FMO DATABASE

FMODB ID: R5G18

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3718192.803457
FMO2-HF: Nuclear repulsion	3596163.19766
FMO2-HF: Total energy	-122029.605796
FMO2-MP2: Total energy	-122389.781476

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.
-1.784	0.83	1.897	-2.139	-2.371	0.005

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 : 0.034 / q_NPA : 0.023

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	0.012	-0.002	3.552	-0.941	1.084	0.014	-1.185	-0.854	0.005
4	C	82	VAL	0	-0.004	0.006	5.805	-0.540	-0.540	0.000	0.000	0.000	0.000
5	C	83	ARG	1	0.958	0.978	6.642	-0.113	-0.113	0.000	0.000	0.000	0.000
6	C	84	ILE	0	0.034	0.014	8.722	-0.011	-0.011	0.000	0.000	0.000	0.000
7	C	85	ASP	-1	-0.769	-0.854	12.527	-0.014	-0.014	0.000	0.000	0.000	0.000
8	C	86	PRO	0	0.057	0.016	14.535	-0.019	-0.019	0.000	0.000	0.000	0.000
9	C	87	THR	0	0.014	0.007	17.124	-0.012	-0.012	0.000	0.000	0.000	0.000
10	C	88	GLN	0	-0.049	-0.032	17.938	-0.026	-0.026	0.000	0.000	0.000	0.000
11	C	89	THR	0	-0.055	-0.042	15.611	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	90	GLN	0	-0.014	-0.018	18.958	0.002	0.002	0.000	0.000	0.000	0.000
13	C	91	ASN	0	0.001	-0.003	22.093	0.006	0.006	0.000	0.000	0.000	0.000
14	C	92	LEU	0	-0.051	-0.002	19.380	-0.001	-0.001	0.000	0.000	0.000	0.000
15	C	93	GLY	0	0.017	0.016	23.088	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	94	VAL	0	-0.011	-0.005	17.691	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	95	LYS	1	0.845	0.919	21.136	0.130	0.130	0.000	0.000	0.000	0.000
18	C	96	THR	0	0.005	-0.016	18.102	-0.016	-0.016	0.000	0.000	0.000	0.000
19	C	97	ALA	0	0.054	0.043	20.365	0.022	0.022	0.000	0.000	0.000	0.000
20	C	98	THR	0	-0.009	-0.015	20.057	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	99	VAL	0	0.008	0.019	18.725	0.003	0.003	0.000	0.000	0.000	0.000
22	C	100	THR	0	-0.021	-0.007	21.608	0.020	0.020	0.000	0.000	0.000	0.000
23	C	101	ARG	1	0.912	0.927	24.008	0.084	0.084	0.000	0.000	0.000	0.000
24	C	102	GLY	0	0.005	0.007	27.315	0.010	0.010	0.000	0.000	0.000	0.000
25	C	103	PRO	0	-0.008	-0.002	31.017	-0.007	-0.007	0.000	0.000	0.000	0.000
26	C	104	LEU	0	0.024	0.029	31.347	-0.001	-0.001	0.000	0.000	0.000	0.000
27	C	105	THR	0	-0.027	-0.014	33.224	0.004	0.004	0.000	0.000	0.000	0.000
28	C	106	PHE	0	0.027	0.007	36.227	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	107	ALA	0	-0.017	-0.004	37.949	0.005	0.005	0.000	0.000	0.000	0.000
30	C	108	GLN	0	-0.003	0.008	40.480	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	109	SER	0	0.018	0.014	43.300	0.004	0.004	0.000	0.000	0.000	0.000
32	C	110	PHE	0	-0.017	-0.011	45.574	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	111	PRO	0	0.002	0.010	49.804	0.002	0.002	0.000	0.000	0.000	0.000
34	C	112	ALA	0	0.017	-0.007	53.392	0.000	0.000	0.000	0.000	0.000	0.000
35	C	113	ASN	0	-0.008	0.009	56.244	0.001	0.001	0.000	0.000	0.000	0.000
36	C	114	VAL	0	0.011	0.011	60.048	0.000	0.000	0.000	0.000	0.000	0.000
37	C	115	SER	0	-0.015	-0.014	62.226	0.000	0.000	0.000	0.000	0.000	0.000
38	C	116	TYR	0	0.059	0.004	65.152	0.000	0.000	0.000	0.000	0.000	0.000
39	C	117	ASN	0	-0.009	-0.004	66.051	0.000	0.000	0.000	0.000	0.000	0.000
40	C	118	GLU	-1	-0.893	-0.967	67.403	-0.026	-0.026	0.000	0.000	0.000	0.000
41	C	119	TYR	0	-0.018	-0.018	65.046	0.000	0.000	0.000	0.000	0.000	0.000
42	C	120	GLN	0	-0.023	-0.001	70.186	0.001	0.001	0.000	0.000	0.000	0.000
43	C	121	TYR	0	0.040	0.022	71.921	0.000	0.000	0.000	0.000	0.000	0.000
44	C	122	ALA	0	-0.014	-0.001	74.655	0.000	0.000	0.000	0.000	0.000	0.000
45	C	123	ILE	0	0.012	-0.008	77.495	0.000	0.000	0.000	0.000	0.000	0.000
46	C	124	VAL	0	-0.024	-0.003	80.987	0.000	0.000	0.000	0.000	0.000	0.000
47	C	125	GLN	0	0.019	0.006	83.737	0.000	0.000	0.000	0.000	0.000	0.000
48	C	126	ALA	0	0.005	0.011	87.327	0.000	0.000	0.000	0.000	0.000	0.000
49	C	127	ARG	1	0.890	0.927	88.028	0.014	0.014	0.000	0.000	0.000	0.000
50	C	128	ALA	0	0.008	0.012	92.207	0.000	0.000	0.000	0.000	0.000	0.000
51	C	129	ALA	0	0.026	0.020	95.232	0.000	0.000	0.000	0.000	0.000	0.000
52	C	130	GLY	0	0.029	0.002	97.004	0.000	0.000	0.000	0.000	0.000	0.000
53	C	131	PHE	0	-0.027	0.005	98.143	0.000	0.000	0.000	0.000	0.000	0.000
54	C	132	ILE	0	-0.012	-0.002	93.523	0.000	0.000	0.000	0.000	0.000	0.000
55	C	133	ASP	-1	-0.815	-0.870	97.043	-0.012	-0.012	0.000	0.000	0.000	0.000
56	C	134	LYS	1	0.802	0.880	94.919	0.013	0.013	0.000	0.000	0.000	0.000
57	C	135	VAL	0	0.008	0.005	90.280	0.000	0.000	0.000	0.000	0.000	0.000
58	C	136	TYR	0	-0.042	-0.028	89.402	0.000	0.000	0.000	0.000	0.000	0.000
59	C	137	PRO	0	-0.018	-0.019	88.098	0.000	0.000	0.000	0.000	0.000	0.000
60	C	138	LEU	0	0.017	0.029	84.140	0.000	0.000	0.000	0.000	0.000	0.000
61	C	139	THR	0	-0.025	-0.013	82.377	0.000	0.000	0.000	0.000	0.000	0.000
62	C	140	VAL	0	-0.007	0.005	78.550	0.000	0.000	0.000	0.000	0.000	0.000
63	C	141	GLY	0	0.011	0.005	76.900	0.000	0.000	0.000	0.000	0.000	0.000
64	C	142	ASP	-1	-0.829	-0.899	77.078	-0.019	-0.019	0.000	0.000	0.000	0.000
65	C	143	LYS	1	0.773	0.859	74.419	0.019	0.019	0.000	0.000	0.000	0.000
66	C	144	VAL	0	-0.022	-0.009	78.063	0.001	0.001	0.000	0.000	0.000	0.000
67	C	145	GLN	0	0.031	0.018	78.594	0.000	0.000	0.000	0.000	0.000	0.000
68	C	146	LYS	1	0.896	0.945	79.550	0.016	0.016	0.000	0.000	0.000	0.000
69	C	147	GLY	0	-0.003	-0.001	81.526	0.000	0.000	0.000	0.000	0.000	0.000
70	C	148	THR	0	-0.024	-0.034	83.121	0.000	0.000	0.000	0.000	0.000	0.000
71	C	149	PRO	0	-0.053	-0.028	85.701	0.000	0.000	0.000	0.000	0.000	0.000
72	C	150	LEU	0	0.020	0.024	84.519	0.000	0.000	0.000	0.000	0.000	0.000
73	C	151	LEU	0	0.007	-0.013	88.303	0.000	0.000	0.000	0.000	0.000	0.000
74	C	152	ASP	-1	-0.789	-0.855	91.936	-0.012	-0.012	0.000	0.000	0.000	0.000
75	C	153	LEU	0	-0.005	-0.005	93.583	0.000	0.000	0.000	0.000	0.000	0.000
76	C	154	THR	0	0.009	-0.023	97.019	0.000	0.000	0.000	0.000	0.000	0.000
77	C	155	ILE	0	-0.035	-0.017	95.524	0.000	0.000	0.000	0.000	0.000	0.000
78	C	156	PRO	0	0.019	0.000	100.207	0.000	0.000	0.000	0.000	0.000	0.000
79	C	157	ASP	-1	-0.880	-0.950	98.546	-0.012	-0.012	0.000	0.000	0.000	0.000
80	C	158	TRP	0	0.036	0.008	95.346	0.000	0.000	0.000	0.000	0.000	0.000
81	C	159	VAL	0	-0.020	-0.002	102.344	0.000	0.000	0.000	0.000	0.000	0.000
82	C	160	GLU	-1	-0.856	-0.921	105.629	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	161	ALA	0	0.043	0.030	103.837	0.000	0.000	0.000	0.000	0.000	0.000
84	C	162	GLN	0	0.002	-0.015	102.722	0.000	0.000	0.000	0.000	0.000	0.000
85	C	163	SER	0	-0.035	-0.038	105.794	0.000	0.000	0.000	0.000	0.000	0.000
86	C	164	GLU	-1	-0.796	-0.866	107.639	-0.009	-0.009	0.000	0.000	0.000	0.000
87	C	165	TYR	0	0.042	0.011	104.937	0.000	0.000	0.000	0.000	0.000	0.000
88	C	166	LEU	0	-0.040	-0.020	107.530	0.000	0.000	0.000	0.000	0.000	0.000
89	C	167	LEU	0	0.015	0.013	110.083	0.000	0.000	0.000	0.000	0.000	0.000
90	C	168	LEU	0	0.012	0.002	109.255	0.000	0.000	0.000	0.000	0.000	0.000
91	C	169	ARG	1	0.828	0.917	107.463	0.008	0.008	0.000	0.000	0.000	0.000
92	C	170	GLU	-1	-0.936	-0.955	111.493	-0.007	-0.007	0.000	0.000	0.000	0.000
93	C	171	THR	0	-0.081	-0.047	115.058	0.000	0.000	0.000	0.000	0.000	0.000
94	C	172	GLY	0	-0.026	-0.001	114.105	0.000	0.000	0.000	0.000	0.000	0.000
95	C	173	GLY	0	-0.014	-0.001	112.170	0.000	0.000	0.000	0.000	0.000	0.000
96	C	174	THR	0	-0.012	-0.021	108.771	0.000	0.000	0.000	0.000	0.000	0.000
97	C	175	ALA	0	0.020	0.003	105.230	0.000	0.000	0.000	0.000	0.000	0.000
98	C	176	THR	0	0.032	0.006	104.468	0.000	0.000	0.000	0.000	0.000	0.000
99	C	177	GLN	0	0.039	0.033	104.954	0.000	0.000	0.000	0.000	0.000	0.000
100	C	178	THR	0	-0.016	-0.012	104.670	0.000	0.000	0.000	0.000	0.000	0.000
101	C	179	GLU	-1	-0.896	-0.955	98.336	-0.010	-0.010	0.000	0.000	0.000	0.000
102	C	180	GLY	0	-0.013	-0.004	101.226	0.000	0.000	0.000	0.000	0.000	0.000
103	C	181	ILE	0	-0.042	-0.018	102.525	0.000	0.000	0.000	0.000	0.000	0.000
104	C	182	LEU	0	-0.005	-0.008	99.502	0.000	0.000	0.000	0.000	0.000	0.000
105	C	183	GLU	-1	-0.771	-0.853	94.999	-0.011	-0.011	0.000	0.000	0.000	0.000
106	C	184	ARG	1	0.814	0.876	97.474	0.009	0.009	0.000	0.000	0.000	0.000
107	C	185	LEU	0	-0.017	-0.008	98.908	0.000	0.000	0.000	0.000	0.000	0.000
108	C	186	ARG	1	0.816	0.875	90.461	0.011	0.011	0.000	0.000	0.000	0.000
109	C	187	LEU	0	-0.067	-0.032	93.827	0.000	0.000	0.000	0.000	0.000	0.000
110	C	188	ALA	0	-0.004	0.011	94.800	0.000	0.000	0.000	0.000	0.000	0.000
111	C	189	GLY	0	-0.002	-0.003	93.268	0.000	0.000	0.000	0.000	0.000	0.000
112	C	190	MET	0	-0.029	0.024	93.273	0.000	0.000	0.000	0.000	0.000	0.000
113	C	191	PRO	0	0.012	0.000	91.565	0.000	0.000	0.000	0.000	0.000	0.000
114	C	192	GLU	-1	-0.769	-0.886	90.545	-0.011	-0.011	0.000	0.000	0.000	0.000
115	C	193	ALA	0	-0.062	-0.028	91.503	0.000	0.000	0.000	0.000	0.000	0.000
116	C	194	ASP	-1	-0.776	-0.881	93.508	-0.012	-0.012	0.000	0.000	0.000	0.000
117	C	195	ILE	0	0.025	0.022	95.671	0.000	0.000	0.000	0.000	0.000	0.000
118	C	196	ARG	1	0.856	0.906	90.736	0.011	0.011	0.000	0.000	0.000	0.000
119	C	197	ARG	1	0.832	0.904	94.993	0.011	0.011	0.000	0.000	0.000	0.000
120	C	198	LEU	0	0.016	0.030	99.363	0.000	0.000	0.000	0.000	0.000	0.000
121	C	199	ILE	0	-0.031	-0.015	99.197	0.000	0.000	0.000	0.000	0.000	0.000
122	C	200	ALA	0	-0.022	0.000	100.417	0.000	0.000	0.000	0.000	0.000	0.000
123	C	201	THR	0	-0.044	-0.039	102.516	0.000	0.000	0.000	0.000	0.000	0.000
124	C	202	GLN	0	0.000	0.005	105.139	0.000	0.000	0.000	0.000	0.000	0.000
125	C	203	LYS	1	0.901	0.942	106.016	0.009	0.009	0.000	0.000	0.000	0.000
126	C	204	ILE	0	0.009	0.014	105.121	0.000	0.000	0.000	0.000	0.000	0.000
127	C	205	GLN	0	-0.013	-0.005	100.369	0.000	0.000	0.000	0.000	0.000	0.000
128	C	206	THR	0	0.022	0.007	102.135	0.000	0.000	0.000	0.000	0.000	0.000
129	C	207	ARG	1	0.858	0.939	98.562	0.011	0.011	0.000	0.000	0.000	0.000
130	C	208	PHE	0	-0.022	-0.006	95.520	0.000	0.000	0.000	0.000	0.000	0.000
131	C	209	THR	0	-0.031	-0.043	91.986	0.000	0.000	0.000	0.000	0.000	0.000
132	C	210	LEU	0	-0.012	0.015	89.027	0.000	0.000	0.000	0.000	0.000	0.000
133	C	211	LYS	1	0.909	0.931	86.843	0.013	0.013	0.000	0.000	0.000	0.000
134	C	212	ALA	0	0.061	0.043	81.737	0.000	0.000	0.000	0.000	0.000	0.000
135	C	213	PRO	0	0.001	0.007	80.816	0.000	0.000	0.000	0.000	0.000	0.000
136	C	214	ILE	0	-0.044	-0.026	75.523	0.000	0.000	0.000	0.000	0.000	0.000
137	C	215	ASP	-1	-0.803	-0.900	75.679	-0.017	-0.017	0.000	0.000	0.000	0.000
138	C	216	GLY	0	-0.016	-0.009	74.657	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	217	VAL	0	-0.016	-0.002	73.041	0.001	0.001	0.000	0.000	0.000	0.000
140	C	218	ILE	0	-0.018	-0.001	75.933	0.000	0.000	0.000	0.000	0.000	0.000
141	C	219	THR	0	-0.027	-0.046	73.855	0.000	0.000	0.000	0.000	0.000	0.000
142	C	220	ALA	0	-0.005	-0.003	77.192	0.000	0.000	0.000	0.000	0.000	0.000
143	C	221	PHE	0	-0.022	-0.023	80.581	0.000	0.000	0.000	0.000	0.000	0.000
144	C	222	ASP	-1	-0.849	-0.918	83.705	-0.019	-0.019	0.000	0.000	0.000	0.000
145	C	223	LEU	0	-0.027	-0.012	86.468	0.000	0.000	0.000	0.000	0.000	0.000
146	C	224	ARG	1	0.841	0.879	85.894	0.017	0.017	0.000	0.000	0.000	0.000
147	C	225	ALA	0	0.015	-0.010	91.973	0.000	0.000	0.000	0.000	0.000	0.000
148	C	226	GLY	0	0.019	0.015	95.503	0.000	0.000	0.000	0.000	0.000	0.000
149	C	227	MET	0	-0.004	0.047	91.535	0.000	0.000	0.000	0.000	0.000	0.000
150	C	228	ASN	0	0.026	0.003	96.577	0.000	0.000	0.000	0.000	0.000	0.000
151	C	229	ILE	0	-0.003	-0.007	91.162	0.000	0.000	0.000	0.000	0.000	0.000
152	C	230	ALA	0	0.006	0.000	92.891	0.000	0.000	0.000	0.000	0.000	0.000
153	C	231	LYS	1	0.878	0.917	91.053	0.013	0.013	0.000	0.000	0.000	0.000
154	C	232	ASP	-1	-0.840	-0.909	87.751	-0.016	-0.016	0.000	0.000	0.000	0.000
155	C	233	ASN	0	-0.013	-0.003	86.817	0.000	0.000	0.000	0.000	0.000	0.000
156	C	234	VAL	0	0.023	0.005	82.516	0.000	0.000	0.000	0.000	0.000	0.000
157	C	235	VAL	0	-0.013	-0.006	85.287	0.000	0.000	0.000	0.000	0.000	0.000
158	C	236	ALA	0	0.006	-0.006	82.777	0.000	0.000	0.000	0.000	0.000	0.000
159	C	237	LYS	1	0.858	0.955	75.408	0.022	0.022	0.000	0.000	0.000	0.000
160	C	238	ILE	0	-0.001	-0.003	77.313	0.000	0.000	0.000	0.000	0.000	0.000
161	C	239	GLN	0	0.026	0.026	71.706	0.000	0.000	0.000	0.000	0.000	0.000
162	C	240	GLY	0	0.064	0.036	72.173	0.000	0.000	0.000	0.000	0.000	0.000
163	C	241	MET	0	-0.030	-0.035	68.182	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	242	ASP	-1	-0.824	-0.900	67.771	-0.021	-0.021	0.000	0.000	0.000	0.000
165	C	243	PRO	0	-0.023	-0.004	64.946	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	244	VAL	0	-0.036	-0.005	62.611	0.000	0.000	0.000	0.000	0.000	0.000
167	C	245	TRP	0	-0.046	-0.019	62.179	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	246	VAL	0	0.000	-0.008	57.398	0.000	0.000	0.000	0.000	0.000	0.000
169	C	247	THR	0	-0.001	0.003	58.035	0.000	0.000	0.000	0.000	0.000	0.000
170	C	248	ALA	0	0.003	-0.003	53.079	0.000	0.000	0.000	0.000	0.000	0.000
171	C	249	ALA	0	0.028	0.020	53.959	0.001	0.001	0.000	0.000	0.000	0.000
172	C	250	ILE	0	0.005	0.003	47.958	-0.002	-0.002	0.000	0.000	0.000	0.000
173	C	251	PRO	0	0.019	0.001	48.195	0.001	0.001	0.000	0.000	0.000	0.000
174	C	252	GLU	-1	-0.804	-0.899	48.728	-0.053	-0.053	0.000	0.000	0.000	0.000
175	C	253	SER	0	-0.029	-0.014	45.208	0.000	0.000	0.000	0.000	0.000	0.000
176	C	254	ILE	0	-0.020	-0.017	43.550	-0.004	-0.004	0.000	0.000	0.000	0.000
177	C	255	ALA	0	0.018	0.008	45.342	0.001	0.001	0.000	0.000	0.000	0.000
178	C	256	TRP	0	-0.019	-0.015	38.829	0.001	0.001	0.000	0.000	0.000	0.000
179	C	257	LEU	0	-0.032	0.000	40.326	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	258	VAL	0	-0.038	0.001	43.116	0.001	0.001	0.000	0.000	0.000	0.000
181	C	259	LYS	1	0.868	0.916	39.670	0.059	0.059	0.000	0.000	0.000	0.000
182	C	260	ASP	-1	-0.874	-0.943	45.964	-0.040	-0.040	0.000	0.000	0.000	0.000
183	C	261	ALA	0	-0.025	-0.015	44.187	0.002	0.002	0.000	0.000	0.000	0.000
184	C	262	SER	0	-0.047	-0.024	44.309	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	263	GLN	0	-0.066	-0.028	44.373	0.004	0.004	0.000	0.000	0.000	0.000
186	C	264	PHE	0	0.054	0.012	46.287	-0.003	-0.003	0.000	0.000	0.000	0.000
187	C	265	THR	0	-0.044	-0.028	48.378	0.002	0.002	0.000	0.000	0.000	0.000
188	C	266	LEU	0	0.010	0.016	50.205	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	267	THR	0	-0.020	-0.002	51.695	0.001	0.001	0.000	0.000	0.000	0.000
190	C	268	VAL	0	0.073	0.015	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	269	PRO	0	-0.018	-0.006	55.775	0.001	0.001	0.000	0.000	0.000	0.000
192	C	270	ALA	0	0.001	0.008	57.708	0.001	0.001	0.000	0.000	0.000	0.000
193	C	271	ARG	1	0.785	0.873	59.675	0.028	0.028	0.000	0.000	0.000	0.000
194	C	272	PRO	0	0.041	0.016	55.986	0.000	0.000	0.000	0.000	0.000	0.000
195	C	273	ASP	-1	-0.863	-0.894	56.424	-0.027	-0.027	0.000	0.000	0.000	0.000
196	C	274	LYS	1	0.823	0.891	58.334	0.026	0.026	0.000	0.000	0.000	0.000
197	C	275	THR	0	0.027	0.022	53.776	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	276	LEU	0	-0.041	-0.028	55.391	0.001	0.001	0.000	0.000	0.000	0.000
199	C	277	THR	0	0.021	0.011	55.571	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	278	ILE	0	0.012	0.003	52.617	0.001	0.001	0.000	0.000	0.000	0.000
201	C	279	ARG	1	0.840	0.905	56.300	0.023	0.023	0.000	0.000	0.000	0.000
202	C	280	LYS	1	0.850	0.918	56.484	0.027	0.027	0.000	0.000	0.000	0.000
203	C	281	TRP	0	0.022	0.013	49.705	0.000	0.000	0.000	0.000	0.000	0.000
204	C	282	THR	0	-0.053	-0.040	55.717	0.002	0.002	0.000	0.000	0.000	0.000
205	C	283	LEU	0	0.028	0.026	50.795	0.000	0.000	0.000	0.000	0.000	0.000
206	C	284	LEU	0	-0.029	-0.009	54.804	0.001	0.001	0.000	0.000	0.000	0.000
207	C	285	PRO	0	-0.007	-0.011	56.576	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	286	GLY	0	-0.004	-0.001	57.429	0.000	0.000	0.000	0.000	0.000	0.000
209	C	287	VAL	0	-0.039	-0.011	53.955	0.000	0.000	0.000	0.000	0.000	0.000
210	C	288	ASP	-1	-0.771	-0.857	56.868	-0.038	-0.038	0.000	0.000	0.000	0.000
211	C	289	ALA	0	-0.019	-0.023	57.792	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	290	ALA	0	-0.046	-0.020	59.432	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	291	THR	0	-0.050	-0.051	56.390	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	292	ARG	1	0.846	0.926	53.457	0.046	0.046	0.000	0.000	0.000	0.000
215	C	293	THR	0	-0.020	-0.016	52.630	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	294	LEU	0	0.026	0.015	49.961	0.002	0.002	0.000	0.000	0.000	0.000
217	C	295	GLN	0	0.000	0.009	53.982	0.000	0.000	0.000	0.000	0.000	0.000
218	C	296	LEU	0	0.000	0.001	50.940	0.001	0.001	0.000	0.000	0.000	0.000
219	C	297	ARG	1	0.963	0.991	55.098	0.029	0.029	0.000	0.000	0.000	0.000
220	C	298	LEU	0	0.020	0.002	53.643	0.000	0.000	0.000	0.000	0.000	0.000
221	C	299	GLU	-1	-0.845	-0.927	57.769	-0.025	-0.025	0.000	0.000	0.000	0.000
222	C	300	VAL	0	-0.014	-0.012	58.106	0.000	0.000	0.000	0.000	0.000	0.000
223	C	301	ASP	-1	-0.829	-0.891	60.675	-0.022	-0.022	0.000	0.000	0.000	0.000
224	C	302	ASN	0	-0.063	-0.042	62.581	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	303	ALA	0	0.072	0.052	65.240	0.000	0.000	0.000	0.000	0.000	0.000
226	C	304	ASP	-1	-0.853	-0.906	65.288	-0.023	-0.023	0.000	0.000	0.000	0.000
227	C	305	GLU	-1	-0.843	-0.901	68.050	-0.020	-0.020	0.000	0.000	0.000	0.000
228	C	306	ALA	0	-0.035	-0.001	63.709	0.000	0.000	0.000	0.000	0.000	0.000
229	C	307	LEU	0	0.017	-0.005	59.885	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	308	LYS	1	0.925	0.933	64.218	0.024	0.024	0.000	0.000	0.000	0.000
231	C	309	PRO	0	-0.010	-0.019	65.584	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	310	GLY	0	0.016	0.019	65.197	0.001	0.001	0.000	0.000	0.000	0.000
233	C	311	MET	0	-0.074	-0.004	61.883	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	312	ASN	0	0.011	0.009	57.938	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	313	ALA	0	0.007	-0.007	56.669	0.001	0.001	0.000	0.000	0.000	0.000
236	C	314	TRP	0	-0.018	-0.005	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	315	LEU	0	0.000	-0.001	50.077	0.002	0.002	0.000	0.000	0.000	0.000
238	C	316	GLN	0	0.017	0.016	44.379	-0.005	-0.005	0.000	0.000	0.000	0.000
239	C	317	LEU	0	-0.004	-0.002	43.825	0.003	0.003	0.000	0.000	0.000	0.000
240	C	318	ASN	0	0.015	-0.003	40.450	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	319	THR	0	0.014	-0.005	40.582	0.005	0.005	0.000	0.000	0.000	0.000
242	C	320	ALA	0	0.011	0.018	37.726	-0.005	-0.005	0.000	0.000	0.000	0.000
243	C	321	SER	0	0.000	-0.006	33.747	0.001	0.001	0.000	0.000	0.000	0.000
244	C	322	GLU	-1	-0.822	-0.909	34.490	-0.060	-0.060	0.000	0.000	0.000	0.000
245	C	323	PRO	0	-0.044	-0.023	31.740	-0.006	-0.006	0.000	0.000	0.000	0.000
246	C	324	MET	0	-0.043	-0.002	27.980	-0.006	-0.006	0.000	0.000	0.000	0.000
247	C	325	LEU	0	0.018	0.014	21.684	0.007	0.007	0.000	0.000	0.000	0.000
248	C	326	LEU	0	-0.029	-0.010	25.113	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	327	ILE	0	0.014	0.004	21.066	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	328	PRO	0	0.033	0.006	23.487	0.006	0.006	0.000	0.000	0.000	0.000
251	C	329	SER	0	0.022	-0.002	24.769	-0.012	-0.012	0.000	0.000	0.000	0.000
252	C	330	GLN	0	0.013	-0.002	24.864	-0.013	-0.013	0.000	0.000	0.000	0.000
253	C	331	ALA	0	-0.026	-0.012	20.518	-0.012	-0.012	0.000	0.000	0.000	0.000
254	C	332	LEU	0	-0.070	-0.020	20.083	-0.027	-0.027	0.000	0.000	0.000	0.000
255	C	333	ILE	0	-0.022	-0.002	18.263	0.015	0.015	0.000	0.000	0.000	0.000
256	C	334	ASP	-1	-0.826	-0.923	21.845	-0.245	-0.245	0.000	0.000	0.000	0.000
257	C	335	THR	0	-0.017	-0.010	21.871	-0.007	-0.007	0.000	0.000	0.000	0.000
258	C	336	GLY	0	0.007	0.021	24.606	0.007	0.007	0.000	0.000	0.000	0.000
259	C	337	SER	0	-0.027	-0.028	22.846	0.012	0.012	0.000	0.000	0.000	0.000
260	C	338	GLU	-1	-0.767	-0.863	17.281	-0.551	-0.551	0.000	0.000	0.000	0.000
261	C	339	GLN	0	-0.043	-0.017	21.251	0.005	0.005	0.000	0.000	0.000	0.000
262	C	340	ARG	1	0.774	0.870	15.510	0.462	0.462	0.000	0.000	0.000	0.000
263	C	341	VAL	0	0.034	0.021	15.815	0.045	0.045	0.000	0.000	0.000	0.000
264	C	342	ILE	0	-0.017	-0.010	12.531	-0.081	-0.081	0.000	0.000	0.000	0.000
265	C	343	THR	0	-0.019	-0.025	11.317	0.076	0.076	0.000	0.000	0.000	0.000
266	C	344	VAL	0	-0.070	-0.036	11.678	-0.075	-0.075	0.000	0.000	0.000	0.000
267	C	345	ASP	-1	-0.819	-0.923	6.629	-0.096	-0.096	0.000	0.000	0.000	0.000
268	C	346	ALA	0	-0.017	-0.015	9.882	0.035	0.035	0.000	0.000	0.000	0.000
269	C	347	ASP	-1	-0.875	-0.927	5.963	0.595	0.595	0.000	0.000	0.000	0.000
270	C	348	GLY	0	-0.043	-0.018	9.455	0.008	0.008	0.000	0.000	0.000	0.000
271	C	349	ARG	1	0.720	0.867	2.367	-0.485	-0.462	1.884	-0.647	-1.260	-0.001
272	C	350	PHE	0	0.037	0.017	8.542	0.032	0.032	0.000	0.000	0.000	0.000
273	C	351	VAL	0	0.020	-0.009	7.061	-0.268	-0.268	0.000	0.000	0.000	0.000
274	C	352	PRO	0	0.002	0.008	8.948	0.183	0.183	0.000	0.000	0.000	0.000
275	C	353	LYS	1	0.861	0.919	11.202	0.275	0.275	0.000	0.000	0.000	0.000
276	C	354	ARG	1	0.906	0.953	13.756	0.646	0.646	0.000	0.000	0.000	0.000
277	C	355	VAL	0	-0.033	-0.019	16.751	0.020	0.020	0.000	0.000	0.000	0.000
278	C	356	ALA	0	0.020	0.025	19.870	0.006	0.006	0.000	0.000	0.000	0.000
279	C	357	VAL	0	0.012	-0.001	23.218	0.018	0.018	0.000	0.000	0.000	0.000
280	C	358	PHE	0	-0.048	-0.020	25.687	0.008	0.008	0.000	0.000	0.000	0.000
281	C	359	GLN	0	-0.033	-0.028	29.063	0.011	0.011	0.000	0.000	0.000	0.000
282	C	360	ALA	0	0.036	0.012	29.873	-0.006	-0.006	0.000	0.000	0.000	0.000
283	C	361	SER	0	0.031	0.012	31.586	0.008	0.008	0.000	0.000	0.000	0.000
284	C	362	GLN	0	-0.037	-0.028	33.214	0.000	0.000	0.000	0.000	0.000	0.000
285	C	363	GLY	0	0.038	0.038	31.609	0.003	0.003	0.000	0.000	0.000	0.000
286	C	364	VAL	0	-0.025	-0.002	28.745	-0.007	-0.007	0.000	0.000	0.000	0.000
287	C	365	THR	0	-0.005	-0.019	25.285	0.003	0.003	0.000	0.000	0.000	0.000
288	C	366	ALA	0	0.046	0.026	26.720	0.000	0.000	0.000	0.000	0.000	0.000
289	C	367	LEU	0	-0.019	-0.012	21.846	-0.008	-0.008	0.000	0.000	0.000	0.000
290	C	368	ARG	1	0.966	0.975	25.044	0.137	0.137	0.000	0.000	0.000	0.000
291	C	369	SER	0	-0.030	-0.024	21.211	0.006	0.006	0.000	0.000	0.000	0.000
292	C	370	GLY	0	0.068	0.030	17.815	-0.010	-0.010	0.000	0.000	0.000	0.000
293	C	371	LEU	0	-0.058	-0.022	16.322	-0.037	-0.037	0.000	0.000	0.000	0.000
294	C	372	ALA	0	0.018	0.012	17.931	0.020	0.020	0.000	0.000	0.000	0.000
295	C	373	GLU	-1	-0.808	-0.903	19.247	-0.098	-0.098	0.000	0.000	0.000	0.000
296	C	374	GLY	0	-0.021	-0.005	20.403	0.013	0.013	0.000	0.000	0.000	0.000
297	C	375	GLU	-1	-0.762	-0.859	13.768	-0.302	-0.302	0.000	0.000	0.000	0.000
298	C	376	LYS	1	0.851	0.920	15.739	0.115	0.115	0.000	0.000	0.000	0.000
299	C	377	VAL	0	0.055	0.035	15.287	-0.040	-0.040	0.000	0.000	0.000	0.000
300	C	378	VAL	0	-0.006	0.010	15.495	0.041	0.041	0.000	0.000	0.000	0.000
301	C	379	SER	0	-0.021	-0.018	18.239	-0.013	-0.013	0.000	0.000	0.000	0.000
302	C	380	SER	0	0.002	-0.005	21.309	0.017	0.017	0.000	0.000	0.000	0.000
303	C	381	GLY	0	0.047	0.017	20.955	-0.004	-0.004	0.000	0.000	0.000	0.000
304	C	382	LEU	0	0.000	0.003	18.110	-0.021	-0.021	0.000	0.000	0.000	0.000
305	C	383	PHE	0	0.067	0.033	18.575	-0.036	-0.036	0.000	0.000	0.000	0.000
306	C	384	LEU	0	0.034	0.021	19.565	-0.025	-0.025	0.000	0.000	0.000	0.000
307	C	385	ILE	0	0.010	0.012	13.866	-0.026	-0.026	0.000	0.000	0.000	0.000
308	C	386	ASP	-1	-0.804	-0.905	14.511	-0.572	-0.572	0.000	0.000	0.000	0.000
309	C	387	SER	0	-0.007	-0.015	15.676	-0.050	-0.050	0.000	0.000	0.000	0.000
310	C	388	GLU	-1	-0.889	-0.940	12.475	-0.522	-0.522	0.000	0.000	0.000	0.000
311	C	389	ALA	0	-0.018	0.008	11.115	-0.117	-0.117	0.000	0.000	0.000	0.000
312	C	390	ASN	0	-0.031	-0.017	11.830	-0.192	-0.192	0.000	0.000	0.000	0.000
313	C	391	ILE	0	0.010	0.007	13.902	-0.038	-0.038	0.000	0.000	0.000	0.000
314	C	392	SER	0	-0.043	-0.039	9.213	-0.091	-0.091	0.000	0.000	0.000	0.000
315	C	393	GLY	0	0.045	0.021	9.066	-0.294	-0.294	0.000	0.000	0.000	0.000
316	C	394	ALA	0	-0.038	-0.014	8.037	-0.310	-0.310	0.000	0.000	0.000	0.000
317	C	395	LEU	0	-0.049	-0.029	9.023	-0.082	-0.082	0.000	0.000	0.000	0.000
318	C	396	GLU	-1	-0.833	-0.907	11.424	-0.650	-0.650	0.000	0.000	0.000	0.000
319	C	397	ARG	1	0.792	0.892	4.005	3.739	4.305	-0.001	-0.307	-0.257	0.001
320	C	398	MET	0	0.008	0.032	8.383	0.232	0.232	0.000	0.000	0.000	0.000
321	C	399	ARG	1	0.733	0.830	10.241	0.802	0.802	0.000	0.000	0.000	0.000
322	C	400	SER	0	-0.071	-0.041	9.327	0.080	0.080	0.000	0.000	0.000	0.000
323	C	401	GLU	-1	-0.902	-0.965	6.102	-2.681	-2.681	0.000	0.000	0.000	0.000
324	C	402	SER	0	-0.050	-0.012	10.055	0.170	0.170	0.000	0.000	0.000	0.000

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