FMO DATABASE

FMODB ID: ZY52N

Calculation Name: 3NE5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NE5

Chain ID: C

ChEMBL ID:

UniProt ID: P38054

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3714455.996574
FMO2-HF: Nuclear repulsion	3592427.261031
FMO2-HF: Total energy	-122028.735544
FMO2-MP2: Total energy	-122388.841637

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(C:79:ALA)

Summations of interaction energy for fragment #1(C: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.
-1.828	1.451	1.163	-1.899	-2.545	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.024

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	C	81	GLY	0	0.023	0.020	3.804	-0.656	1.278	-0.013	-0.994	-0.927	0.006
4	C	82	VAL	0	-0.005	-0.004	5.806	-0.463	-0.463	0.000	0.000	0.000	0.000
5	C	83	ARG	1	0.933	0.973	6.184	-0.258	-0.258	0.000	0.000	0.000	0.000
6	C	84	ILE	0	0.049	0.010	8.333	-0.021	-0.021	0.000	0.000	0.000	0.000
7	C	85	ASP	-1	-0.798	-0.865	12.104	0.006	0.006	0.000	0.000	0.000	0.000
8	C	86	PRO	0	0.061	0.005	14.232	-0.023	-0.023	0.000	0.000	0.000	0.000
9	C	87	THR	0	-0.001	-0.010	16.751	-0.012	-0.012	0.000	0.000	0.000	0.000
10	C	88	GLN	0	-0.033	-0.014	17.187	-0.030	-0.030	0.000	0.000	0.000	0.000
11	C	89	THR	0	-0.027	-0.011	15.273	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	90	GLN	0	-0.013	-0.018	18.626	0.001	0.001	0.000	0.000	0.000	0.000
13	C	91	ASN	0	-0.021	-0.010	21.515	0.006	0.006	0.000	0.000	0.000	0.000
14	C	92	LEU	0	-0.081	-0.020	19.099	-0.002	-0.002	0.000	0.000	0.000	0.000
15	C	93	GLY	0	0.018	0.021	22.624	-0.003	-0.003	0.000	0.000	0.000	0.000
16	C	94	VAL	0	-0.040	-0.024	17.389	-0.005	-0.005	0.000	0.000	0.000	0.000
17	C	95	LYS	1	0.915	0.967	20.808	0.124	0.124	0.000	0.000	0.000	0.000
18	C	96	THR	0	-0.004	-0.008	18.457	-0.016	-0.016	0.000	0.000	0.000	0.000
19	C	97	ALA	0	-0.017	-0.017	20.451	0.022	0.022	0.000	0.000	0.000	0.000
20	C	98	THR	0	0.002	-0.008	20.671	-0.017	-0.017	0.000	0.000	0.000	0.000
21	C	99	VAL	0	0.007	0.019	19.247	0.007	0.007	0.000	0.000	0.000	0.000
22	C	100	THR	0	-0.014	-0.002	22.210	0.015	0.015	0.000	0.000	0.000	0.000
23	C	101	ARG	1	0.919	0.946	24.388	0.112	0.112	0.000	0.000	0.000	0.000
24	C	102	GLY	0	0.008	0.006	27.795	0.010	0.010	0.000	0.000	0.000	0.000
25	C	103	PRO	0	-0.018	0.009	31.335	-0.007	-0.007	0.000	0.000	0.000	0.000
26	C	104	LEU	0	0.018	0.027	31.904	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	105	THR	0	-0.028	-0.032	33.854	0.005	0.005	0.000	0.000	0.000	0.000
28	C	106	PHE	0	0.002	-0.006	36.174	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	107	ALA	0	0.031	0.025	38.675	0.005	0.005	0.000	0.000	0.000	0.000
30	C	108	GLN	0	-0.001	0.000	40.875	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	109	SER	0	0.003	0.003	43.641	0.004	0.004	0.000	0.000	0.000	0.000
32	C	110	PHE	0	-0.018	-0.015	46.037	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	111	PRO	0	-0.006	0.014	50.249	0.002	0.002	0.000	0.000	0.000	0.000
34	C	112	ALA	0	0.032	-0.001	53.745	0.000	0.000	0.000	0.000	0.000	0.000
35	C	113	ASN	0	-0.007	0.009	56.563	0.001	0.001	0.000	0.000	0.000	0.000
36	C	114	VAL	0	0.018	0.020	60.346	0.000	0.000	0.000	0.000	0.000	0.000
37	C	115	SER	0	0.000	0.003	62.614	0.000	0.000	0.000	0.000	0.000	0.000
38	C	116	TYR	0	0.048	0.000	65.504	0.000	0.000	0.000	0.000	0.000	0.000
39	C	117	ASN	0	-0.011	-0.009	66.833	0.000	0.000	0.000	0.000	0.000	0.000
40	C	118	GLU	-1	-0.914	-0.970	67.628	-0.028	-0.028	0.000	0.000	0.000	0.000
41	C	119	TYR	0	-0.031	-0.023	65.145	0.000	0.000	0.000	0.000	0.000	0.000
42	C	120	GLN	0	-0.039	-0.005	70.665	0.001	0.001	0.000	0.000	0.000	0.000
43	C	121	TYR	0	0.059	0.023	72.398	0.000	0.000	0.000	0.000	0.000	0.000
44	C	122	ALA	0	-0.008	0.000	75.109	0.001	0.001	0.000	0.000	0.000	0.000
45	C	123	ILE	0	0.003	0.002	78.126	0.000	0.000	0.000	0.000	0.000	0.000
46	C	124	VAL	0	-0.024	-0.006	81.395	0.000	0.000	0.000	0.000	0.000	0.000
47	C	125	GLN	0	0.039	0.012	84.930	0.000	0.000	0.000	0.000	0.000	0.000
48	C	126	ALA	0	0.006	0.014	87.849	0.000	0.000	0.000	0.000	0.000	0.000
49	C	127	ARG	1	0.869	0.921	87.890	0.016	0.016	0.000	0.000	0.000	0.000
50	C	128	ALA	0	0.022	0.001	92.801	0.000	0.000	0.000	0.000	0.000	0.000
51	C	129	ALA	0	-0.002	0.015	95.832	0.000	0.000	0.000	0.000	0.000	0.000
52	C	130	GLY	0	0.071	0.023	97.523	0.000	0.000	0.000	0.000	0.000	0.000
53	C	131	PHE	0	-0.038	0.004	98.607	0.000	0.000	0.000	0.000	0.000	0.000
54	C	132	ILE	0	-0.013	-0.006	93.854	0.000	0.000	0.000	0.000	0.000	0.000
55	C	133	ASP	-1	-0.825	-0.885	97.528	-0.013	-0.013	0.000	0.000	0.000	0.000
56	C	134	LYS	1	0.819	0.883	95.301	0.014	0.014	0.000	0.000	0.000	0.000
57	C	135	VAL	0	0.004	0.009	90.733	0.000	0.000	0.000	0.000	0.000	0.000
58	C	136	TYR	0	-0.078	-0.049	89.854	0.000	0.000	0.000	0.000	0.000	0.000
59	C	137	PRO	0	-0.012	-0.019	88.664	0.000	0.000	0.000	0.000	0.000	0.000
60	C	138	LEU	0	0.014	0.030	84.379	0.000	0.000	0.000	0.000	0.000	0.000
61	C	139	THR	0	-0.025	-0.016	82.599	0.000	0.000	0.000	0.000	0.000	0.000
62	C	140	VAL	0	0.004	0.014	78.710	0.000	0.000	0.000	0.000	0.000	0.000
63	C	141	GLY	0	-0.007	-0.008	76.996	0.000	0.000	0.000	0.000	0.000	0.000
64	C	142	ASP	-1	-0.838	-0.904	77.407	-0.020	-0.020	0.000	0.000	0.000	0.000
65	C	143	LYS	1	0.763	0.854	74.586	0.021	0.021	0.000	0.000	0.000	0.000
66	C	144	VAL	0	-0.011	-0.007	78.372	0.001	0.001	0.000	0.000	0.000	0.000
67	C	145	GLN	0	0.011	0.006	79.038	0.000	0.000	0.000	0.000	0.000	0.000
68	C	146	LYS	1	0.954	0.989	80.257	0.018	0.018	0.000	0.000	0.000	0.000
69	C	147	GLY	0	-0.027	-0.016	82.024	0.000	0.000	0.000	0.000	0.000	0.000
70	C	148	THR	0	-0.035	-0.045	83.566	0.000	0.000	0.000	0.000	0.000	0.000
71	C	149	PRO	0	-0.044	-0.022	86.119	0.000	0.000	0.000	0.000	0.000	0.000
72	C	150	LEU	0	0.025	0.021	84.779	0.000	0.000	0.000	0.000	0.000	0.000
73	C	151	LEU	0	-0.008	-0.019	88.731	0.000	0.000	0.000	0.000	0.000	0.000
74	C	152	ASP	-1	-0.798	-0.867	92.276	-0.014	-0.014	0.000	0.000	0.000	0.000
75	C	153	LEU	0	0.013	0.013	94.073	0.000	0.000	0.000	0.000	0.000	0.000
76	C	154	THR	0	0.006	-0.015	97.416	0.000	0.000	0.000	0.000	0.000	0.000
77	C	155	ILE	0	-0.049	-0.027	95.846	0.000	0.000	0.000	0.000	0.000	0.000
78	C	156	PRO	0	-0.015	-0.017	100.528	0.000	0.000	0.000	0.000	0.000	0.000
79	C	157	ASP	-1	-0.905	-0.948	99.539	-0.013	-0.013	0.000	0.000	0.000	0.000
80	C	158	TRP	0	0.067	0.018	95.569	0.000	0.000	0.000	0.000	0.000	0.000
81	C	159	VAL	0	-0.024	-0.005	102.694	0.000	0.000	0.000	0.000	0.000	0.000
82	C	160	GLU	-1	-0.861	-0.925	106.077	-0.011	-0.011	0.000	0.000	0.000	0.000
83	C	161	ALA	0	0.033	0.012	104.266	0.000	0.000	0.000	0.000	0.000	0.000
84	C	162	GLN	0	0.011	-0.007	103.099	0.000	0.000	0.000	0.000	0.000	0.000
85	C	163	SER	0	-0.034	-0.021	106.051	0.000	0.000	0.000	0.000	0.000	0.000
86	C	164	GLU	-1	-0.799	-0.899	108.652	-0.010	-0.010	0.000	0.000	0.000	0.000
87	C	165	TYR	0	0.031	0.000	105.588	0.000	0.000	0.000	0.000	0.000	0.000
88	C	166	LEU	0	-0.068	-0.036	107.579	0.000	0.000	0.000	0.000	0.000	0.000
89	C	167	LEU	0	0.040	0.030	110.349	0.000	0.000	0.000	0.000	0.000	0.000
90	C	168	LEU	0	-0.001	0.011	109.916	0.000	0.000	0.000	0.000	0.000	0.000
91	C	169	ARG	1	0.832	0.912	107.924	0.010	0.010	0.000	0.000	0.000	0.000
92	C	170	GLU	-1	-0.921	-0.938	111.920	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	171	THR	0	-0.087	-0.052	115.552	0.000	0.000	0.000	0.000	0.000	0.000
94	C	172	GLY	0	-0.028	-0.019	114.769	0.000	0.000	0.000	0.000	0.000	0.000
95	C	173	GLY	0	-0.016	0.004	112.495	0.000	0.000	0.000	0.000	0.000	0.000
96	C	174	THR	0	-0.026	-0.032	109.352	0.000	0.000	0.000	0.000	0.000	0.000
97	C	175	ALA	0	0.037	0.002	105.895	0.000	0.000	0.000	0.000	0.000	0.000
98	C	176	THR	0	0.025	0.004	105.153	0.000	0.000	0.000	0.000	0.000	0.000
99	C	177	GLN	0	0.050	0.036	105.563	0.000	0.000	0.000	0.000	0.000	0.000
100	C	178	THR	0	-0.010	0.004	104.972	0.000	0.000	0.000	0.000	0.000	0.000
101	C	179	GLU	-1	-0.911	-0.961	98.873	-0.012	-0.012	0.000	0.000	0.000	0.000
102	C	180	GLY	0	0.001	-0.002	101.749	0.000	0.000	0.000	0.000	0.000	0.000
103	C	181	ILE	0	-0.035	-0.020	102.760	0.000	0.000	0.000	0.000	0.000	0.000
104	C	182	LEU	0	-0.003	-0.008	100.155	0.000	0.000	0.000	0.000	0.000	0.000
105	C	183	GLU	-1	-0.764	-0.841	95.661	-0.013	-0.013	0.000	0.000	0.000	0.000
106	C	184	ARG	1	0.806	0.898	98.039	0.011	0.011	0.000	0.000	0.000	0.000
107	C	185	LEU	0	-0.002	-0.007	99.314	0.000	0.000	0.000	0.000	0.000	0.000
108	C	186	ARG	1	0.830	0.886	91.184	0.013	0.013	0.000	0.000	0.000	0.000
109	C	187	LEU	0	-0.106	-0.035	94.038	0.000	0.000	0.000	0.000	0.000	0.000
110	C	188	ALA	0	0.034	0.020	95.098	0.000	0.000	0.000	0.000	0.000	0.000
111	C	189	GLY	0	-0.045	-0.022	93.287	0.000	0.000	0.000	0.000	0.000	0.000
112	C	190	MET	0	-0.005	0.024	93.513	0.000	0.000	0.000	0.000	0.000	0.000
113	C	191	PRO	0	0.019	0.003	91.725	0.000	0.000	0.000	0.000	0.000	0.000
114	C	192	GLU	-1	-0.798	-0.900	90.590	-0.014	-0.014	0.000	0.000	0.000	0.000
115	C	193	ALA	0	-0.081	-0.043	91.876	0.000	0.000	0.000	0.000	0.000	0.000
116	C	194	ASP	-1	-0.790	-0.894	93.868	-0.013	-0.013	0.000	0.000	0.000	0.000
117	C	195	ILE	0	0.026	0.017	96.134	0.000	0.000	0.000	0.000	0.000	0.000
118	C	196	ARG	1	0.890	0.919	90.942	0.014	0.014	0.000	0.000	0.000	0.000
119	C	197	ARG	1	0.855	0.923	95.304	0.013	0.013	0.000	0.000	0.000	0.000
120	C	198	LEU	0	0.001	0.028	100.082	0.000	0.000	0.000	0.000	0.000	0.000
121	C	199	ILE	0	-0.003	-0.004	99.608	0.000	0.000	0.000	0.000	0.000	0.000
122	C	200	ALA	0	-0.035	0.003	101.177	0.000	0.000	0.000	0.000	0.000	0.000
123	C	201	THR	0	-0.050	-0.043	103.087	0.000	0.000	0.000	0.000	0.000	0.000
124	C	202	GLN	0	-0.004	0.006	105.638	0.000	0.000	0.000	0.000	0.000	0.000
125	C	203	LYS	1	0.955	0.980	106.293	0.010	0.010	0.000	0.000	0.000	0.000
126	C	204	ILE	0	0.011	0.007	105.562	0.000	0.000	0.000	0.000	0.000	0.000
127	C	205	GLN	0	-0.048	-0.024	101.034	0.000	0.000	0.000	0.000	0.000	0.000
128	C	206	THR	0	0.042	0.020	103.070	0.000	0.000	0.000	0.000	0.000	0.000
129	C	207	ARG	1	0.888	0.948	99.053	0.013	0.013	0.000	0.000	0.000	0.000
130	C	208	PHE	0	-0.017	-0.009	95.892	0.000	0.000	0.000	0.000	0.000	0.000
131	C	209	THR	0	-0.041	-0.034	92.058	0.000	0.000	0.000	0.000	0.000	0.000
132	C	210	LEU	0	-0.013	0.011	89.403	0.000	0.000	0.000	0.000	0.000	0.000
133	C	211	LYS	1	0.959	0.970	87.366	0.015	0.015	0.000	0.000	0.000	0.000
134	C	212	ALA	0	0.030	0.023	82.267	0.000	0.000	0.000	0.000	0.000	0.000
135	C	213	PRO	0	-0.006	0.002	81.231	0.000	0.000	0.000	0.000	0.000	0.000
136	C	214	ILE	0	-0.044	-0.040	75.908	0.000	0.000	0.000	0.000	0.000	0.000
137	C	215	ASP	-1	-0.819	-0.904	76.042	-0.019	-0.019	0.000	0.000	0.000	0.000
138	C	216	GLY	0	-0.018	-0.015	74.935	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	217	VAL	0	-0.023	-0.011	73.509	0.001	0.001	0.000	0.000	0.000	0.000
140	C	218	ILE	0	0.001	0.010	76.364	0.000	0.000	0.000	0.000	0.000	0.000
141	C	219	THR	0	-0.023	-0.036	74.271	0.000	0.000	0.000	0.000	0.000	0.000
142	C	220	ALA	0	-0.010	-0.009	77.653	0.000	0.000	0.000	0.000	0.000	0.000
143	C	221	PHE	0	-0.008	-0.014	81.024	0.000	0.000	0.000	0.000	0.000	0.000
144	C	222	ASP	-1	-0.858	-0.922	84.421	-0.020	-0.020	0.000	0.000	0.000	0.000
145	C	223	LEU	0	-0.036	-0.007	87.007	0.000	0.000	0.000	0.000	0.000	0.000
146	C	224	ARG	1	0.852	0.893	86.142	0.018	0.018	0.000	0.000	0.000	0.000
147	C	225	ALA	0	0.001	-0.017	92.322	0.000	0.000	0.000	0.000	0.000	0.000
148	C	226	GLY	0	0.026	0.016	95.807	0.000	0.000	0.000	0.000	0.000	0.000
149	C	227	MET	0	-0.001	0.045	91.880	0.000	0.000	0.000	0.000	0.000	0.000
150	C	228	ASN	0	0.026	0.004	97.089	0.000	0.000	0.000	0.000	0.000	0.000
151	C	229	ILE	0	-0.001	-0.013	91.444	0.000	0.000	0.000	0.000	0.000	0.000
152	C	230	ALA	0	0.002	-0.003	92.963	0.000	0.000	0.000	0.000	0.000	0.000
153	C	231	LYS	1	0.896	0.939	91.463	0.015	0.015	0.000	0.000	0.000	0.000
154	C	232	ASP	-1	-0.890	-0.940	88.264	-0.017	-0.017	0.000	0.000	0.000	0.000
155	C	233	ASN	0	-0.001	0.010	87.298	0.000	0.000	0.000	0.000	0.000	0.000
156	C	234	VAL	0	0.023	0.010	82.843	0.000	0.000	0.000	0.000	0.000	0.000
157	C	235	VAL	0	-0.027	-0.015	85.919	0.000	0.000	0.000	0.000	0.000	0.000
158	C	236	ALA	0	0.013	-0.010	83.203	0.000	0.000	0.000	0.000	0.000	0.000
159	C	237	LYS	1	0.875	0.967	75.948	0.024	0.024	0.000	0.000	0.000	0.000
160	C	238	ILE	0	-0.019	-0.017	77.644	0.000	0.000	0.000	0.000	0.000	0.000
161	C	239	GLN	0	0.043	0.033	71.967	0.000	0.000	0.000	0.000	0.000	0.000
162	C	240	GLY	0	0.081	0.054	72.728	0.000	0.000	0.000	0.000	0.000	0.000
163	C	241	MET	0	-0.025	-0.035	68.651	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	242	ASP	-1	-0.844	-0.910	67.947	-0.024	-0.024	0.000	0.000	0.000	0.000
165	C	243	PRO	0	-0.001	0.016	65.460	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	244	VAL	0	-0.024	0.001	62.922	0.000	0.000	0.000	0.000	0.000	0.000
167	C	245	TRP	0	-0.025	-0.011	62.607	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	246	VAL	0	-0.002	-0.013	57.501	0.000	0.000	0.000	0.000	0.000	0.000
169	C	247	THR	0	-0.011	0.004	58.437	0.000	0.000	0.000	0.000	0.000	0.000
170	C	248	ALA	0	0.007	-0.002	53.359	0.000	0.000	0.000	0.000	0.000	0.000
171	C	249	ALA	0	0.029	0.022	54.481	0.000	0.000	0.000	0.000	0.000	0.000
172	C	250	ILE	0	-0.007	-0.007	48.442	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	251	PRO	0	0.037	0.015	48.245	0.001	0.001	0.000	0.000	0.000	0.000
174	C	252	GLU	-1	-0.828	-0.915	48.929	-0.055	-0.055	0.000	0.000	0.000	0.000
175	C	253	SER	0	-0.031	-0.013	45.126	0.000	0.000	0.000	0.000	0.000	0.000
176	C	254	ILE	0	-0.045	-0.030	43.506	-0.004	-0.004	0.000	0.000	0.000	0.000
177	C	255	ALA	0	0.055	0.026	45.394	0.001	0.001	0.000	0.000	0.000	0.000
178	C	256	TRP	0	-0.027	-0.019	38.912	0.001	0.001	0.000	0.000	0.000	0.000
179	C	257	LEU	0	-0.035	0.000	40.962	0.000	0.000	0.000	0.000	0.000	0.000
180	C	258	VAL	0	-0.017	0.016	43.726	0.001	0.001	0.000	0.000	0.000	0.000
181	C	259	LYS	1	0.922	0.962	40.225	0.068	0.068	0.000	0.000	0.000	0.000
182	C	260	ASP	-1	-0.863	-0.944	46.482	-0.045	-0.045	0.000	0.000	0.000	0.000
183	C	261	ALA	0	-0.040	-0.026	44.490	0.001	0.001	0.000	0.000	0.000	0.000
184	C	262	SER	0	-0.041	-0.017	45.035	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	263	GLN	0	-0.065	-0.035	44.982	0.004	0.004	0.000	0.000	0.000	0.000
186	C	264	PHE	0	0.055	0.018	46.685	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	265	THR	0	-0.025	-0.016	48.708	0.001	0.001	0.000	0.000	0.000	0.000
188	C	266	LEU	0	0.021	0.012	50.526	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	267	THR	0	-0.021	0.000	51.768	0.001	0.001	0.000	0.000	0.000	0.000
190	C	268	VAL	0	0.066	0.012	54.625	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	269	PRO	0	0.000	0.009	55.678	0.001	0.001	0.000	0.000	0.000	0.000
192	C	270	ALA	0	-0.008	-0.001	57.651	0.001	0.001	0.000	0.000	0.000	0.000
193	C	271	ARG	1	0.779	0.882	59.790	0.029	0.029	0.000	0.000	0.000	0.000
194	C	272	PRO	0	0.057	0.028	56.182	-0.001	-0.001	0.000	0.000	0.000	0.000
195	C	273	ASP	-1	-0.869	-0.913	56.698	-0.029	-0.029	0.000	0.000	0.000	0.000
196	C	274	LYS	1	0.830	0.889	58.475	0.029	0.029	0.000	0.000	0.000	0.000
197	C	275	THR	0	0.008	0.012	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	276	LEU	0	-0.018	-0.018	56.313	0.001	0.001	0.000	0.000	0.000	0.000
199	C	277	THR	0	0.016	0.016	55.886	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	278	ILE	0	-0.014	-0.014	53.161	0.001	0.001	0.000	0.000	0.000	0.000
201	C	279	ARG	1	0.846	0.907	57.006	0.027	0.027	0.000	0.000	0.000	0.000
202	C	280	LYS	1	0.837	0.902	57.088	0.031	0.031	0.000	0.000	0.000	0.000
203	C	281	TRP	0	0.005	0.012	50.433	0.000	0.000	0.000	0.000	0.000	0.000
204	C	282	THR	0	-0.039	-0.024	56.291	0.001	0.001	0.000	0.000	0.000	0.000
205	C	283	LEU	0	0.035	0.021	51.035	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	284	LEU	0	-0.054	-0.023	55.188	0.001	0.001	0.000	0.000	0.000	0.000
207	C	285	PRO	0	0.014	0.002	56.777	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	286	GLY	0	-0.004	0.011	57.569	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	287	VAL	0	-0.027	-0.013	54.397	0.000	0.000	0.000	0.000	0.000	0.000
210	C	288	ASP	-1	-0.800	-0.876	57.391	-0.039	-0.039	0.000	0.000	0.000	0.000
211	C	289	ALA	0	-0.007	-0.013	58.392	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	290	ALA	0	-0.051	-0.020	59.643	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	291	THR	0	-0.043	-0.048	56.951	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	292	ARG	1	0.868	0.943	53.830	0.047	0.047	0.000	0.000	0.000	0.000
215	C	293	THR	0	-0.033	-0.018	53.168	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	294	LEU	0	0.022	0.000	50.270	0.002	0.002	0.000	0.000	0.000	0.000
217	C	295	GLN	0	0.025	0.009	54.313	0.000	0.000	0.000	0.000	0.000	0.000
218	C	296	LEU	0	0.012	0.012	51.482	0.001	0.001	0.000	0.000	0.000	0.000
219	C	297	ARG	1	0.951	0.987	55.566	0.032	0.032	0.000	0.000	0.000	0.000
220	C	298	LEU	0	0.003	-0.006	54.044	0.000	0.000	0.000	0.000	0.000	0.000
221	C	299	GLU	-1	-0.866	-0.925	58.244	-0.029	-0.029	0.000	0.000	0.000	0.000
222	C	300	VAL	0	-0.008	-0.019	58.532	0.000	0.000	0.000	0.000	0.000	0.000
223	C	301	ASP	-1	-0.808	-0.883	61.044	-0.026	-0.026	0.000	0.000	0.000	0.000
224	C	302	ASN	0	-0.020	-0.023	62.935	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	303	ALA	0	0.061	0.049	65.627	0.000	0.000	0.000	0.000	0.000	0.000
226	C	304	ASP	-1	-0.873	-0.919	65.553	-0.025	-0.025	0.000	0.000	0.000	0.000
227	C	305	GLU	-1	-0.830	-0.888	68.212	-0.022	-0.022	0.000	0.000	0.000	0.000
228	C	306	ALA	0	-0.051	-0.022	64.339	0.000	0.000	0.000	0.000	0.000	0.000
229	C	307	LEU	0	-0.031	-0.030	60.355	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	308	LYS	1	0.929	0.948	64.702	0.026	0.026	0.000	0.000	0.000	0.000
231	C	309	PRO	0	0.026	-0.011	65.636	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	310	GLY	0	-0.017	-0.007	65.359	0.001	0.001	0.000	0.000	0.000	0.000
233	C	311	MET	0	-0.054	0.006	62.167	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	312	ASN	0	0.005	0.007	57.988	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	313	ALA	0	0.011	-0.010	56.871	0.001	0.001	0.000	0.000	0.000	0.000
236	C	314	TRP	0	-0.015	0.000	51.359	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	315	LEU	0	0.002	-0.004	50.379	0.001	0.001	0.000	0.000	0.000	0.000
238	C	316	GLN	0	0.002	0.011	44.457	-0.005	-0.005	0.000	0.000	0.000	0.000
239	C	317	LEU	0	-0.027	-0.013	43.958	0.002	0.002	0.000	0.000	0.000	0.000
240	C	318	ASN	0	0.032	0.011	41.050	-0.003	-0.003	0.000	0.000	0.000	0.000
241	C	319	THR	0	0.028	0.010	41.087	0.005	0.005	0.000	0.000	0.000	0.000
242	C	320	ALA	0	-0.013	0.013	38.396	-0.005	-0.005	0.000	0.000	0.000	0.000
243	C	321	SER	0	-0.028	-0.021	34.157	0.001	0.001	0.000	0.000	0.000	0.000
244	C	322	GLU	-1	-0.882	-0.952	34.362	-0.071	-0.071	0.000	0.000	0.000	0.000
245	C	323	PRO	0	-0.021	-0.019	31.761	-0.006	-0.006	0.000	0.000	0.000	0.000
246	C	324	MET	0	-0.058	-0.022	28.230	-0.006	-0.006	0.000	0.000	0.000	0.000
247	C	325	LEU	0	0.006	0.011	22.018	0.005	0.005	0.000	0.000	0.000	0.000
248	C	326	LEU	0	-0.021	-0.005	25.782	-0.005	-0.005	0.000	0.000	0.000	0.000
249	C	327	ILE	0	0.004	0.002	21.434	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	328	PRO	0	0.028	0.001	23.400	0.008	0.008	0.000	0.000	0.000	0.000
251	C	329	SER	0	0.056	0.020	25.038	-0.010	-0.010	0.000	0.000	0.000	0.000
252	C	330	GLN	0	-0.017	-0.010	25.086	-0.010	-0.010	0.000	0.000	0.000	0.000
253	C	331	ALA	0	-0.019	-0.012	20.969	-0.011	-0.011	0.000	0.000	0.000	0.000
254	C	332	LEU	0	-0.063	-0.018	20.520	-0.031	-0.031	0.000	0.000	0.000	0.000
255	C	333	ILE	0	-0.025	-0.002	18.289	0.018	0.018	0.000	0.000	0.000	0.000
256	C	334	ASP	-1	-0.839	-0.932	21.879	-0.243	-0.243	0.000	0.000	0.000	0.000
257	C	335	THR	0	-0.019	-0.013	21.527	0.000	0.000	0.000	0.000	0.000	0.000
258	C	336	GLY	0	-0.010	0.008	24.348	0.007	0.007	0.000	0.000	0.000	0.000
259	C	337	SER	0	-0.047	-0.026	23.465	0.006	0.006	0.000	0.000	0.000	0.000
260	C	338	GLU	-1	-0.772	-0.864	17.491	-0.526	-0.526	0.000	0.000	0.000	0.000
261	C	339	GLN	0	-0.023	-0.012	21.464	0.009	0.009	0.000	0.000	0.000	0.000
262	C	340	ARG	1	0.779	0.879	15.360	0.449	0.449	0.000	0.000	0.000	0.000
263	C	341	VAL	0	0.031	0.025	16.339	0.045	0.045	0.000	0.000	0.000	0.000
264	C	342	ILE	0	-0.020	-0.014	12.690	-0.076	-0.076	0.000	0.000	0.000	0.000
265	C	343	THR	0	-0.007	-0.008	11.374	0.085	0.085	0.000	0.000	0.000	0.000
266	C	344	VAL	0	-0.082	-0.035	11.604	-0.071	-0.071	0.000	0.000	0.000	0.000
267	C	345	ASP	-1	-0.846	-0.923	6.717	-0.343	-0.343	0.000	0.000	0.000	0.000
268	C	346	ALA	0	-0.029	-0.017	10.114	0.051	0.051	0.000	0.000	0.000	0.000
269	C	347	ASP	-1	-0.933	-0.961	6.704	0.336	0.336	0.000	0.000	0.000	0.000
270	C	348	GLY	0	-0.051	-0.032	10.041	0.025	0.025	0.000	0.000	0.000	0.000
271	C	349	ARG	1	0.792	0.897	2.686	-0.253	0.402	1.170	-0.584	-1.242	-0.001
272	C	350	PHE	0	0.058	0.018	8.303	-0.016	-0.016	0.000	0.000	0.000	0.000
273	C	351	VAL	0	0.030	-0.002	7.091	-0.257	-0.257	0.000	0.000	0.000	0.000
274	C	352	PRO	0	-0.009	0.004	8.899	0.185	0.185	0.000	0.000	0.000	0.000
275	C	353	LYS	1	0.880	0.922	11.055	0.324	0.324	0.000	0.000	0.000	0.000
276	C	354	ARG	1	0.947	0.977	13.641	0.639	0.639	0.000	0.000	0.000	0.000
277	C	355	VAL	0	-0.045	-0.021	16.614	0.021	0.021	0.000	0.000	0.000	0.000
278	C	356	ALA	0	0.025	0.027	19.844	0.005	0.005	0.000	0.000	0.000	0.000
279	C	357	VAL	0	0.035	0.011	23.406	0.012	0.012	0.000	0.000	0.000	0.000
280	C	358	PHE	0	-0.068	-0.035	26.191	0.008	0.008	0.000	0.000	0.000	0.000
281	C	359	GLN	0	-0.020	-0.018	29.381	0.011	0.011	0.000	0.000	0.000	0.000
282	C	360	ALA	0	0.036	0.012	30.221	-0.006	-0.006	0.000	0.000	0.000	0.000
283	C	361	SER	0	0.026	0.011	32.057	0.008	0.008	0.000	0.000	0.000	0.000
284	C	362	GLN	0	-0.004	-0.007	33.915	0.002	0.002	0.000	0.000	0.000	0.000
285	C	363	GLY	0	0.010	0.018	31.674	0.002	0.002	0.000	0.000	0.000	0.000
286	C	364	VAL	0	-0.010	0.005	29.046	-0.008	-0.008	0.000	0.000	0.000	0.000
287	C	365	THR	0	0.013	-0.019	25.799	0.005	0.005	0.000	0.000	0.000	0.000
288	C	366	ALA	0	0.007	0.009	27.104	-0.004	-0.004	0.000	0.000	0.000	0.000
289	C	367	LEU	0	-0.010	-0.005	22.305	-0.005	-0.005	0.000	0.000	0.000	0.000
290	C	368	ARG	1	0.951	0.960	25.482	0.148	0.148	0.000	0.000	0.000	0.000
291	C	369	SER	0	-0.042	-0.032	21.823	0.005	0.005	0.000	0.000	0.000	0.000
292	C	370	GLY	0	0.052	0.019	18.419	-0.005	-0.005	0.000	0.000	0.000	0.000
293	C	371	LEU	0	-0.039	-0.008	16.626	-0.039	-0.039	0.000	0.000	0.000	0.000
294	C	372	ALA	0	0.004	0.003	18.020	0.023	0.023	0.000	0.000	0.000	0.000
295	C	373	GLU	-1	-0.786	-0.895	19.443	-0.132	-0.132	0.000	0.000	0.000	0.000
296	C	374	GLY	0	-0.041	-0.012	20.509	0.007	0.007	0.000	0.000	0.000	0.000
297	C	375	GLU	-1	-0.777	-0.876	14.099	-0.359	-0.359	0.000	0.000	0.000	0.000
298	C	376	LYS	1	0.930	0.960	15.983	0.151	0.151	0.000	0.000	0.000	0.000
299	C	377	VAL	0	0.068	0.040	15.713	-0.043	-0.043	0.000	0.000	0.000	0.000
300	C	378	VAL	0	0.003	0.017	15.733	0.041	0.041	0.000	0.000	0.000	0.000
301	C	379	SER	0	-0.029	-0.024	18.568	-0.007	-0.007	0.000	0.000	0.000	0.000
302	C	380	SER	0	-0.028	-0.015	21.663	0.010	0.010	0.000	0.000	0.000	0.000
303	C	381	GLY	0	0.061	0.018	20.949	-0.006	-0.006	0.000	0.000	0.000	0.000
304	C	382	LEU	0	0.007	0.000	18.239	-0.021	-0.021	0.000	0.000	0.000	0.000
305	C	383	PHE	0	0.061	0.029	18.816	-0.034	-0.034	0.000	0.000	0.000	0.000
306	C	384	LEU	0	0.040	0.020	19.188	-0.029	-0.029	0.000	0.000	0.000	0.000
307	C	385	ILE	0	0.033	0.020	13.947	-0.024	-0.024	0.000	0.000	0.000	0.000
308	C	386	ASP	-1	-0.804	-0.903	14.410	-0.565	-0.565	0.000	0.000	0.000	0.000
309	C	387	SER	0	-0.017	-0.022	15.266	-0.052	-0.052	0.000	0.000	0.000	0.000
310	C	388	GLU	-1	-0.896	-0.940	12.139	-0.422	-0.422	0.000	0.000	0.000	0.000
311	C	389	ALA	0	-0.014	0.006	10.856	-0.099	-0.099	0.000	0.000	0.000	0.000
312	C	390	ASN	0	-0.044	-0.035	11.348	-0.191	-0.191	0.000	0.000	0.000	0.000
313	C	391	ILE	0	0.011	0.011	13.379	-0.029	-0.029	0.000	0.000	0.000	0.000
314	C	392	SER	0	-0.061	-0.041	8.939	-0.085	-0.085	0.000	0.000	0.000	0.000
315	C	393	GLY	0	0.020	0.001	8.470	-0.245	-0.245	0.000	0.000	0.000	0.000
316	C	394	ALA	0	-0.035	-0.016	7.449	-0.287	-0.287	0.000	0.000	0.000	0.000
317	C	395	LEU	0	-0.028	-0.016	8.464	-0.095	-0.095	0.000	0.000	0.000	0.000
318	C	396	GLU	-1	-0.829	-0.905	11.168	-0.614	-0.614	0.000	0.000	0.000	0.000
319	C	397	ARG	1	0.821	0.917	3.482	3.472	4.162	0.006	-0.321	-0.376	0.001
320	C	398	MET	0	0.004	0.018	8.120	0.118	0.118	0.000	0.000	0.000	0.000
321	C	399	ARG	1	0.744	0.827	9.940	0.746	0.746	0.000	0.000	0.000	0.000
322	C	400	SER	0	-0.074	-0.029	9.149	0.084	0.084	0.000	0.000	0.000	0.000
323	C	401	GLU	-1	-0.919	-0.958	5.744	-2.483	-2.483	0.000	0.000	0.000	0.000
324	C	402	SER	0	-0.034	-0.010	10.131	0.157	0.157	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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