FMO DATABASE

FMODB ID: 142NZ

Calculation Name: 3PNT-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PNT

Chain ID: A

ChEMBL ID:

UniProt ID: D7S065

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3343617.409054
FMO2-HF: Nuclear repulsion	3244178.004821
FMO2-HF: Total energy	-99439.404233
FMO2-MP2: Total energy	-99731.36631

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(A:195:ACE )

Summations of interaction energy for fragment #1(A:195:ACE )

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.
4.908	7.454	4.092	-3.375	-3.262	-0.018

Interaction energy analysis for fragmet #1(A:195:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.013

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	A	197	ARG	1	0.947	0.996	3.848	1.117	1.807	-0.004	-0.324	-0.362	0.000
4	A	198	ASP	-1	-0.898	-0.953	2.436	2.865	4.007	3.351	-2.510	-1.982	-0.018
5	A	199	LEU	0	0.003	-0.003	2.417	-0.216	0.418	0.744	-0.524	-0.854	0.000
6	A	200	PHE	0	-0.012	-0.011	4.305	0.271	0.351	0.001	-0.017	-0.064	0.000
7	A	201	GLU	-1	-0.939	-0.966	7.126	0.292	0.292	0.000	0.000	0.000	0.000
8	A	202	LYS	1	0.944	0.969	6.546	-0.389	-0.389	0.000	0.000	0.000	0.000
9	A	203	LYS	1	0.848	0.937	8.294	0.143	0.143	0.000	0.000	0.000	0.000
10	A	204	PHE	0	0.045	0.024	10.524	0.034	0.034	0.000	0.000	0.000	0.000
11	A	205	LYS	1	0.918	0.955	11.988	-0.122	-0.122	0.000	0.000	0.000	0.000
12	A	206	GLU	-1	-0.921	-0.951	12.141	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	207	ILE	0	-0.033	-0.026	14.161	0.000	0.000	0.000	0.000	0.000	0.000
14	A	208	LYS	1	0.941	0.998	16.503	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	209	ASP	-1	-0.812	-0.867	18.190	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	210	LYS	1	0.932	0.929	21.925	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	211	TRP	0	0.009	0.016	23.760	0.005	0.005	0.000	0.000	0.000	0.000
18	A	212	VAL	0	-0.014	0.019	20.088	0.000	0.000	0.000	0.000	0.000	0.000
19	A	213	THR	0	-0.004	-0.006	22.953	0.008	0.008	0.000	0.000	0.000	0.000
20	A	214	ASP	-1	-0.874	-0.952	21.573	0.033	0.033	0.000	0.000	0.000	0.000
21	A	215	LYS	1	0.943	0.985	21.451	0.009	0.009	0.000	0.000	0.000	0.000
22	A	216	GLN	0	0.053	0.019	22.260	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	217	ALA	0	-0.020	-0.021	17.914	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	218	ASP	-1	-0.921	-0.952	17.363	0.031	0.031	0.000	0.000	0.000	0.000
25	A	219	GLU	-1	-0.833	-0.949	17.949	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	220	PHE	0	-0.045	0.012	14.304	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	221	ILE	0	0.007	-0.007	12.092	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	222	GLU	-1	-0.946	-0.961	14.089	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	223	THR	0	-0.057	-0.066	15.890	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	224	ALA	0	0.029	0.016	12.952	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	225	ASP	-1	-0.820	-0.919	12.777	-0.347	-0.347	0.000	0.000	0.000	0.000
32	A	226	LYS	1	0.971	0.993	14.673	0.078	0.078	0.000	0.000	0.000	0.000
33	A	227	TYR	0	0.017	-0.014	17.381	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	228	ALA	0	-0.033	-0.009	14.061	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	229	ASP	-1	-0.871	-0.942	16.032	-0.185	-0.185	0.000	0.000	0.000	0.000
36	A	230	LYS	1	0.909	0.969	18.476	0.125	0.125	0.000	0.000	0.000	0.000
37	A	231	ALA	0	0.003	-0.006	18.193	0.009	0.009	0.000	0.000	0.000	0.000
38	A	232	VAL	0	-0.037	-0.013	17.386	0.003	0.003	0.000	0.000	0.000	0.000
39	A	233	GLN	0	-0.001	0.005	20.236	0.025	0.025	0.000	0.000	0.000	0.000
40	A	234	MET	0	-0.034	0.007	23.596	0.013	0.013	0.000	0.000	0.000	0.000
41	A	235	SER	0	-0.064	-0.025	23.141	0.010	0.010	0.000	0.000	0.000	0.000
42	A	236	ALA	0	-0.042	-0.006	21.717	0.006	0.006	0.000	0.000	0.000	0.000
43	A	237	VAL	0	-0.046	-0.040	16.394	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	238	ALA	0	-0.027	0.006	17.777	0.017	0.017	0.000	0.000	0.000	0.000
45	A	239	SER	0	0.007	0.000	13.958	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	240	ARG	1	0.926	0.921	12.761	0.226	0.226	0.000	0.000	0.000	0.000
47	A	241	ALA	0	0.010	0.006	9.586	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	242	GLU	-1	-0.938	-0.974	10.457	-0.417	-0.417	0.000	0.000	0.000	0.000
49	A	243	TYR	0	0.061	0.028	12.771	0.013	0.013	0.000	0.000	0.000	0.000
50	A	244	TYR	0	0.008	-0.018	8.429	0.057	0.057	0.000	0.000	0.000	0.000
51	A	245	ARG	1	0.936	0.963	8.816	0.900	0.900	0.000	0.000	0.000	0.000
52	A	246	MET	0	-0.045	0.016	10.264	0.085	0.085	0.000	0.000	0.000	0.000
53	A	247	TYR	0	0.006	-0.011	11.270	0.046	0.046	0.000	0.000	0.000	0.000
54	A	248	VAL	0	-0.014	-0.007	7.504	0.081	0.081	0.000	0.000	0.000	0.000
55	A	249	SER	0	-0.066	-0.036	10.721	0.093	0.093	0.000	0.000	0.000	0.000
56	A	250	ARG	1	0.861	0.938	13.289	0.233	0.233	0.000	0.000	0.000	0.000
57	A	251	LYS	1	1.005	1.020	16.311	0.198	0.198	0.000	0.000	0.000	0.000
58	A	252	TYR	0	-0.008	-0.010	16.517	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	253	GLN	0	-0.010	-0.001	19.493	0.015	0.015	0.000	0.000	0.000	0.000
60	A	254	TYR	0	0.089	0.036	20.747	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	255	LYS	1	0.991	0.989	22.454	0.182	0.182	0.000	0.000	0.000	0.000
62	A	256	LYS	1	1.010	0.993	25.749	0.093	0.093	0.000	0.000	0.000	0.000
63	A	257	GLU	-1	-0.978	-0.993	29.018	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	258	PHE	0	0.043	0.032	25.225	0.004	0.004	0.000	0.000	0.000	0.000
65	A	259	VAL	0	0.024	0.001	27.455	0.006	0.006	0.000	0.000	0.000	0.000
66	A	260	GLU	-1	-0.924	-0.969	29.579	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	261	LYS	1	0.988	1.004	30.929	0.090	0.090	0.000	0.000	0.000	0.000
68	A	262	LEU	0	-0.013	-0.004	28.520	0.005	0.005	0.000	0.000	0.000	0.000
69	A	263	LYS	1	0.880	0.927	31.861	0.077	0.077	0.000	0.000	0.000	0.000
70	A	264	GLN	0	-0.005	0.005	34.641	0.002	0.002	0.000	0.000	0.000	0.000
71	A	265	VAL	0	0.076	0.043	33.946	0.004	0.004	0.000	0.000	0.000	0.000
72	A	266	TYR	0	0.000	0.002	30.943	0.004	0.004	0.000	0.000	0.000	0.000
73	A	267	LYS	1	0.861	0.936	37.028	0.062	0.062	0.000	0.000	0.000	0.000
74	A	268	GLU	-1	-1.017	-0.987	39.827	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	269	SER	0	-0.007	-0.010	40.589	0.003	0.003	0.000	0.000	0.000	0.000
76	A	270	GLY	0	-0.003	0.008	40.583	0.002	0.002	0.000	0.000	0.000	0.000
77	A	271	ALA	0	-0.034	-0.012	36.603	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	272	SER	0	-0.142	-0.139	36.499	0.005	0.005	0.000	0.000	0.000	0.000
79	A	273	HIS	0	-0.006	-0.025	33.120	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	274	VAL	0	0.029	0.025	35.332	0.003	0.003	0.000	0.000	0.000	0.000
81	A	275	THR	0	-0.004	-0.002	35.496	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	276	SER	0	0.036	0.026	37.701	0.002	0.002	0.000	0.000	0.000	0.000
83	A	277	LYS	1	0.990	0.998	39.563	0.014	0.014	0.000	0.000	0.000	0.000
84	A	278	LYS	1	0.987	0.989	38.413	0.015	0.015	0.000	0.000	0.000	0.000
85	A	279	ASP	-1	-0.890	-0.967	35.806	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	280	LEU	0	-0.017	0.001	39.192	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	281	MET	0	-0.036	-0.027	41.726	0.000	0.000	0.000	0.000	0.000	0.000
88	A	282	LEU	0	-0.006	-0.001	38.283	0.000	0.000	0.000	0.000	0.000	0.000
89	A	283	ALA	0	-0.046	-0.016	40.275	0.000	0.000	0.000	0.000	0.000	0.000
90	A	284	PHE	0	-0.042	-0.029	41.424	0.000	0.000	0.000	0.000	0.000	0.000
91	A	285	ASP	-1	-0.883	-0.951	44.825	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	286	ASP	-1	-0.847	-0.914	39.210	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	287	ALA	0	0.050	0.013	42.490	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	288	LYS	1	0.856	0.936	36.328	0.017	0.017	0.000	0.000	0.000	0.000
95	A	289	ARG	1	0.873	0.927	36.345	0.024	0.024	0.000	0.000	0.000	0.000
96	A	290	LYS	1	0.936	0.989	40.097	0.023	0.023	0.000	0.000	0.000	0.000
97	A	291	SER	0	0.015	0.008	43.269	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	292	THR	0	-0.030	-0.023	39.999	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	293	ILE	0	0.014	0.028	38.976	0.000	0.000	0.000	0.000	0.000	0.000
100	A	294	GLY	0	0.048	0.011	35.650	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	295	ARG	1	0.884	0.940	30.363	0.049	0.049	0.000	0.000	0.000	0.000
102	A	296	GLN	0	0.039	0.020	34.966	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	297	GLU	-1	-0.851	-0.903	34.964	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	298	ASN	0	-0.055	-0.047	31.026	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	299	GLY	0	-0.037	-0.005	31.743	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	300	LEU	0	0.001	0.003	33.553	0.003	0.003	0.000	0.000	0.000	0.000
107	A	301	PHE	0	-0.013	0.005	25.917	0.000	0.000	0.000	0.000	0.000	0.000
108	A	302	VAL	0	-0.046	-0.008	31.272	0.006	0.006	0.000	0.000	0.000	0.000
109	A	303	THR	0	0.098	0.053	31.122	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	304	SER	0	-0.041	-0.051	32.764	0.005	0.005	0.000	0.000	0.000	0.000
111	A	305	PHE	0	0.006	-0.020	35.370	0.001	0.001	0.000	0.000	0.000	0.000
112	A	306	ALA	0	0.004	-0.010	37.814	0.002	0.002	0.000	0.000	0.000	0.000
113	A	307	GLU	-1	-0.787	-0.860	31.363	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	308	ASP	-1	-0.646	-0.743	35.117	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	309	MET	0	-0.077	-0.025	36.912	0.003	0.003	0.000	0.000	0.000	0.000
116	A	310	ALA	0	-0.008	0.003	37.226	0.002	0.002	0.000	0.000	0.000	0.000
117	A	311	LEU	0	0.006	0.016	31.707	0.002	0.002	0.000	0.000	0.000	0.000
118	A	312	LEU	0	-0.021	-0.040	35.791	0.003	0.003	0.000	0.000	0.000	0.000
119	A	313	PHE	0	-0.045	-0.019	38.498	0.003	0.003	0.000	0.000	0.000	0.000
120	A	314	THR	0	-0.046	-0.004	40.911	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	315	ASP	-1	-0.860	-0.923	41.597	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	316	GLN	0	-0.085	-0.068	44.341	0.001	0.001	0.000	0.000	0.000	0.000
123	A	317	GLY	0	0.029	0.007	46.193	0.001	0.001	0.000	0.000	0.000	0.000
124	A	318	LYS	1	0.906	0.960	46.581	0.019	0.019	0.000	0.000	0.000	0.000
125	A	319	LEU	0	0.035	0.030	41.784	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	320	LYS	1	0.882	0.949	36.917	0.036	0.036	0.000	0.000	0.000	0.000
127	A	321	SER	0	0.004	-0.003	40.902	0.001	0.001	0.000	0.000	0.000	0.000
128	A	322	ALA	0	0.030	0.012	39.980	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	323	ASP	-1	-0.881	-0.949	38.132	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	324	GLN	0	0.008	-0.002	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	325	ILE	0	0.008	0.006	35.269	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	326	GLU	-1	-0.811	-0.922	34.289	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	327	ASN	0	-0.027	-0.007	31.067	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	328	ILE	0	-0.036	-0.012	30.601	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	329	LYS	1	0.825	0.906	30.177	0.045	0.045	0.000	0.000	0.000	0.000
136	A	330	GLY	0	-0.002	0.017	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	331	VAL	0	-0.113	-0.041	28.344	0.000	0.000	0.000	0.000	0.000	0.000
138	A	332	ASP	-1	-0.938	-0.969	31.055	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	333	SER	0	-0.024	-0.016	32.795	0.000	0.000	0.000	0.000	0.000	0.000
140	A	334	GLY	0	0.033	0.002	35.694	0.002	0.002	0.000	0.000	0.000	0.000
141	A	335	LYS	1	0.861	0.946	33.451	0.027	0.027	0.000	0.000	0.000	0.000
142	A	336	TYR	0	-0.018	-0.029	34.214	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	337	SER	0	-0.024	-0.002	40.100	0.001	0.001	0.000	0.000	0.000	0.000
144	A	338	ASP	-1	-0.926	-0.959	42.846	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	339	GLY	0	-0.043	-0.028	44.284	0.000	0.000	0.000	0.000	0.000	0.000
146	A	340	VAL	0	0.041	0.021	39.392	0.000	0.000	0.000	0.000	0.000	0.000
147	A	341	TYR	0	-0.020	-0.019	41.247	0.000	0.000	0.000	0.000	0.000	0.000
148	A	342	GLN	0	-0.004	-0.028	39.275	0.000	0.000	0.000	0.000	0.000	0.000
149	A	343	TYR	0	-0.033	-0.005	38.107	0.003	0.003	0.000	0.000	0.000	0.000
150	A	344	GLU	-1	-0.866	-0.951	39.842	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	345	TYR	0	-0.044	-0.047	38.085	0.002	0.002	0.000	0.000	0.000	0.000
152	A	346	ASP	-1	-0.715	-0.882	41.907	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	347	SER	0	-0.008	-0.006	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	348	GLU	-1	-0.890	-0.957	43.754	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	349	LEU	0	0.007	0.017	42.907	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	350	THR	0	-0.023	-0.016	38.798	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	351	LYS	1	0.911	0.949	40.818	0.043	0.043	0.000	0.000	0.000	0.000
158	A	352	ASN	0	-0.058	-0.041	42.826	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	353	ILE	0	0.009	0.016	38.418	0.000	0.000	0.000	0.000	0.000	0.000
160	A	354	ASP	-1	-0.859	-0.959	37.558	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	355	LYS	1	0.903	0.961	39.262	0.039	0.039	0.000	0.000	0.000	0.000
162	A	356	LEU	0	-0.035	-0.003	41.314	0.001	0.001	0.000	0.000	0.000	0.000
163	A	357	GLY	0	-0.009	0.019	37.500	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	358	TYR	0	-0.028	-0.037	36.365	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	359	ILE	0	-0.019	0.002	32.212	0.000	0.000	0.000	0.000	0.000	0.000
166	A	360	ARG	1	0.903	0.968	29.660	0.060	0.060	0.000	0.000	0.000	0.000
167	A	361	THR	0	-0.006	-0.005	25.066	0.000	0.000	0.000	0.000	0.000	0.000
168	A	362	ALA	0	0.009	0.018	24.290	0.003	0.003	0.000	0.000	0.000	0.000
169	A	363	SER	0	-0.001	-0.020	21.339	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	364	GLY	0	0.008	-0.002	19.018	0.010	0.010	0.000	0.000	0.000	0.000
171	A	365	ASP	-1	-0.971	-0.977	19.990	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	366	THR	0	-0.010	0.005	22.765	0.009	0.009	0.000	0.000	0.000	0.000
173	A	367	PRO	0	0.042	0.013	25.255	0.002	0.002	0.000	0.000	0.000	0.000
174	A	368	GLY	0	-0.078	-0.063	27.240	0.000	0.000	0.000	0.000	0.000	0.000
175	A	369	ALA	0	0.003	0.025	22.252	0.000	0.000	0.000	0.000	0.000	0.000
176	A	370	ASN	0	-0.024	-0.023	21.722	0.001	0.001	0.000	0.000	0.000	0.000
177	A	371	SER	0	-0.037	-0.058	17.766	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	372	LEU	0	-0.002	0.003	17.576	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	373	ASN	0	0.023	0.032	19.987	0.003	0.003	0.000	0.000	0.000	0.000
180	A	374	ILE	0	-0.030	-0.022	17.103	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	375	PRO	0	-0.044	-0.009	15.294	0.012	0.012	0.000	0.000	0.000	0.000
182	A	376	GLY	0	0.053	-0.007	18.618	0.002	0.002	0.000	0.000	0.000	0.000
183	A	377	CYS	0	-0.081	-0.026	21.216	0.014	0.014	0.000	0.000	0.000	0.000
184	A	378	GLN	0	-0.001	-0.019	19.778	0.020	0.020	0.000	0.000	0.000	0.000
185	A	379	THR	0	0.060	0.047	22.850	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	380	TRP	0	0.018	0.031	19.442	0.003	0.003	0.000	0.000	0.000	0.000
187	A	381	SER	0	0.013	0.004	22.616	0.006	0.006	0.000	0.000	0.000	0.000
188	A	382	GLY	0	0.049	0.015	23.215	0.006	0.006	0.000	0.000	0.000	0.000
189	A	383	LYS	1	0.908	0.968	22.625	0.012	0.012	0.000	0.000	0.000	0.000
190	A	384	HIS	0	-0.022	-0.007	23.680	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	385	ILE	0	0.040	0.029	21.118	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	386	GLU	-1	-0.934	-0.976	24.822	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	387	ASN	0	0.006	0.007	28.049	0.004	0.004	0.000	0.000	0.000	0.000
194	A	388	SER	0	-0.096	-0.057	24.576	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	389	GLU	-1	-0.896	-0.926	26.980	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	390	SER	0	-0.080	-0.060	27.053	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	391	GLU	-1	-0.917	-0.960	23.774	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	392	LEU	0	-0.046	-0.033	27.395	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	393	ILE	0	-0.018	0.003	27.491	0.004	0.004	0.000	0.000	0.000	0.000
200	A	394	PHE	0	0.021	0.003	31.314	0.000	0.000	0.000	0.000	0.000	0.000
201	A	395	PRO	0	0.008	0.010	35.020	0.000	0.000	0.000	0.000	0.000	0.000
202	A	396	SER	0	0.004	-0.008	37.136	0.000	0.000	0.000	0.000	0.000	0.000
203	A	397	ILE	0	0.017	0.020	38.765	0.001	0.001	0.000	0.000	0.000	0.000
204	A	398	SER	0	-0.020	-0.016	42.427	0.001	0.001	0.000	0.000	0.000	0.000
205	A	399	VAL	0	-0.008	-0.009	44.456	0.000	0.000	0.000	0.000	0.000	0.000
206	A	400	LYS	1	0.978	0.986	46.838	0.020	0.020	0.000	0.000	0.000	0.000
207	A	401	ASP	-1	-0.916	-0.956	48.765	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	402	LEU	0	-0.050	-0.024	48.891	0.001	0.001	0.000	0.000	0.000	0.000
209	A	403	LYS	1	0.939	0.965	50.129	0.015	0.015	0.000	0.000	0.000	0.000
210	A	404	SER	0	0.076	0.046	47.173	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	405	LYS	1	0.983	0.971	49.318	0.011	0.011	0.000	0.000	0.000	0.000
212	A	406	ALA	0	-0.024	-0.013	52.171	0.000	0.000	0.000	0.000	0.000	0.000
213	A	407	VAL	0	0.030	0.028	47.829	0.000	0.000	0.000	0.000	0.000	0.000
214	A	408	LEU	0	0.024	0.009	46.813	0.000	0.000	0.000	0.000	0.000	0.000
215	A	409	ALA	0	0.010	0.017	50.692	0.000	0.000	0.000	0.000	0.000	0.000
216	A	410	GLU	-1	-0.848	-0.935	53.306	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	411	ILE	0	-0.049	-0.017	47.477	0.000	0.000	0.000	0.000	0.000	0.000
218	A	412	ASP	-1	-0.971	-0.979	51.595	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	413	ALA	0	-0.076	-0.034	53.543	0.000	0.000	0.000	0.000	0.000	0.000
220	A	414	LYS	1	0.832	0.916	54.690	0.017	0.017	0.000	0.000	0.000	0.000
221	A	415	GLY	0	0.019	0.022	51.414	0.000	0.000	0.000	0.000	0.000	0.000
222	A	416	TYR	0	-0.090	-0.063	49.495	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	417	PHE	0	0.078	0.040	48.809	0.001	0.001	0.000	0.000	0.000	0.000
224	A	418	GLU	-1	-0.934	-0.978	48.983	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	419	ILE	0	-0.031	-0.003	47.754	0.001	0.001	0.000	0.000	0.000	0.000
226	A	420	ILE	0	-0.002	-0.013	49.045	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	421	ASP	-1	-0.870	-0.929	49.837	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	422	PRO	0	-0.012	-0.001	45.697	0.001	0.001	0.000	0.000	0.000	0.000
229	A	423	THR	0	-0.053	-0.032	46.009	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	424	ILE	0	-0.001	0.004	41.234	0.000	0.000	0.000	0.000	0.000	0.000
231	A	425	ILE	0	-0.027	-0.018	39.236	0.002	0.002	0.000	0.000	0.000	0.000
232	A	426	ALA	0	0.013	0.017	38.814	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	427	PRO	0	0.002	0.001	34.362	0.001	0.001	0.000	0.000	0.000	0.000
234	A	428	ASN	0	-0.042	-0.042	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	429	GLY	0	0.057	0.022	38.484	0.002	0.002	0.000	0.000	0.000	0.000
236	A	430	ASP	-1	-0.903	-0.916	40.161	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	431	HIS	0	-0.062	-0.035	43.170	0.000	0.000	0.000	0.000	0.000	0.000
238	A	432	LYS	1	0.910	0.939	44.973	0.032	0.032	0.000	0.000	0.000	0.000
239	A	433	LYS	1	0.893	0.957	45.995	0.025	0.025	0.000	0.000	0.000	0.000
240	A	434	VAL	0	0.001	0.001	44.226	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	435	THR	0	0.009	0.010	47.432	0.000	0.000	0.000	0.000	0.000	0.000
242	A	436	GLY	0	0.058	0.017	47.489	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	437	ARG	1	0.907	0.962	47.479	0.028	0.028	0.000	0.000	0.000	0.000
244	A	438	PHE	0	0.017	0.012	40.978	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	439	LYS	1	0.929	0.978	45.287	0.029	0.029	0.000	0.000	0.000	0.000
246	A	440	ILE	0	-0.008	-0.004	44.266	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	441	LYS	1	0.963	0.984	44.651	0.030	0.030	0.000	0.000	0.000	0.000
248	A	442	LYS	1	0.980	1.001	44.627	0.017	0.017	0.000	0.000	0.000	0.000
249	A	443	MET	0	-0.059	-0.017	40.946	0.000	0.000	0.000	0.000	0.000	0.000
250	A	444	GLN	0	-0.036	-0.029	45.202	0.001	0.001	0.000	0.000	0.000	0.000
251	A	445	ASP	-1	-0.902	-0.957	47.555	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	446	NME	0	-0.009	0.014	48.301	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:195:ACE )