001	0.001	0.000	0.000	0.000	0.000
213	B	291	THR	0	-0.057	-0.052	66.816	0.001	0.001	0.000	0.000	0.000	0.000
214	B	292	ARG	1	0.868	0.940	63.370	-0.021	-0.021	0.000	0.000	0.000	0.000
215	B	293	THR	0	-0.022	-0.016	65.489	0.000	0.000	0.000	0.000	0.000	0.000
216	B	294	LEU	0	0.026	0.021	66.613	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	295	GLN	0	0.002	0.005	70.168	0.000	0.000	0.000	0.000	0.000	0.000
218	B	296	LEU	0	-0.018	0.004	73.115	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	297	ARG	1	0.949	0.986	75.195	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	298	LEU	0	-0.011	-0.023	77.916	0.000	0.000	0.000	0.000	0.000	0.000
221	B	299	GLU	-1	-0.861	-0.922	81.056	0.011	0.011	0.000	0.000	0.000	0.000
222	B	300	VAL	0	-0.030	-0.018	83.519	0.000	0.000	0.000	0.000	0.000	0.000
223	B	301	ASP	-1	-0.893	-0.939	86.527	0.010	0.010	0.000	0.000	0.000	0.000
224	B	302	ASN	0	-0.062	-0.048	89.537	0.000	0.000	0.000	0.000	0.000	0.000
225	B	303	ALA	0	0.084	0.050	91.310	0.000	0.000	0.000	0.000	0.000	0.000
226	B	304	ASP	-1	-0.836	-0.904	92.349	0.011	0.011	0.000	0.000	0.000	0.000
227	B	305	GLU	-1	-0.830	-0.900	92.940	0.011	0.011	0.000	0.000	0.000	0.000
228	B	306	ALA	0	-0.053	-0.010	89.271	0.000	0.000	0.000	0.000	0.000	0.000
229	B	307	LEU	0	0.004	-0.009	84.258	0.000	0.000	0.000	0.000	0.000	0.000
230	B	308	LYS	1	0.854	0.894	87.354	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	309	PRO	0	-0.022	-0.023	86.226	0.000	0.000	0.000	0.000	0.000	0.000
232	B	310	GLY	0	0.018	0.022	83.867	0.000	0.000	0.000	0.000	0.000	0.000
233	B	311	MET	0	-0.064	0.005	82.945	0.000	0.000	0.000	0.000	0.000	0.000
234	B	312	ASN	0	0.014	0.009	77.171	0.000	0.000	0.000	0.000	0.000	0.000
235	B	313	ALA	0	-0.015	-0.016	78.006	0.000	0.000	0.000	0.000	0.000	0.000
236	B	314	TRP	0	-0.005	0.004	70.077	0.001	0.001	0.000	0.000	0.000	0.000
237	B	315	LEU	0	0.001	-0.003	73.700	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	316	GLN	0	0.017	0.023	68.569	0.001	0.001	0.000	0.000	0.000	0.000
239	B	317	LEU	0	0.004	-0.006	67.315	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	318	ASN	0	0.006	0.006	67.307	0.001	0.001	0.000	0.000	0.000	0.000
241	B	319	THR	0	-0.003	-0.002	65.361	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	320	ALA	0	0.012	0.005	62.325	0.001	0.001	0.000	0.000	0.000	0.000
243	B	321	SER	0	-0.042	-0.027	59.517	0.000	0.000	0.000	0.000	0.000	0.000
244	B	322	GLU	-1	-0.839	-0.922	61.102	0.013	0.013	0.000	0.000	0.000	0.000
245	B	323	PRO	0	-0.058	-0.021	58.093	0.001	0.001	0.000	0.000	0.000	0.000
246	B	324	MET	0	-0.030	-0.007	54.155	0.000	0.000	0.000	0.000	0.000	0.000
247	B	325	LEU	0	-0.018	-0.002	48.593	0.000	0.000	0.000	0.000	0.000	0.000
248	B	326	LEU	0	-0.009	0.007	50.777	0.001	0.001	0.000	0.000	0.000	0.000
249	B	327	ILE	0	0.022	0.003	44.373	0.000	0.000	0.000	0.000	0.000	0.000
250	B	328	PRO	0	0.025	0.005	45.707	0.000	0.000	0.000	0.000	0.000	0.000
251	B	329	SER	0	0.008	-0.024	45.933	0.001	0.001	0.000	0.000	0.000	0.000
252	B	330	GLN	0	-0.010	-0.009	43.207	0.003	0.003	0.000	0.000	0.000	0.000
253	B	331	ALA	0	-0.037	-0.011	41.337	0.003	0.003	0.000	0.000	0.000	0.000
254	B	332	LEU	0	-0.045	-0.010	41.209	0.000	0.000	0.000	0.000	0.000	0.000
255	B	333	ILE	0	0.019	0.010	36.366	0.002	0.002	0.000	0.000	0.000	0.000
256	B	334	ASP	-1	-0.868	-0.946	40.343	0.037	0.037	0.000	0.000	0.000	0.000
257	B	335	THR	0	0.017	0.005	39.085	0.003	0.003	0.000	0.000	0.000	0.000
258	B	336	GLY	0	0.044	0.014	42.484	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	337	SER	0	0.002	0.010	42.773	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	338	GLU	-1	-0.836	-0.899	39.607	0.035	0.035	0.000	0.000	0.000	0.000
261	B	339	GLN	0	-0.014	0.007	40.424	0.002	0.002	0.000	0.000	0.000	0.000
262	B	340	ARG	1	0.779	0.862	36.085	-0.047	-0.047	0.000	0.000	0.000	0.000
263	B	341	VAL	0	0.028	0.019	39.371	0.001	0.001	0.000	0.000	0.000	0.000
264	B	342	ILE	0	0.024	0.009	33.946	0.000	0.000	0.000	0.000	0.000	0.000
265	B	343	THR	0	-0.018	-0.019	36.706	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	344	VAL	0	-0.056	-0.027	34.234	0.004	0.004	0.000	0.000	0.000	0.000
267	B	345	ASP	-1	-0.855	-0.926	32.289	0.031	0.031	0.000	0.000	0.000	0.000
268	B	346	ALA	0	-0.036	-0.034	35.549	0.002	0.002	0.000	0.000	0.000	0.000
269	B	347	ASP	-1	-0.915	-0.943	30.452	0.019	0.019	0.000	0.000	0.000	0.000
270	B	348	GLY	0	-0.048	-0.015	31.385	0.004	0.004	0.000	0.000	0.000	0.000
271	B	349	ARG	1	0.828	0.904	23.327	-0.074	-0.074	0.000	0.000	0.000	0.000
272	B	350	PHE	0	-0.004	-0.019	29.957	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	351	VAL	0	0.031	0.011	30.608	0.001	0.001	0.000	0.000	0.000	0.000
274	B	352	PRO	0	-0.024	-0.016	31.892	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	353	LYS	1	0.858	0.946	34.791	-0.029	-0.029	0.000	0.000	0.000	0.000
276	B	354	ARG	1	0.838	0.910	38.162	-0.031	-0.031	0.000	0.000	0.000	0.000
277	B	355	VAL	0	-0.024	-0.014	40.594	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	356	ALA	0	0.003	0.015	44.144	0.001	0.001	0.000	0.000	0.000	0.000
279	B	357	VAL	0	0.053	0.020	46.910	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	358	PHE	0	-0.046	-0.014	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	359	GLN	0	0.018	0.005	53.269	0.000	0.000	0.000	0.000	0.000	0.000
282	B	360	ALA	0	0.031	0.009	51.871	0.000	0.000	0.000	0.000	0.000	0.000
283	B	361	SER	0	-0.003	-0.013	53.913	0.000	0.000	0.000	0.000	0.000	0.000
284	B	362	GLN	0	0.016	0.012	55.309	0.000	0.000	0.000	0.000	0.000	0.000
285	B	363	GLY	0	0.064	0.050	52.183	0.000	0.000	0.000	0.000	0.000	0.000
286	B	364	VAL	0	-0.053	-0.004	50.601	0.002	0.002	0.000	0.000	0.000	0.000
287	B	365	THR	0	0.026	-0.007	48.572	0.000	0.000	0.000	0.000	0.000	0.000
288	B	366	ALA	0	0.036	0.026	50.474	0.000	0.000	0.000	0.000	0.000	0.000
289	B	367	LEU	0	-0.021	-0.022	45.548	0.001	0.001	0.000	0.000	0.000	0.000
290	B	368	ARG	1	0.884	0.931	50.102	-0.023	-0.023	0.000	0.000	0.000	0.000
291	B	369	SER	0	-0.008	-0.010	48.142	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	370	GLY	0	0.041	0.017	44.316	0.002	0.002	0.000	0.000	0.000	0.000
293	B	371	LEU	0	-0.040	-0.012	41.690	0.001	0.001	0.000	0.000	0.000	0.000
294	B	372	ALA	0	0.004	0.002	44.560	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	373	GLU	-1	-0.812	-0.914	45.956	0.019	0.019	0.000	0.000	0.000	0.000
296	B	374	GLY	0	-0.003	0.008	46.522	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	375	GLU	-1	-0.810	-0.889	40.855	0.025	0.025	0.000	0.000	0.000	0.000
298	B	376	LYS	1	0.937	0.972	39.853	-0.025	-0.025	0.000	0.000	0.000	0.000
299	B	377	VAL	0	0.036	0.012	39.222	0.001	0.001	0.000	0.000	0.000	0.000
300	B	378	VAL	0	0.016	0.021	35.319	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	379	SER	0	-0.025	-0.020	38.708	0.000	0.000	0.000	0.000	0.000	0.000
302	B	380	SER	0	-0.069	-0.060	37.625	0.001	0.001	0.000	0.000	0.000	0.000
303	B	381	GLY	0	0.064	0.045	37.331	0.003	0.003	0.000	0.000	0.000	0.000
304	B	382	LEU	0	-0.021	-0.018	37.344	0.003	0.003	0.000	0.000	0.000	0.000
305	B	383	PHE	0	-0.029	-0.010	32.793	0.004	0.004	0.000	0.000	0.000	0.000
306	B	384	LEU	0	-0.022	0.001	32.207	0.007	0.007	0.000	0.000	0.000	0.000
307	B	385	ILE	0	-0.007	-0.007	31.576	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	386	ASP	-1	-0.914	-0.984	34.358	0.069	0.069	0.000	0.000	0.000	0.000
309	B	387	SER	0	-0.009	0.004	36.555	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	388	GLU	-1	-0.936	-0.956	33.930	0.074	0.074	0.000	0.000	0.000	0.000
311	B	389	ALA	0	-0.025	0.002	31.935	0.007	0.007	0.000	0.000	0.000	0.000
312	B	390	ASN	0	0.019	-0.009	31.767	-0.006	-0.006	0.000	0.000	0.000	0.000
313	B	391	ILE	0	0.063	0.032	32.265	0.003	0.003	0.000	0.000	0.000	0.000
314	B	392	SER	0	-0.015	-0.012	33.245	0.000	0.000	0.000	0.000	0.000	0.000
315	B	393	GLY	0	0.065	0.033	29.305	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	394	ALA	0	-0.086	-0.038	28.056	0.010	0.010	0.000	0.000	0.000	0.000
317	B	395	LEU	0	0.030	-0.002	28.867	0.004	0.004	0.000	0.000	0.000	0.000
318	B	396	GLU	-1	-0.826	-0.887	26.880	0.058	0.058	0.000	0.000	0.000	0.000
319	B	397	ARG	1	0.897	0.947	24.044	-0.133	-0.133	0.000	0.000	0.000	0.000
320	B	398	MET	0	-0.036	-0.002	24.675	0.007	0.007	0.000	0.000	0.000	0.000
321	B	399	ARG	1	0.837	0.914	26.315	-0.059	-0.059	0.000	0.000	0.000	0.000
322	B	400	SER	0	0.008	0.014	21.867	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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