FMO DATABASE

FMODB ID: 5293Z

Calculation Name: 5HYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q53K16

Base Structure: X-ray

Registration Date: 2023-06-21

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	362
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5848779.704617
FMO2-HF: Nuclear repulsion	5709238.528717
FMO2-HF: Total energy	-139541.1759
FMO2-MP2: Total energy	-139951.05383

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:204:SER)

Summations of interaction energy for fragment #1(A:204:SER)

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.
-13.321	-12.874	10.936	-5.892	-5.493	-0.024

Interaction energy analysis for fragmet #1(A:204:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.006

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	206	PRO	0	0.073	0.029	3.842	-0.710	1.446	-0.015	-1.129	-1.013	0.007
4	A	207	ILE	0	0.046	0.038	6.386	0.126	0.126	0.000	0.000	0.000	0.000
5	A	208	LEU	0	0.028	0.011	3.508	-0.702	-0.137	0.019	-0.202	-0.382	0.001
6	A	209	GLN	0	0.004	0.008	1.792	-13.295	-15.853	10.935	-4.522	-3.855	-0.032
7	A	210	SER	0	0.010	0.000	4.486	0.304	0.386	-0.001	-0.014	-0.067	0.000
8	A	211	LEU	0	0.033	0.026	7.448	0.104	0.104	0.000	0.000	0.000	0.000
9	A	212	LEU	0	-0.001	0.005	3.796	-0.044	0.072	-0.001	-0.021	-0.094	0.000
10	A	213	SER	0	-0.045	-0.020	7.757	0.076	0.076	0.000	0.000	0.000	0.000
11	A	214	CYS	0	-0.030	-0.015	10.024	0.158	0.158	0.000	0.000	0.000	0.000
12	A	215	SER	0	-0.032	-0.018	10.532	0.088	0.088	0.000	0.000	0.000	0.000
13	A	216	ARG	1	0.940	0.958	7.390	1.356	1.356	0.000	0.000	0.000	0.000
14	A	217	ALA	0	0.038	0.019	13.527	0.052	0.052	0.000	0.000	0.000	0.000
15	A	218	ALA	0	-0.023	-0.007	15.566	0.046	0.046	0.000	0.000	0.000	0.000
16	A	219	ALA	0	-0.040	-0.015	16.679	0.034	0.034	0.000	0.000	0.000	0.000
17	A	220	THR	0	-0.098	-0.048	17.643	0.006	0.006	0.000	0.000	0.000	0.000
18	A	221	ASP	-1	-0.876	-0.947	20.112	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	222	PRO	0	-0.082	-0.031	21.453	0.008	0.008	0.000	0.000	0.000	0.000
20	A	223	GLY	0	0.075	0.056	20.703	0.019	0.019	0.000	0.000	0.000	0.000
21	A	224	LEU	0	-0.078	-0.035	15.393	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	225	ALA	0	0.024	0.009	18.580	0.031	0.031	0.000	0.000	0.000	0.000
23	A	226	ALA	0	0.029	-0.001	18.700	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	227	ALA	0	0.011	0.001	19.523	0.006	0.006	0.000	0.000	0.000	0.000
25	A	228	GLU	-1	-0.863	-0.922	14.557	-0.498	-0.498	0.000	0.000	0.000	0.000
26	A	229	LEU	0	0.010	-0.001	14.817	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	230	ALA	0	-0.052	-0.029	16.111	0.033	0.033	0.000	0.000	0.000	0.000
28	A	231	SER	0	0.014	0.001	15.041	0.024	0.024	0.000	0.000	0.000	0.000
29	A	232	VAL	0	-0.023	-0.013	11.052	0.007	0.007	0.000	0.000	0.000	0.000
30	A	233	ARG	1	0.918	0.947	13.458	0.144	0.144	0.000	0.000	0.000	0.000
31	A	234	ALA	0	-0.061	-0.015	16.408	0.033	0.033	0.000	0.000	0.000	0.000
32	A	235	ALA	0	-0.013	-0.005	13.177	0.015	0.015	0.000	0.000	0.000	0.000
33	A	236	ALA	0	-0.014	0.010	13.538	0.047	0.047	0.000	0.000	0.000	0.000
34	A	237	THR	0	-0.020	-0.029	14.471	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	238	ASP	-1	-0.950	-0.959	16.250	0.185	0.185	0.000	0.000	0.000	0.000
36	A	239	ALA	0	0.011	-0.008	18.386	0.018	0.018	0.000	0.000	0.000	0.000
37	A	240	GLY	0	-0.002	0.014	15.733	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	241	ASP	-1	-0.856	-0.935	10.209	0.531	0.531	0.000	0.000	0.000	0.000
39	A	242	PRO	0	0.016	-0.001	9.987	0.012	0.012	0.000	0.000	0.000	0.000
40	A	243	SER	0	-0.082	-0.057	7.150	0.055	0.055	0.000	0.000	0.000	0.000
41	A	244	GLU	-1	-0.810	-0.904	8.917	0.039	0.039	0.000	0.000	0.000	0.000
42	A	245	ARG	1	0.791	0.896	12.104	-0.353	-0.353	0.000	0.000	0.000	0.000
43	A	246	LEU	0	-0.054	-0.011	7.902	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	247	ALA	0	0.010	-0.013	9.699	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	248	PHE	0	0.001	0.017	11.331	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	249	TYR	0	0.048	0.004	14.861	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	250	PHE	0	0.001	-0.009	11.712	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	251	ALA	0	0.002	0.010	13.537	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	252	ASP	-1	-0.829	-0.877	14.807	0.027	0.027	0.000	0.000	0.000	0.000
50	A	253	ALA	0	0.031	0.017	16.470	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	254	LEU	0	-0.006	-0.007	13.588	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	255	SER	0	-0.044	-0.045	17.027	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	256	ARG	1	0.885	0.930	19.874	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	257	ARG	1	0.819	0.908	18.546	0.011	0.011	0.000	0.000	0.000	0.000
55	A	258	LEU	0	-0.029	-0.022	18.211	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	259	ALA	0	-0.051	-0.018	22.224	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	260	CYS	0	-0.080	-0.042	24.951	0.006	0.006	0.000	0.000	0.000	0.000
58	A	261	GLY	0	-0.001	0.021	25.337	0.004	0.004	0.000	0.000	0.000	0.000
59	A	275	ALA	0	0.066	0.029	30.036	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	276	SER	0	-0.023	-0.024	31.205	0.006	0.006	0.000	0.000	0.000	0.000
61	A	277	ASP	-1	-0.925	-0.964	33.299	0.114	0.114	0.000	0.000	0.000	0.000
62	A	278	GLU	-1	-0.793	-0.916	28.454	0.140	0.140	0.000	0.000	0.000	0.000
63	A	279	LEU	0	0.030	0.014	26.471	0.013	0.013	0.000	0.000	0.000	0.000
64	A	280	THR	0	0.013	0.020	29.068	0.016	0.016	0.000	0.000	0.000	0.000
65	A	281	LEU	0	0.035	0.009	30.194	0.009	0.009	0.000	0.000	0.000	0.000
66	A	282	CYS	0	-0.086	-0.026	25.343	0.011	0.011	0.000	0.000	0.000	0.000
67	A	283	TYR	0	0.047	0.011	26.101	0.018	0.018	0.000	0.000	0.000	0.000
68	A	284	LYS	1	0.829	0.900	27.591	-0.158	-0.158	0.000	0.000	0.000	0.000
69	A	285	THR	0	0.015	-0.004	24.574	0.001	0.001	0.000	0.000	0.000	0.000
70	A	286	LEU	0	-0.027	-0.007	20.761	0.014	0.014	0.000	0.000	0.000	0.000
71	A	287	ASN	0	-0.063	-0.058	24.017	0.033	0.033	0.000	0.000	0.000	0.000
72	A	288	ASP	-1	-0.885	-0.908	26.529	0.179	0.179	0.000	0.000	0.000	0.000
73	A	289	ALA	0	-0.017	0.004	22.279	0.002	0.002	0.000	0.000	0.000	0.000
74	A	290	CYS	0	-0.056	-0.022	20.129	0.035	0.035	0.000	0.000	0.000	0.000
75	A	291	PRO	0	0.033	0.028	21.234	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	292	TYR	0	0.007	-0.023	17.042	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	293	SER	0	0.039	0.019	23.559	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	294	LYS	1	0.962	0.988	27.095	-0.214	-0.214	0.000	0.000	0.000	0.000
79	A	295	PHE	0	0.034	0.001	24.329	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	296	ALA	0	0.033	0.024	26.400	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	297	HIS	0	-0.005	-0.011	28.066	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	298	LEU	0	-0.020	-0.016	30.989	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	299	THR	0	0.041	0.027	28.732	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	300	ALA	0	-0.008	-0.011	31.333	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	301	ASN	0	-0.029	-0.032	33.220	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	302	GLN	0	-0.035	-0.013	34.623	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	303	ALA	0	0.030	0.007	34.604	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	304	ILE	0	-0.026	-0.018	36.623	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	305	LEU	0	-0.029	0.001	39.305	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	306	GLU	-1	-0.776	-0.852	38.461	0.137	0.137	0.000	0.000	0.000	0.000
91	A	307	ALA	0	-0.072	-0.023	40.256	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	308	THR	0	-0.058	-0.055	42.128	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	309	GLY	0	0.061	0.042	44.946	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	310	ALA	0	-0.028	-0.016	46.735	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	311	ALA	0	-0.011	0.007	48.604	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	312	THR	0	0.019	0.007	50.251	0.002	0.002	0.000	0.000	0.000	0.000
97	A	313	LYS	1	0.845	0.921	51.639	-0.062	-0.062	0.000	0.000	0.000	0.000
98	A	314	ILE	0	0.033	0.013	44.965	0.001	0.001	0.000	0.000	0.000	0.000
99	A	315	HIS	0	-0.052	-0.011	45.939	0.001	0.001	0.000	0.000	0.000	0.000
100	A	316	ILE	0	-0.021	-0.014	40.530	0.003	0.003	0.000	0.000	0.000	0.000
101	A	317	VAL	0	0.019	0.006	40.638	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	318	ASP	-1	-0.740	-0.878	36.275	0.146	0.146	0.000	0.000	0.000	0.000
103	A	319	PHE	0	-0.018	-0.013	35.870	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	320	GLY	0	0.013	-0.004	33.898	0.010	0.010	0.000	0.000	0.000	0.000
105	A	321	ILE	0	0.000	0.020	34.009	0.008	0.008	0.000	0.000	0.000	0.000
106	A	322	VAL	0	0.025	0.006	31.523	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	323	GLN	0	-0.007	-0.024	35.019	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	324	GLY	0	0.039	0.006	36.886	0.002	0.002	0.000	0.000	0.000	0.000
109	A	325	ILE	0	-0.011	0.002	33.733	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	326	GLN	0	0.042	0.027	34.287	0.002	0.002	0.000	0.000	0.000	0.000
111	A	327	TRP	0	0.004	-0.016	36.043	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	328	ALA	0	0.002	0.011	39.570	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	329	ALA	0	-0.001	-0.004	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	330	LEU	0	0.009	0.005	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	331	LEU	0	-0.019	-0.004	40.295	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	332	GLN	0	0.030	0.009	41.601	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	333	ALA	0	-0.020	-0.015	40.223	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	334	LEU	0	0.026	0.002	42.386	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	335	ALA	0	-0.053	-0.025	45.133	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	336	THR	0	-0.077	-0.048	44.828	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	337	ARG	1	0.848	0.948	45.368	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	338	PRO	0	0.007	-0.009	45.089	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	339	GLU	-1	-0.896	-0.955	46.958	0.092	0.092	0.000	0.000	0.000	0.000
124	A	340	GLY	0	-0.008	0.014	50.045	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	341	LYS	1	0.789	0.903	49.806	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	342	PRO	0	-0.009	-0.002	47.945	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	343	THR	0	-0.069	-0.035	51.226	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	344	ARG	1	0.825	0.887	52.071	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	345	ILE	0	-0.030	-0.010	45.877	0.003	0.003	0.000	0.000	0.000	0.000
130	A	346	ARG	1	0.794	0.894	48.284	-0.072	-0.072	0.000	0.000	0.000	0.000
131	A	347	ILE	0	-0.012	-0.012	42.291	0.004	0.004	0.000	0.000	0.000	0.000
132	A	348	THR	0	0.017	-0.002	44.068	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	349	GLY	0	-0.031	-0.017	40.970	0.005	0.005	0.000	0.000	0.000	0.000
134	A	350	VAL	0	-0.006	-0.001	38.379	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	351	PRO	0	-0.022	0.003	37.833	0.008	0.008	0.000	0.000	0.000	0.000
136	A	352	SER	0	0.047	0.017	31.868	0.001	0.001	0.000	0.000	0.000	0.000
137	A	353	PRO	0	0.003	0.001	31.184	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	354	LEU	0	-0.023	-0.007	27.754	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	355	LEU	0	-0.087	-0.040	31.826	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	356	GLY	0	0.036	0.026	34.594	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	357	PRO	0	-0.011	-0.015	35.951	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	358	GLN	0	-0.048	-0.027	39.015	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	359	PRO	0	0.077	0.050	39.117	0.001	0.001	0.000	0.000	0.000	0.000
144	A	360	ALA	0	0.005	0.002	40.802	0.001	0.001	0.000	0.000	0.000	0.000
145	A	361	ALA	0	0.037	0.012	43.482	0.000	0.000	0.000	0.000	0.000	0.000
146	A	362	SER	0	0.043	0.020	38.338	0.001	0.001	0.000	0.000	0.000	0.000
147	A	363	LEU	0	0.032	0.009	40.483	0.002	0.002	0.000	0.000	0.000	0.000
148	A	364	ALA	0	0.019	0.011	42.856	0.000	0.000	0.000	0.000	0.000	0.000
149	A	365	ALA	0	0.020	0.017	43.213	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	366	THR	0	-0.018	-0.014	40.349	0.003	0.003	0.000	0.000	0.000	0.000
151	A	367	ASN	0	0.002	0.013	42.896	0.000	0.000	0.000	0.000	0.000	0.000
152	A	368	THR	0	0.001	-0.005	46.015	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	369	ARG	1	0.970	0.990	39.616	-0.110	-0.110	0.000	0.000	0.000	0.000
154	A	370	LEU	0	-0.028	-0.015	41.399	0.001	0.001	0.000	0.000	0.000	0.000
155	A	371	ARG	1	0.894	0.956	45.278	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	372	ASP	-1	-0.857	-0.923	48.460	0.071	0.071	0.000	0.000	0.000	0.000
157	A	373	PHE	0	-0.054	-0.029	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	374	ALA	0	0.049	0.018	47.314	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	375	LYS	1	0.879	0.926	49.009	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	376	LEU	0	-0.058	-0.020	48.256	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	377	LEU	0	-0.006	0.019	45.898	0.001	0.001	0.000	0.000	0.000	0.000
162	A	378	GLY	0	-0.007	0.012	50.561	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	379	VAL	0	-0.052	-0.034	49.002	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	380	ASP	-1	-0.883	-0.937	52.452	0.066	0.066	0.000	0.000	0.000	0.000
165	A	381	PHE	0	0.028	-0.012	45.323	0.003	0.003	0.000	0.000	0.000	0.000
166	A	382	GLU	-1	-0.954	-0.974	49.783	0.064	0.064	0.000	0.000	0.000	0.000
167	A	383	PHE	0	0.002	-0.011	42.088	0.004	0.004	0.000	0.000	0.000	0.000
168	A	384	VAL	0	0.020	0.013	46.812	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	385	PRO	0	-0.010	0.002	44.348	0.004	0.004	0.000	0.000	0.000	0.000
170	A	386	LEU	0	0.018	0.004	43.566	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	387	LEU	0	-0.016	-0.031	42.816	0.004	0.004	0.000	0.000	0.000	0.000
172	A	388	ARG	1	0.797	0.899	43.317	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	389	PRO	0	0.042	0.026	40.390	0.005	0.005	0.000	0.000	0.000	0.000
174	A	390	VAL	0	0.065	0.027	37.738	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	391	HIS	0	-0.031	-0.021	39.149	0.002	0.002	0.000	0.000	0.000	0.000
176	A	392	GLU	-1	-0.883	-0.961	40.858	0.056	0.056	0.000	0.000	0.000	0.000
177	A	393	LEU	0	-0.059	0.000	41.972	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	394	ASN	0	-0.014	-0.016	44.828	0.000	0.000	0.000	0.000	0.000	0.000
179	A	395	LYS	1	1.006	0.993	46.998	-0.066	-0.066	0.000	0.000	0.000	0.000
180	A	396	SER	0	-0.012	-0.011	47.882	0.001	0.001	0.000	0.000	0.000	0.000
181	A	397	ASP	-1	-0.795	-0.874	47.300	0.062	0.062	0.000	0.000	0.000	0.000
182	A	398	PHE	0	-0.001	-0.013	42.558	0.002	0.002	0.000	0.000	0.000	0.000
183	A	399	LEU	0	-0.031	0.001	47.904	0.001	0.001	0.000	0.000	0.000	0.000
184	A	400	VAL	0	-0.004	0.008	47.532	0.000	0.000	0.000	0.000	0.000	0.000
185	A	401	GLU	-1	-0.807	-0.891	50.663	0.059	0.059	0.000	0.000	0.000	0.000
186	A	402	PRO	0	-0.029	-0.028	52.564	0.002	0.002	0.000	0.000	0.000	0.000
187	A	403	ASP	-1	-0.841	-0.898	54.034	0.062	0.062	0.000	0.000	0.000	0.000
188	A	404	GLU	-1	-0.728	-0.824	49.532	0.075	0.075	0.000	0.000	0.000	0.000
189	A	405	ALA	0	-0.009	-0.002	46.616	0.000	0.000	0.000	0.000	0.000	0.000
190	A	406	VAL	0	0.036	0.015	43.582	0.002	0.002	0.000	0.000	0.000	0.000
191	A	407	ALA	0	-0.008	0.005	40.154	0.002	0.002	0.000	0.000	0.000	0.000
192	A	408	VAL	0	-0.029	-0.011	37.683	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	409	ASN	0	0.006	0.001	34.238	0.012	0.012	0.000	0.000	0.000	0.000
194	A	410	PHE	0	-0.004	-0.011	31.968	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	411	MET	0	0.014	0.008	27.811	0.020	0.020	0.000	0.000	0.000	0.000
196	A	412	LEU	0	-0.048	-0.017	24.343	0.001	0.001	0.000	0.000	0.000	0.000
197	A	413	GLN	0	0.012	-0.001	27.627	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	414	LEU	0	-0.005	-0.002	29.392	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	415	TYR	0	-0.028	-0.029	24.724	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	416	HIS	1	0.779	0.875	26.833	-0.177	-0.177	0.000	0.000	0.000	0.000
201	A	417	LEU	0	-0.061	-0.026	28.739	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	418	LEU	0	-0.060	-0.004	24.907	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	419	GLY	0	0.067	0.018	28.420	0.000	0.000	0.000	0.000	0.000	0.000
204	A	420	ASP	-1	-0.815	-0.898	28.046	0.053	0.053	0.000	0.000	0.000	0.000
205	A	421	SER	0	-0.051	-0.033	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	422	ASP	-1	-0.795	-0.899	30.671	0.101	0.101	0.000	0.000	0.000	0.000
207	A	423	GLU	-1	-0.922	-0.932	32.791	0.065	0.065	0.000	0.000	0.000	0.000
208	A	424	LEU	0	0.051	0.023	33.779	0.000	0.000	0.000	0.000	0.000	0.000
209	A	425	VAL	0	0.048	0.028	30.854	0.002	0.002	0.000	0.000	0.000	0.000
210	A	426	ARG	1	0.833	0.907	33.758	-0.084	-0.084	0.000	0.000	0.000	0.000
211	A	427	ARG	1	0.844	0.925	36.374	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	428	VAL	0	0.017	0.003	35.198	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	429	LEU	0	0.043	0.025	32.926	0.000	0.000	0.000	0.000	0.000	0.000
214	A	430	ARG	1	0.948	0.965	37.405	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	431	LEU	0	-0.034	0.003	40.774	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	432	ALA	0	0.072	0.037	38.893	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	433	LYS	1	0.872	0.934	40.614	-0.095	-0.095	0.000	0.000	0.000	0.000
218	A	434	SER	0	-0.069	-0.046	42.202	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	435	LEU	0	-0.043	-0.033	43.260	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	436	SER	0	-0.070	-0.027	45.532	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	437	PRO	0	-0.023	0.009	41.220	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	438	ALA	0	0.031	0.018	43.104	0.000	0.000	0.000	0.000	0.000	0.000
223	A	439	VAL	0	-0.026	-0.018	37.008	0.003	0.003	0.000	0.000	0.000	0.000
224	A	440	VAL	0	-0.001	0.004	35.179	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	441	THR	0	0.001	-0.010	33.210	0.003	0.003	0.000	0.000	0.000	0.000
226	A	442	LEU	0	-0.015	-0.001	28.519	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	443	GLY	0	0.021	0.003	27.374	0.012	0.012	0.000	0.000	0.000	0.000
228	A	444	GLU	-1	-0.790	-0.917	24.297	0.221	0.221	0.000	0.000	0.000	0.000
229	A	445	TYR	0	0.020	0.009	19.701	0.020	0.020	0.000	0.000	0.000	0.000
230	A	446	GLU	-1	-0.793	-0.837	17.707	0.350	0.350	0.000	0.000	0.000	0.000
231	A	447	VAL	0	0.003	-0.008	14.360	0.089	0.089	0.000	0.000	0.000	0.000
232	A	448	SER	0	-0.016	0.012	16.292	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	449	LEU	0	-0.042	-0.032	14.943	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	450	ASN	0	0.042	0.010	18.762	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	451	ARG	1	0.832	0.884	22.173	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	452	ALA	0	0.012	0.035	17.731	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	453	GLY	0	0.086	0.034	19.033	0.001	0.001	0.000	0.000	0.000	0.000
238	A	454	PHE	0	0.001	-0.006	15.684	0.011	0.011	0.000	0.000	0.000	0.000
239	A	455	VAL	0	0.052	0.019	12.611	0.013	0.013	0.000	0.000	0.000	0.000
240	A	456	ASP	-1	-0.888	-0.945	12.444	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	457	ARG	1	0.743	0.869	13.100	0.000	0.000	0.000	0.000	0.000	0.000
242	A	458	PHE	0	0.032	0.003	9.268	0.093	0.093	0.000	0.000	0.000	0.000
243	A	459	ALA	0	0.002	-0.005	8.718	0.095	0.095	0.000	0.000	0.000	0.000
244	A	460	ASN	0	-0.039	-0.017	9.041	0.279	0.279	0.000	0.000	0.000	0.000
245	A	461	ALA	0	-0.001	-0.002	11.579	0.172	0.172	0.000	0.000	0.000	0.000
246	A	462	LEU	0	0.007	0.008	5.789	0.120	0.120	0.000	0.000	0.000	0.000
247	A	463	SER	0	-0.001	0.001	7.501	0.267	0.267	0.000	0.000	0.000	0.000
248	A	464	TYR	0	0.003	-0.012	8.425	0.165	0.165	0.000	0.000	0.000	0.000
249	A	465	TYR	0	0.034	-0.006	11.865	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	466	ARG	1	0.796	0.876	4.734	-3.830	-3.744	-0.001	-0.004	-0.082	0.000
251	A	467	SER	0	-0.008	0.001	9.505	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	468	LEU	0	-0.028	-0.002	11.161	-0.140	-0.140	0.000	0.000	0.000	0.000
253	A	469	PHE	0	0.024	-0.001	11.879	-0.110	-0.110	0.000	0.000	0.000	0.000
254	A	470	GLU	-1	-0.779	-0.866	7.315	2.135	2.135	0.000	0.000	0.000	0.000
255	A	471	SER	0	-0.074	-0.026	12.112	-0.148	-0.148	0.000	0.000	0.000	0.000
256	A	472	LEU	0	0.015	-0.009	15.398	-0.088	-0.088	0.000	0.000	0.000	0.000
257	A	473	ASP	-1	-0.787	-0.847	14.119	0.360	0.360	0.000	0.000	0.000	0.000
258	A	474	VAL	0	-0.047	-0.018	14.706	-0.055	-0.055	0.000	0.000	0.000	0.000
259	A	475	ALA	0	-0.050	-0.012	17.319	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	476	MET	0	-0.028	-0.008	19.887	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	477	THR	0	-0.008	-0.024	20.163	0.024	0.024	0.000	0.000	0.000	0.000
262	A	478	ARG	1	0.832	0.869	13.819	-0.287	-0.287	0.000	0.000	0.000	0.000
263	A	479	ASP	-1	-0.844	-0.902	20.352	0.139	0.139	0.000	0.000	0.000	0.000
264	A	480	SER	0	-0.027	0.006	23.168	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	481	PRO	0	0.073	0.021	23.887	0.014	0.014	0.000	0.000	0.000	0.000
266	A	482	GLU	-1	-0.823	-0.911	25.810	0.154	0.154	0.000	0.000	0.000	0.000
267	A	483	ARG	1	0.817	0.892	15.554	-0.372	-0.372	0.000	0.000	0.000	0.000
268	A	484	VAL	0	0.037	0.025	21.336	0.025	0.025	0.000	0.000	0.000	0.000
269	A	485	ARG	1	0.812	0.912	22.433	-0.146	-0.146	0.000	0.000	0.000	0.000
270	A	486	VAL	0	0.012	-0.003	20.693	0.000	0.000	0.000	0.000	0.000	0.000
271	A	487	GLU	-1	-0.790	-0.881	17.172	0.383	0.383	0.000	0.000	0.000	0.000
272	A	488	ARG	1	0.938	0.990	19.295	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	489	TRP	0	-0.008	-0.023	21.624	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	490	MET	0	-0.054	-0.014	22.432	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	491	PHE	0	-0.035	-0.028	17.085	0.013	0.013	0.000	0.000	0.000	0.000
276	A	492	GLY	0	0.053	0.024	18.329	0.003	0.003	0.000	0.000	0.000	0.000
277	A	493	GLU	-1	-0.865	-0.919	19.349	0.116	0.116	0.000	0.000	0.000	0.000
278	A	494	ARG	1	0.890	0.950	19.653	-0.302	-0.302	0.000	0.000	0.000	0.000
279	A	495	ILE	0	-0.015	-0.001	14.748	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	496	GLN	0	-0.021	-0.028	17.506	-0.046	-0.046	0.000	0.000	0.000	0.000
281	A	497	ARG	1	0.872	0.926	20.158	-0.171	-0.171	0.000	0.000	0.000	0.000
282	A	498	ALA	0	-0.017	0.009	17.282	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	499	VAL	0	-0.045	-0.031	14.065	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	500	GLY	0	0.075	0.048	17.383	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	501	PRO	0	-0.027	-0.020	20.325	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	502	GLU	-1	-0.925	-0.945	23.430	0.069	0.069	0.000	0.000	0.000	0.000
287	A	503	GLU	-1	-0.736	-0.869	21.482	0.033	0.033	0.000	0.000	0.000	0.000
288	A	504	GLY	0	0.035	0.038	25.549	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	505	ALA	0	-0.017	-0.030	27.732	0.011	0.011	0.000	0.000	0.000	0.000
290	A	506	ASP	-1	-0.910	-0.939	28.574	0.040	0.040	0.000	0.000	0.000	0.000
291	A	507	ARG	1	0.780	0.905	21.394	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	508	THR	0	0.049	0.015	25.659	0.008	0.008	0.000	0.000	0.000	0.000
293	A	509	GLU	-1	-0.898	-0.930	24.117	0.178	0.178	0.000	0.000	0.000	0.000
294	A	510	ARG	1	0.790	0.904	22.335	-0.073	-0.073	0.000	0.000	0.000	0.000
295	A	511	MET	0	-0.005	-0.013	19.797	0.029	0.029	0.000	0.000	0.000	0.000
296	A	512	ALA	0	0.028	0.021	21.208	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	513	GLY	0	0.047	0.027	20.147	0.025	0.025	0.000	0.000	0.000	0.000
298	A	514	SER	0	-0.001	-0.032	20.787	-0.038	-0.038	0.000	0.000	0.000	0.000
299	A	515	SER	0	0.019	0.005	22.545	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	516	GLU	-1	-0.871	-0.924	22.759	0.148	0.148	0.000	0.000	0.000	0.000
301	A	517	TRP	0	0.040	0.003	23.754	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	518	GLN	0	-0.043	-0.026	27.040	0.000	0.000	0.000	0.000	0.000	0.000
303	A	519	THR	0	-0.030	-0.017	27.857	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	520	LEU	0	-0.016	-0.008	28.339	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	521	MET	0	-0.010	0.002	31.135	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	522	GLU	-1	-0.824	-0.907	32.728	0.125	0.125	0.000	0.000	0.000	0.000
307	A	523	TRP	0	0.003	0.015	32.159	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	524	CYS	0	-0.130	-0.069	35.092	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	525	GLY	0	0.015	0.010	37.720	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	526	PHE	0	-0.109	-0.041	35.913	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	527	GLU	-1	-0.880	-0.937	36.213	0.102	0.102	0.000	0.000	0.000	0.000
312	A	528	PRO	0	0.030	-0.003	32.294	0.002	0.002	0.000	0.000	0.000	0.000
313	A	529	VAL	0	-0.040	-0.012	34.246	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	530	PRO	0	-0.018	-0.012	33.366	0.010	0.010	0.000	0.000	0.000	0.000
315	A	531	LEU	0	-0.005	-0.002	29.279	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	532	SER	0	-0.012	-0.032	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	533	ASN	0	0.020	-0.008	33.649	0.015	0.015	0.000	0.000	0.000	0.000
318	A	534	TYR	0	-0.043	-0.017	34.649	0.004	0.004	0.000	0.000	0.000	0.000
319	A	535	ALA	0	0.019	0.017	30.889	0.002	0.002	0.000	0.000	0.000	0.000
320	A	536	ARG	1	0.846	0.900	23.457	-0.305	-0.305	0.000	0.000	0.000	0.000
321	A	537	SER	0	0.041	0.021	28.951	0.010	0.010	0.000	0.000	0.000	0.000
322	A	538	GLN	0	-0.009	-0.003	31.129	0.010	0.010	0.000	0.000	0.000	0.000
323	A	539	ALA	0	-0.002	-0.007	26.371	0.004	0.004	0.000	0.000	0.000	0.000
324	A	540	ASP	-1	-0.876	-0.954	25.935	0.302	0.302	0.000	0.000	0.000	0.000
325	A	541	LEU	0	-0.048	-0.017	27.733	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	542	LEU	0	-0.098	-0.036	26.716	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	543	LEU	0	-0.015	-0.029	22.342	0.007	0.007	0.000	0.000	0.000	0.000
328	A	544	TRP	0	-0.020	0.011	25.357	0.010	0.010	0.000	0.000	0.000	0.000
329	A	545	ASN	0	-0.012	-0.028	27.385	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	546	TYR	0	-0.047	-0.010	21.927	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	547	ASP	-1	-0.766	-0.871	22.829	0.293	0.293	0.000	0.000	0.000	0.000
332	A	548	SER	0	0.038	0.015	20.166	0.034	0.034	0.000	0.000	0.000	0.000
333	A	549	LYS	1	0.830	0.913	17.526	-0.238	-0.238	0.000	0.000	0.000	0.000
334	A	550	TYR	0	0.021	0.016	16.445	0.067	0.067	0.000	0.000	0.000	0.000
335	A	551	LYS	1	0.853	0.931	12.963	-0.589	-0.589	0.000	0.000	0.000	0.000
336	A	552	TYR	0	0.041	0.020	15.854	0.057	0.057	0.000	0.000	0.000	0.000
337	A	553	SER	0	-0.062	-0.023	17.532	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	554	LEU	0	0.036	0.025	19.891	0.020	0.020	0.000	0.000	0.000	0.000
339	A	555	VAL	0	-0.019	-0.012	17.588	0.006	0.006	0.000	0.000	0.000	0.000
340	A	556	GLU	-1	-0.786	-0.873	21.061	0.273	0.273	0.000	0.000	0.000	0.000
341	A	557	LEU	0	-0.032	-0.018	18.891	0.027	0.027	0.000	0.000	0.000	0.000
342	A	558	PRO	0	-0.012	0.024	22.712	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	559	PRO	0	-0.001	-0.018	25.760	0.004	0.004	0.000	0.000	0.000	0.000
344	A	560	ALA	0	0.022	-0.013	28.555	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	561	PHE	0	-0.058	-0.020	24.802	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	562	LEU	0	0.040	0.031	24.807	0.012	0.012	0.000	0.000	0.000	0.000
347	A	563	SER	0	-0.007	-0.030	20.412	0.015	0.015	0.000	0.000	0.000	0.000
348	A	564	LEU	0	0.005	0.020	19.965	0.013	0.013	0.000	0.000	0.000	0.000
349	A	565	ALA	0	0.010	-0.008	16.078	0.027	0.027	0.000	0.000	0.000	0.000
350	A	566	TRP	0	0.036	0.011	10.790	-0.201	-0.201	0.000	0.000	0.000	0.000
351	A	567	GLU	-1	-0.908	-0.958	8.115	2.147	2.147	0.000	0.000	0.000	0.000
352	A	568	LYS	1	0.915	0.948	11.667	-0.532	-0.532	0.000	0.000	0.000	0.000
353	A	569	ARG	1	0.886	0.951	11.203	-0.982	-0.982	0.000	0.000	0.000	0.000
354	A	570	PRO	0	-0.004	-0.002	13.349	-0.027	-0.027	0.000	0.000	0.000	0.000
355	A	571	LEU	0	-0.011	-0.004	13.624	0.046	0.046	0.000	0.000	0.000	0.000
356	A	572	LEU	0	0.002	0.005	17.548	-0.041	-0.041	0.000	0.000	0.000	0.000
357	A	573	THR	0	-0.019	-0.027	21.333	0.015	0.015	0.000	0.000	0.000	0.000
358	A	574	VAL	0	0.019	0.018	23.530	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	575	SER	0	0.012	0.013	27.288	0.000	0.000	0.000	0.000	0.000	0.000
360	A	576	ALA	0	0.033	0.014	29.757	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	577	TRP	0	0.012	0.002	29.407	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	578	ARG	1	0.934	0.971	35.657	-0.115	-0.115	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:204:SER)