FMO DATABASE

FMODB ID: YZQQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5866292.93495
FMO2-HF: Nuclear repulsion	5726750.998717
FMO2-HF: Total energy	-139541.936233
FMO2-MP2: Total energy	-139951.687823

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.
-12.017	-10.784	10.428	-5.738	-5.922	-0.021

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 : 0.017 / q_NPA : 0.002

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	0.050	0.015	3.867	-0.026	1.972	-0.001	-1.016	-0.980	0.006
4	A	207	ILE	0	0.040	0.035	6.094	0.113	0.113	0.000	0.000	0.000	0.000
5	A	208	LEU	0	0.034	0.017	3.386	-0.895	-0.242	0.032	-0.247	-0.438	0.002
6	A	209	GLN	0	0.006	0.008	1.826	-13.186	-14.839	10.398	-4.427	-4.318	-0.029
7	A	210	SER	0	0.015	0.002	4.328	0.301	0.402	-0.001	-0.022	-0.078	0.000
8	A	211	LEU	0	0.031	0.033	7.302	0.081	0.081	0.000	0.000	0.000	0.000
9	A	212	LEU	0	-0.009	0.002	3.647	-0.025	0.109	0.000	-0.026	-0.108	0.000
10	A	213	SER	0	-0.054	-0.028	7.570	0.068	0.068	0.000	0.000	0.000	0.000
11	A	214	CYS	0	-0.046	-0.020	9.996	0.142	0.142	0.000	0.000	0.000	0.000
12	A	215	SER	0	-0.045	-0.036	10.198	0.080	0.080	0.000	0.000	0.000	0.000
13	A	216	ARG	1	0.958	0.973	7.223	1.204	1.204	0.000	0.000	0.000	0.000
14	A	217	ALA	0	0.040	0.023	13.450	0.048	0.048	0.000	0.000	0.000	0.000
15	A	218	ALA	0	-0.021	-0.012	15.542	0.038	0.038	0.000	0.000	0.000	0.000
16	A	219	ALA	0	-0.049	-0.016	16.676	0.036	0.036	0.000	0.000	0.000	0.000
17	A	220	THR	0	-0.062	-0.028	17.704	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	221	ASP	-1	-0.869	-0.940	20.216	-0.123	-0.123	0.000	0.000	0.000	0.000
19	A	222	PRO	0	-0.072	-0.039	21.167	0.008	0.008	0.000	0.000	0.000	0.000
20	A	223	GLY	0	0.025	0.035	20.712	0.007	0.007	0.000	0.000	0.000	0.000
21	A	224	LEU	0	-0.066	-0.033	15.216	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	225	ALA	0	0.041	0.018	18.472	0.026	0.026	0.000	0.000	0.000	0.000
23	A	226	ALA	0	0.029	-0.004	18.243	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	227	ALA	0	0.008	0.011	19.262	0.011	0.011	0.000	0.000	0.000	0.000
25	A	228	GLU	-1	-0.856	-0.920	13.981	-0.408	-0.408	0.000	0.000	0.000	0.000
26	A	229	LEU	0	0.016	0.000	14.444	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	230	ALA	0	-0.052	-0.023	15.790	0.036	0.036	0.000	0.000	0.000	0.000
28	A	231	SER	0	-0.010	-0.013	14.828	0.020	0.020	0.000	0.000	0.000	0.000
29	A	232	VAL	0	-0.025	-0.023	10.563	0.006	0.006	0.000	0.000	0.000	0.000
30	A	233	ARG	1	0.920	0.947	13.014	0.122	0.122	0.000	0.000	0.000	0.000
31	A	234	ALA	0	-0.043	-0.008	15.976	0.029	0.029	0.000	0.000	0.000	0.000
32	A	235	ALA	0	-0.017	-0.002	12.817	0.002	0.002	0.000	0.000	0.000	0.000
33	A	236	ALA	0	-0.004	0.017	13.290	0.043	0.043	0.000	0.000	0.000	0.000
34	A	237	THR	0	-0.057	-0.048	14.338	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	238	ASP	-1	-0.931	-0.960	16.156	0.167	0.167	0.000	0.000	0.000	0.000
36	A	239	ALA	0	0.023	0.011	18.105	0.021	0.021	0.000	0.000	0.000	0.000
37	A	240	GLY	0	0.014	0.013	15.791	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	241	ASP	-1	-0.804	-0.909	9.984	0.424	0.424	0.000	0.000	0.000	0.000
39	A	242	PRO	0	-0.013	-0.008	10.063	0.024	0.024	0.000	0.000	0.000	0.000
40	A	243	SER	0	-0.066	-0.046	7.111	0.051	0.051	0.000	0.000	0.000	0.000
41	A	244	GLU	-1	-0.813	-0.903	8.873	0.041	0.041	0.000	0.000	0.000	0.000
42	A	245	ARG	1	0.744	0.857	11.944	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	246	LEU	0	-0.042	-0.010	7.750	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	247	ALA	0	0.013	-0.011	9.441	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	248	PHE	0	-0.008	0.013	11.048	-0.108	-0.108	0.000	0.000	0.000	0.000
46	A	249	TYR	0	0.060	0.012	14.890	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	250	PHE	0	0.011	-0.001	11.505	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	251	ALA	0	0.023	0.013	13.074	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	252	ASP	-1	-0.846	-0.882	14.475	0.029	0.029	0.000	0.000	0.000	0.000
50	A	253	ALA	0	0.033	0.021	16.345	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	254	LEU	0	0.001	-0.004	13.288	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	255	SER	0	-0.027	-0.040	16.838	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	256	ARG	1	0.859	0.918	19.566	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	257	ARG	1	0.818	0.899	18.402	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	258	LEU	0	-0.019	-0.019	18.003	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	259	ALA	0	-0.049	-0.018	21.979	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	260	CYS	0	-0.086	-0.035	24.662	0.005	0.005	0.000	0.000	0.000	0.000
58	A	261	GLY	0	-0.010	0.008	24.872	0.003	0.003	0.000	0.000	0.000	0.000
59	A	275	ALA	0	0.076	0.037	30.026	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	276	SER	0	-0.060	-0.050	30.883	0.007	0.007	0.000	0.000	0.000	0.000
61	A	277	ASP	-1	-0.892	-0.945	32.699	0.102	0.102	0.000	0.000	0.000	0.000
62	A	278	GLU	-1	-0.758	-0.885	28.588	0.123	0.123	0.000	0.000	0.000	0.000
63	A	279	LEU	0	0.024	0.016	26.320	0.014	0.014	0.000	0.000	0.000	0.000
64	A	280	THR	0	-0.019	-0.008	28.766	0.015	0.015	0.000	0.000	0.000	0.000
65	A	281	LEU	0	0.033	0.015	30.070	0.007	0.007	0.000	0.000	0.000	0.000
66	A	282	CYS	0	-0.069	-0.014	25.179	0.011	0.011	0.000	0.000	0.000	0.000
67	A	283	TYR	0	0.023	0.000	26.019	0.016	0.016	0.000	0.000	0.000	0.000
68	A	284	LYS	1	0.795	0.881	27.715	-0.137	-0.137	0.000	0.000	0.000	0.000
69	A	285	THR	0	-0.002	-0.017	24.555	0.001	0.001	0.000	0.000	0.000	0.000
70	A	286	LEU	0	-0.017	-0.013	20.576	0.011	0.011	0.000	0.000	0.000	0.000
71	A	287	ASN	0	-0.065	-0.048	23.559	0.032	0.032	0.000	0.000	0.000	0.000
72	A	288	ASP	-1	-0.821	-0.871	26.216	0.150	0.150	0.000	0.000	0.000	0.000
73	A	289	ALA	0	-0.018	0.000	22.119	0.001	0.001	0.000	0.000	0.000	0.000
74	A	290	CYS	0	-0.040	-0.020	20.057	0.035	0.035	0.000	0.000	0.000	0.000
75	A	291	PRO	0	0.018	0.024	21.445	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	292	TYR	0	0.005	-0.016	16.992	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	293	SER	0	0.023	0.009	23.631	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	294	LYS	1	0.965	0.988	27.176	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	295	PHE	0	0.049	0.006	24.104	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	296	ALA	0	0.031	0.027	26.383	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	297	HIS	0	0.011	-0.003	28.201	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	298	LEU	0	-0.046	-0.015	30.865	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	299	THR	0	0.028	0.008	28.789	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	300	ALA	0	0.003	0.002	31.343	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	301	ASN	0	-0.012	-0.030	33.240	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	302	GLN	0	-0.037	-0.015	34.614	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	303	ALA	0	0.034	0.012	34.823	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	304	ILE	0	-0.026	-0.020	36.757	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	305	LEU	0	-0.010	0.011	39.282	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	306	GLU	-1	-0.777	-0.853	38.721	0.121	0.121	0.000	0.000	0.000	0.000
91	A	307	ALA	0	-0.054	-0.013	40.479	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	308	THR	0	-0.061	-0.063	42.379	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	309	GLY	0	0.032	0.023	44.947	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	310	ALA	0	-0.032	-0.024	46.801	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	311	ALA	0	-0.004	0.014	48.945	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	312	THR	0	0.009	0.008	50.415	0.002	0.002	0.000	0.000	0.000	0.000
97	A	313	LYS	1	0.819	0.910	51.816	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	314	ILE	0	0.025	0.007	45.142	0.001	0.001	0.000	0.000	0.000	0.000
99	A	315	HIS	0	-0.061	-0.020	46.014	0.000	0.000	0.000	0.000	0.000	0.000
100	A	316	ILE	0	0.007	0.012	40.314	0.002	0.002	0.000	0.000	0.000	0.000
101	A	317	VAL	0	0.019	0.006	40.855	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	318	ASP	-1	-0.769	-0.890	36.448	0.131	0.131	0.000	0.000	0.000	0.000
103	A	319	PHE	0	-0.010	-0.008	35.793	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	320	GLY	0	0.041	0.002	33.572	0.009	0.009	0.000	0.000	0.000	0.000
105	A	321	ILE	0	-0.021	0.023	33.778	0.007	0.007	0.000	0.000	0.000	0.000
106	A	322	VAL	0	0.026	0.009	31.403	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	323	GLN	0	-0.008	-0.031	34.861	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	324	GLY	0	0.038	0.013	36.536	0.005	0.005	0.000	0.000	0.000	0.000
109	A	325	ILE	0	-0.014	0.001	33.513	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	326	GLN	0	0.024	0.023	34.233	0.003	0.003	0.000	0.000	0.000	0.000
111	A	327	TRP	0	0.009	-0.011	36.029	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	328	ALA	0	0.006	0.012	39.422	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	329	ALA	0	-0.010	-0.007	36.830	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	330	LEU	0	0.018	0.011	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	331	LEU	0	-0.013	-0.004	40.367	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	332	GLN	0	0.012	0.002	41.565	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	333	ALA	0	0.009	0.012	40.397	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	334	LEU	0	0.021	-0.002	42.556	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	335	ALA	0	-0.048	-0.032	45.358	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	336	THR	0	-0.094	-0.060	44.820	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	337	ARG	1	0.828	0.936	45.274	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	338	PRO	0	0.005	-0.010	45.187	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	339	GLU	-1	-0.884	-0.945	46.597	0.083	0.083	0.000	0.000	0.000	0.000
124	A	340	GLY	0	-0.003	0.016	50.315	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	341	LYS	1	0.804	0.910	50.037	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	342	PRO	0	-0.007	-0.001	48.073	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	343	THR	0	-0.042	-0.022	51.376	0.000	0.000	0.000	0.000	0.000	0.000
128	A	344	ARG	1	0.805	0.878	52.000	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	345	ILE	0	-0.016	-0.003	45.884	0.002	0.002	0.000	0.000	0.000	0.000
130	A	346	ARG	1	0.783	0.880	47.854	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	347	ILE	0	-0.003	-0.004	42.262	0.004	0.004	0.000	0.000	0.000	0.000
132	A	348	THR	0	0.019	0.007	44.305	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	349	GLY	0	-0.022	-0.009	40.927	0.005	0.005	0.000	0.000	0.000	0.000
134	A	350	VAL	0	-0.001	-0.002	38.114	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	351	PRO	0	-0.011	-0.007	37.740	0.006	0.006	0.000	0.000	0.000	0.000
136	A	352	SER	0	0.036	0.021	31.490	0.002	0.002	0.000	0.000	0.000	0.000
137	A	353	PRO	0	-0.010	-0.013	31.197	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	354	LEU	0	0.014	0.018	27.830	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	355	LEU	0	-0.051	-0.017	31.876	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	356	GLY	0	0.029	0.017	34.694	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	357	PRO	0	-0.003	-0.008	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	358	GLN	0	-0.027	-0.011	39.287	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	359	PRO	0	0.055	0.037	38.898	0.000	0.000	0.000	0.000	0.000	0.000
144	A	360	ALA	0	0.005	-0.005	40.560	0.001	0.001	0.000	0.000	0.000	0.000
145	A	361	ALA	0	0.050	0.022	43.419	0.000	0.000	0.000	0.000	0.000	0.000
146	A	362	SER	0	0.038	0.020	38.236	0.000	0.000	0.000	0.000	0.000	0.000
147	A	363	LEU	0	0.029	0.011	40.229	0.002	0.002	0.000	0.000	0.000	0.000
148	A	364	ALA	0	0.014	0.011	42.797	0.000	0.000	0.000	0.000	0.000	0.000
149	A	365	ALA	0	0.018	0.018	42.982	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	366	THR	0	-0.038	-0.025	40.423	0.002	0.002	0.000	0.000	0.000	0.000
151	A	367	ASN	0	0.009	0.011	42.847	0.000	0.000	0.000	0.000	0.000	0.000
152	A	368	THR	0	-0.004	-0.009	46.070	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	369	ARG	1	0.977	0.988	39.765	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	370	LEU	0	-0.038	-0.010	41.512	0.001	0.001	0.000	0.000	0.000	0.000
155	A	371	ARG	1	0.906	0.957	45.393	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	372	ASP	-1	-0.854	-0.922	48.424	0.061	0.061	0.000	0.000	0.000	0.000
157	A	373	PHE	0	-0.053	-0.032	43.588	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	374	ALA	0	0.042	0.019	47.279	0.000	0.000	0.000	0.000	0.000	0.000
159	A	375	LYS	1	0.850	0.910	49.278	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	376	LEU	0	-0.046	-0.017	48.157	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	377	LEU	0	0.006	0.026	45.644	0.000	0.000	0.000	0.000	0.000	0.000
162	A	378	GLY	0	-0.013	0.009	50.347	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	379	VAL	0	-0.044	-0.026	49.271	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	380	ASP	-1	-0.866	-0.930	52.778	0.058	0.058	0.000	0.000	0.000	0.000
165	A	381	PHE	0	0.012	-0.018	45.427	0.003	0.003	0.000	0.000	0.000	0.000
166	A	382	GLU	-1	-0.926	-0.958	49.832	0.058	0.058	0.000	0.000	0.000	0.000
167	A	383	PHE	0	0.015	-0.008	42.022	0.004	0.004	0.000	0.000	0.000	0.000
168	A	384	VAL	0	0.021	0.011	46.642	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	385	PRO	0	-0.018	0.002	44.142	0.004	0.004	0.000	0.000	0.000	0.000
170	A	386	LEU	0	0.000	-0.007	43.530	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	387	LEU	0	-0.016	-0.029	42.679	0.003	0.003	0.000	0.000	0.000	0.000
172	A	388	ARG	1	0.778	0.875	43.284	-0.059	-0.059	0.000	0.000	0.000	0.000
173	A	389	PRO	0	0.040	0.025	40.378	0.005	0.005	0.000	0.000	0.000	0.000
174	A	390	VAL	0	0.055	0.018	37.388	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	391	HIS	0	-0.013	-0.012	39.459	0.003	0.003	0.000	0.000	0.000	0.000
176	A	392	GLU	-1	-0.865	-0.943	41.014	0.054	0.054	0.000	0.000	0.000	0.000
177	A	393	LEU	0	-0.065	-0.004	41.680	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	394	ASN	0	0.007	-0.002	44.659	0.001	0.001	0.000	0.000	0.000	0.000
179	A	395	LYS	1	0.949	0.962	46.991	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	396	SER	0	0.017	0.003	48.141	0.001	0.001	0.000	0.000	0.000	0.000
181	A	397	ASP	-1	-0.787	-0.866	47.246	0.058	0.058	0.000	0.000	0.000	0.000
182	A	398	PHE	0	0.004	-0.013	42.600	0.001	0.001	0.000	0.000	0.000	0.000
183	A	399	LEU	0	-0.029	-0.007	47.935	0.001	0.001	0.000	0.000	0.000	0.000
184	A	400	VAL	0	-0.021	0.001	47.517	0.000	0.000	0.000	0.000	0.000	0.000
185	A	401	GLU	-1	-0.798	-0.885	50.751	0.054	0.054	0.000	0.000	0.000	0.000
186	A	402	PRO	0	-0.043	-0.032	52.708	0.002	0.002	0.000	0.000	0.000	0.000
187	A	403	ASP	-1	-0.824	-0.897	54.770	0.056	0.056	0.000	0.000	0.000	0.000
188	A	404	GLU	-1	-0.740	-0.830	50.014	0.067	0.067	0.000	0.000	0.000	0.000
189	A	405	ALA	0	0.013	0.001	46.799	0.001	0.001	0.000	0.000	0.000	0.000
190	A	406	VAL	0	0.000	0.003	44.130	0.003	0.003	0.000	0.000	0.000	0.000
191	A	407	ALA	0	-0.003	0.000	40.702	0.002	0.002	0.000	0.000	0.000	0.000
192	A	408	VAL	0	-0.036	-0.016	38.052	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	409	ASN	0	-0.010	-0.006	34.254	0.010	0.010	0.000	0.000	0.000	0.000
194	A	410	PHE	0	0.011	0.006	31.963	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	411	MET	0	0.008	0.003	27.801	0.017	0.017	0.000	0.000	0.000	0.000
196	A	412	LEU	0	-0.029	-0.007	24.492	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	413	GLN	0	-0.025	-0.013	27.621	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	414	LEU	0	-0.001	0.003	29.205	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	415	TYR	0	-0.018	-0.012	24.541	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	416	HIS	1	0.785	0.879	26.655	-0.163	-0.163	0.000	0.000	0.000	0.000
201	A	417	LEU	0	-0.041	-0.014	28.852	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	418	LEU	0	-0.044	-0.003	24.800	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	419	GLY	0	0.051	0.015	28.512	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	420	ASP	-1	-0.795	-0.884	27.745	0.067	0.067	0.000	0.000	0.000	0.000
205	A	421	SER	0	-0.054	-0.041	29.791	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	422	ASP	-1	-0.790	-0.879	30.789	0.100	0.100	0.000	0.000	0.000	0.000
207	A	423	GLU	-1	-0.914	-0.927	32.884	0.065	0.065	0.000	0.000	0.000	0.000
208	A	424	LEU	0	0.024	0.017	33.510	0.000	0.000	0.000	0.000	0.000	0.000
209	A	425	VAL	0	0.051	0.028	30.784	0.000	0.000	0.000	0.000	0.000	0.000
210	A	426	ARG	1	0.832	0.895	33.596	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	427	ARG	1	0.833	0.917	36.196	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	428	VAL	0	0.008	0.004	35.032	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	429	LEU	0	0.046	0.024	32.811	0.000	0.000	0.000	0.000	0.000	0.000
214	A	430	ARG	1	0.959	0.973	37.328	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	431	LEU	0	-0.038	0.003	40.760	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	432	ALA	0	0.053	0.031	38.904	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	433	LYS	1	0.872	0.919	40.620	-0.090	-0.090	0.000	0.000	0.000	0.000
218	A	434	SER	0	-0.064	-0.048	42.207	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	435	LEU	0	-0.029	-0.024	43.226	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	436	SER	0	-0.080	-0.027	45.580	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	437	PRO	0	-0.022	0.013	41.663	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	438	ALA	0	0.035	0.019	43.214	0.001	0.001	0.000	0.000	0.000	0.000
223	A	439	VAL	0	-0.033	-0.022	37.337	0.003	0.003	0.000	0.000	0.000	0.000
224	A	440	VAL	0	-0.002	-0.003	35.503	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	441	THR	0	0.009	-0.006	33.436	0.003	0.003	0.000	0.000	0.000	0.000
226	A	442	LEU	0	-0.020	-0.010	28.847	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	443	GLY	0	0.011	0.002	27.566	0.010	0.010	0.000	0.000	0.000	0.000
228	A	444	GLU	-1	-0.761	-0.912	24.668	0.205	0.205	0.000	0.000	0.000	0.000
229	A	445	TYR	0	0.020	0.010	20.090	0.016	0.016	0.000	0.000	0.000	0.000
230	A	446	GLU	-1	-0.787	-0.824	17.922	0.329	0.329	0.000	0.000	0.000	0.000
231	A	447	VAL	0	-0.012	-0.021	14.735	0.079	0.079	0.000	0.000	0.000	0.000
232	A	448	SER	0	-0.049	-0.017	17.260	-0.046	-0.046	0.000	0.000	0.000	0.000
233	A	449	LEU	0	-0.032	-0.034	15.154	0.004	0.004	0.000	0.000	0.000	0.000
234	A	450	ASN	0	-0.002	0.006	18.969	-0.030	-0.030	0.000	0.000	0.000	0.000
235	A	451	ARG	1	0.859	0.889	22.550	-0.104	-0.104	0.000	0.000	0.000	0.000
236	A	452	ALA	0	0.004	0.025	17.833	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	453	GLY	0	0.088	0.041	18.950	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	454	PHE	0	-0.001	-0.002	15.774	0.015	0.015	0.000	0.000	0.000	0.000
239	A	455	VAL	0	0.047	0.015	12.224	0.019	0.019	0.000	0.000	0.000	0.000
240	A	456	ASP	-1	-0.886	-0.944	12.361	0.002	0.002	0.000	0.000	0.000	0.000
241	A	457	ARG	1	0.763	0.865	13.286	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	458	PHE	0	0.020	0.010	9.170	0.074	0.074	0.000	0.000	0.000	0.000
243	A	459	ALA	0	-0.004	-0.006	8.604	0.102	0.102	0.000	0.000	0.000	0.000
244	A	460	ASN	0	-0.035	-0.022	9.341	0.280	0.280	0.000	0.000	0.000	0.000
245	A	461	ALA	0	0.020	0.003	11.995	0.138	0.138	0.000	0.000	0.000	0.000
246	A	462	LEU	0	-0.007	0.005	5.588	0.095	0.095	0.000	0.000	0.000	0.000
247	A	463	SER	0	-0.016	-0.003	7.895	0.265	0.265	0.000	0.000	0.000	0.000
248	A	464	TYR	0	-0.008	-0.007	8.801	0.113	0.113	0.000	0.000	0.000	0.000
249	A	465	TYR	0	0.047	-0.001	12.053	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	466	ARG	1	0.754	0.836	5.298	-2.599	-2.599	0.000	0.000	0.000	0.000
251	A	467	SER	0	0.005	-0.002	9.474	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	468	LEU	0	-0.029	0.005	11.191	-0.133	-0.133	0.000	0.000	0.000	0.000
253	A	469	PHE	0	0.015	-0.010	12.041	-0.094	-0.094	0.000	0.000	0.000	0.000
254	A	470	GLU	-1	-0.796	-0.862	7.608	1.604	1.604	0.000	0.000	0.000	0.000
255	A	471	SER	0	0.011	0.011	12.428	-0.095	-0.095	0.000	0.000	0.000	0.000
256	A	472	LEU	0	-0.020	-0.013	15.594	-0.074	-0.074	0.000	0.000	0.000	0.000
257	A	473	ASP	-1	-0.786	-0.857	14.312	0.274	0.274	0.000	0.000	0.000	0.000
258	A	474	VAL	0	-0.043	-0.020	14.686	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	475	ALA	0	-0.050	-0.017	17.415	-0.034	-0.034	0.000	0.000	0.000	0.000
260	A	476	MET	0	-0.050	-0.016	19.901	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	477	THR	0	0.007	-0.016	19.926	0.024	0.024	0.000	0.000	0.000	0.000
262	A	478	ARG	1	0.805	0.877	12.938	-0.225	-0.225	0.000	0.000	0.000	0.000
263	A	479	ASP	-1	-0.821	-0.889	19.895	0.117	0.117	0.000	0.000	0.000	0.000
264	A	480	SER	0	-0.012	0.014	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	481	PRO	0	0.051	0.019	23.654	0.015	0.015	0.000	0.000	0.000	0.000
266	A	482	GLU	-1	-0.813	-0.907	25.597	0.131	0.131	0.000	0.000	0.000	0.000
267	A	483	ARG	1	0.789	0.875	15.515	-0.310	-0.310	0.000	0.000	0.000	0.000
268	A	484	VAL	0	0.036	0.021	21.001	0.023	0.023	0.000	0.000	0.000	0.000
269	A	485	ARG	1	0.774	0.886	22.187	-0.124	-0.124	0.000	0.000	0.000	0.000
270	A	486	VAL	0	0.023	-0.001	20.611	0.000	0.000	0.000	0.000	0.000	0.000
271	A	487	GLU	-1	-0.787	-0.883	16.786	0.348	0.348	0.000	0.000	0.000	0.000
272	A	488	ARG	1	0.921	0.985	18.788	-0.101	-0.101	0.000	0.000	0.000	0.000
273	A	489	TRP	0	-0.010	-0.037	21.312	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	490	MET	0	-0.044	-0.009	22.292	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	491	PHE	0	-0.030	-0.014	16.883	0.020	0.020	0.000	0.000	0.000	0.000
276	A	492	GLY	0	0.069	0.026	17.948	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	493	GLU	-1	-0.869	-0.927	18.936	0.113	0.113	0.000	0.000	0.000	0.000
278	A	494	ARG	1	0.844	0.922	19.504	-0.277	-0.277	0.000	0.000	0.000	0.000
279	A	495	ILE	0	-0.014	0.007	14.559	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	496	GLN	0	-0.015	-0.026	17.440	-0.040	-0.040	0.000	0.000	0.000	0.000
281	A	497	ARG	1	0.859	0.936	20.293	-0.157	-0.157	0.000	0.000	0.000	0.000
282	A	498	ALA	0	0.003	0.009	17.469	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	499	VAL	0	-0.051	-0.033	13.909	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	500	GLY	0	0.075	0.045	17.158	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	501	PRO	0	-0.030	-0.026	19.842	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	502	GLU	-1	-0.843	-0.904	23.073	0.085	0.085	0.000	0.000	0.000	0.000
287	A	503	GLU	-1	-0.771	-0.876	21.195	0.050	0.050	0.000	0.000	0.000	0.000
288	A	504	GLY	0	0.030	0.035	25.050	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	505	ALA	0	-0.014	-0.028	27.688	0.010	0.010	0.000	0.000	0.000	0.000
290	A	506	ASP	-1	-0.928	-0.948	28.825	0.047	0.047	0.000	0.000	0.000	0.000
291	A	507	ARG	1	0.759	0.904	21.544	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	508	THR	0	0.032	0.011	25.833	0.010	0.010	0.000	0.000	0.000	0.000
293	A	509	GLU	-1	-0.882	-0.939	23.702	0.170	0.170	0.000	0.000	0.000	0.000
294	A	510	ARG	1	0.781	0.895	22.281	-0.075	-0.075	0.000	0.000	0.000	0.000
295	A	511	MET	0	-0.006	-0.010	19.888	0.023	0.023	0.000	0.000	0.000	0.000
296	A	512	ALA	0	0.036	0.021	21.565	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	513	GLY	0	0.051	0.039	20.629	0.023	0.023	0.000	0.000	0.000	0.000
298	A	514	SER	0	-0.013	-0.046	21.235	-0.035	-0.035	0.000	0.000	0.000	0.000
299	A	515	SER	0	0.050	0.019	22.941	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	516	GLU	-1	-0.839	-0.897	22.459	0.160	0.160	0.000	0.000	0.000	0.000
301	A	517	TRP	0	0.036	-0.006	23.830	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	518	GLN	0	-0.043	-0.033	27.228	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	519	THR	0	-0.034	-0.015	27.839	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	520	LEU	0	-0.014	-0.011	28.321	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	521	MET	0	-0.001	0.012	31.323	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	522	GLU	-1	-0.809	-0.902	32.648	0.122	0.122	0.000	0.000	0.000	0.000
307	A	523	TRP	0	0.000	0.012	31.965	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	524	CYS	0	-0.121	-0.063	35.056	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	525	GLY	0	-0.001	0.007	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	526	PHE	0	-0.089	-0.041	35.936	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	527	GLU	-1	-0.825	-0.904	36.432	0.100	0.100	0.000	0.000	0.000	0.000
312	A	528	PRO	0	0.039	-0.003	32.394	0.002	0.002	0.000	0.000	0.000	0.000
313	A	529	VAL	0	-0.062	-0.025	34.409	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	530	PRO	0	-0.011	-0.012	33.452	0.009	0.009	0.000	0.000	0.000	0.000
315	A	531	LEU	0	-0.007	0.001	29.452	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	532	SER	0	-0.014	-0.033	33.468	0.001	0.001	0.000	0.000	0.000	0.000
317	A	533	ASN	0	0.001	-0.008	33.735	0.013	0.013	0.000	0.000	0.000	0.000
318	A	534	TYR	0	-0.015	-0.006	34.534	0.003	0.003	0.000	0.000	0.000	0.000
319	A	535	ALA	0	0.007	0.011	30.978	0.004	0.004	0.000	0.000	0.000	0.000
320	A	536	ARG	1	0.795	0.883	23.680	-0.265	-0.265	0.000	0.000	0.000	0.000
321	A	537	SER	0	0.030	0.010	29.031	0.009	0.009	0.000	0.000	0.000	0.000
322	A	538	GLN	0	-0.006	-0.008	31.360	0.006	0.006	0.000	0.000	0.000	0.000
323	A	539	ALA	0	0.006	0.003	26.424	0.002	0.002	0.000	0.000	0.000	0.000
324	A	540	ASP	-1	-0.829	-0.935	25.529	0.269	0.269	0.000	0.000	0.000	0.000
325	A	541	LEU	0	-0.045	-0.019	27.387	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	542	LEU	0	-0.087	-0.036	26.736	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	543	LEU	0	-0.009	-0.022	22.029	0.007	0.007	0.000	0.000	0.000	0.000
328	A	544	TRP	0	-0.019	0.012	25.245	0.006	0.006	0.000	0.000	0.000	0.000
329	A	545	ASN	0	-0.016	-0.016	27.681	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	546	TYR	0	-0.046	-0.012	21.934	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	547	ASP	-1	-0.775	-0.877	22.892	0.230	0.230	0.000	0.000	0.000	0.000
332	A	548	SER	0	0.017	-0.004	20.249	0.026	0.026	0.000	0.000	0.000	0.000
333	A	549	LYS	1	0.853	0.930	17.732	-0.196	-0.196	0.000	0.000	0.000	0.000
334	A	550	TYR	0	0.018	0.018	16.430	0.055	0.055	0.000	0.000	0.000	0.000
335	A	551	LYS	1	0.832	0.909	12.811	-0.468	-0.468	0.000	0.000	0.000	0.000
336	A	552	TYR	0	0.029	0.012	15.598	0.055	0.055	0.000	0.000	0.000	0.000
337	A	553	SER	0	-0.048	-0.023	17.611	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	554	LEU	0	0.027	0.022	19.770	0.026	0.026	0.000	0.000	0.000	0.000
339	A	555	VAL	0	-0.031	-0.012	18.153	0.006	0.006	0.000	0.000	0.000	0.000
340	A	556	GLU	-1	-0.770	-0.876	21.638	0.249	0.249	0.000	0.000	0.000	0.000
341	A	557	LEU	0	-0.034	-0.022	19.454	0.027	0.027	0.000	0.000	0.000	0.000
342	A	558	PRO	0	-0.007	0.026	23.017	-0.021	-0.021	0.000	0.000	0.000	0.000
343	A	559	PRO	0	-0.011	-0.019	26.058	0.005	0.005	0.000	0.000	0.000	0.000
344	A	560	ALA	0	0.009	-0.015	28.823	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	561	PHE	0	-0.029	-0.006	25.315	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	562	LEU	0	0.014	0.014	25.074	0.008	0.008	0.000	0.000	0.000	0.000
347	A	563	SER	0	-0.024	-0.033	20.583	0.011	0.011	0.000	0.000	0.000	0.000
348	A	564	LEU	0	0.012	0.022	19.829	0.006	0.006	0.000	0.000	0.000	0.000
349	A	565	ALA	0	0.013	-0.003	16.132	0.025	0.025	0.000	0.000	0.000	0.000
350	A	566	TRP	0	0.031	0.000	10.858	-0.180	-0.180	0.000	0.000	0.000	0.000
351	A	567	GLU	-1	-0.866	-0.928	7.836	2.034	2.034	0.000	0.000	0.000	0.000
352	A	568	LYS	1	0.911	0.952	11.832	-0.461	-0.461	0.000	0.000	0.000	0.000
353	A	569	ARG	1	0.875	0.942	11.108	-0.912	-0.912	0.000	0.000	0.000	0.000
354	A	570	PRO	0	0.002	-0.004	13.214	-0.046	-0.046	0.000	0.000	0.000	0.000
355	A	571	LEU	0	-0.019	0.002	13.515	0.060	0.060	0.000	0.000	0.000	0.000
356	A	572	LEU	0	-0.013	-0.003	17.448	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	573	THR	0	-0.018	-0.020	21.280	0.012	0.012	0.000	0.000	0.000	0.000
358	A	574	VAL	0	0.003	0.002	23.531	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	575	SER	0	0.009	0.014	27.327	0.001	0.001	0.000	0.000	0.000	0.000
360	A	576	ALA	0	0.033	0.012	30.111	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	577	TRP	0	0.038	0.019	29.682	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	578	ARG	1	0.867	0.953	35.968	-0.107	-0.107	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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