FMO DATABASE

FMODB ID: 52ZYZ

Calculation Name: 3SUZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SUZ

Chain ID: A

ChEMBL ID:

UniProt ID: O35431

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3792745.394355
FMO2-HF: Nuclear repulsion	3678462.403928
FMO2-HF: Total energy	-114282.990427
FMO2-MP2: Total energy	-114608.917722

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:363:GLY)

Summations of interaction energy for fragment #1(A:363:GLY)

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.
-13.079	-8.947	4.595	-4.308	-4.421	-0.043

Interaction energy analysis for fragmet #1(A:363:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / 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	365	GLU	-1	-0.915	-0.952	3.788	-1.569	0.005	-0.019	-0.685	-0.870	0.000
4	A	366	ASP	-1	-0.761	-0.895	2.309	-12.879	-10.548	4.194	-3.401	-3.124	-0.043
5	A	367	LEU	0	-0.067	-0.026	2.733	0.748	1.018	0.422	-0.206	-0.487	0.000
6	A	368	ILE	0	-0.029	-0.004	5.790	0.567	0.567	0.000	0.000	0.000	0.000
7	A	369	ASP	-1	-0.949	-0.958	8.532	-0.535	-0.535	0.000	0.000	0.000	0.000
8	A	370	GLY	0	-0.040	-0.036	8.209	0.215	0.215	0.000	0.000	0.000	0.000
9	A	371	ILE	0	-0.030	-0.007	5.240	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	372	ILE	0	-0.005	-0.015	8.797	0.095	0.095	0.000	0.000	0.000	0.000
11	A	373	PHE	0	0.015	0.020	8.415	0.014	0.014	0.000	0.000	0.000	0.000
12	A	374	ALA	0	0.073	0.046	13.221	0.002	0.002	0.000	0.000	0.000	0.000
13	A	375	ALA	0	-0.013	-0.021	16.880	0.019	0.019	0.000	0.000	0.000	0.000
14	A	376	ASN	0	0.036	0.020	19.191	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	377	TYR	0	-0.016	-0.033	22.838	0.008	0.008	0.000	0.000	0.000	0.000
16	A	378	LEU	0	-0.030	-0.017	23.968	0.008	0.008	0.000	0.000	0.000	0.000
17	A	379	GLY	0	0.031	0.020	26.158	0.007	0.007	0.000	0.000	0.000	0.000
18	A	380	SER	0	0.013	-0.002	25.864	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	381	THR	0	-0.070	-0.025	28.098	0.007	0.007	0.000	0.000	0.000	0.000
20	A	382	GLN	0	0.029	0.043	29.610	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	383	LEU	0	-0.019	-0.005	28.758	0.005	0.005	0.000	0.000	0.000	0.000
22	A	384	LEU	0	0.010	0.004	33.009	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	385	SER	0	0.028	-0.010	31.495	0.002	0.002	0.000	0.000	0.000	0.000
24	A	386	GLU	-1	-0.814	-0.897	32.967	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	387	ARG	1	0.873	0.914	32.651	0.037	0.037	0.000	0.000	0.000	0.000
26	A	388	ASN	0	0.039	0.002	28.013	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	389	PRO	0	-0.034	0.006	29.072	0.004	0.004	0.000	0.000	0.000	0.000
28	A	390	SER	0	0.077	0.043	28.203	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	391	LYS	1	1.050	1.015	19.462	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	392	ASN	0	0.006	-0.003	25.252	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	393	ILE	0	0.045	0.019	27.378	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	394	ARG	1	0.862	0.917	24.749	0.045	0.045	0.000	0.000	0.000	0.000
33	A	395	MET	0	0.018	0.016	24.480	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	396	MET	0	-0.021	-0.003	26.048	0.000	0.000	0.000	0.000	0.000	0.000
35	A	397	GLN	0	0.070	0.036	28.189	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	398	ALA	0	0.043	0.026	24.470	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	399	GLN	0	0.008	0.011	26.524	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	400	GLU	-1	-0.940	-0.970	28.411	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	401	ALA	0	-0.033	-0.026	27.796	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	402	VAL	0	0.064	0.018	25.365	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	403	SER	0	-0.051	-0.015	28.495	0.002	0.002	0.000	0.000	0.000	0.000
42	A	404	ARG	1	0.905	0.946	32.004	0.042	0.042	0.000	0.000	0.000	0.000
43	A	405	VAL	0	0.060	0.030	28.312	0.001	0.001	0.000	0.000	0.000	0.000
44	A	406	LYS	1	0.914	0.959	26.840	0.026	0.026	0.000	0.000	0.000	0.000
45	A	407	ARG	1	0.892	0.940	31.682	0.019	0.019	0.000	0.000	0.000	0.000
46	A	408	MET	0	-0.022	-0.007	34.011	0.000	0.000	0.000	0.000	0.000	0.000
47	A	409	GLN	0	0.025	-0.001	30.175	0.004	0.004	0.000	0.000	0.000	0.000
48	A	410	LYS	1	0.904	0.949	33.703	0.018	0.018	0.000	0.000	0.000	0.000
49	A	411	ALA	0	0.016	0.019	36.311	0.001	0.001	0.000	0.000	0.000	0.000
50	A	412	ALA	0	-0.012	-0.020	35.288	0.000	0.000	0.000	0.000	0.000	0.000
51	A	413	LYS	1	0.980	0.988	33.268	0.029	0.029	0.000	0.000	0.000	0.000
52	A	414	ILE	0	-0.030	-0.003	37.296	0.001	0.001	0.000	0.000	0.000	0.000
53	A	415	LYS	1	0.920	0.945	39.142	0.039	0.039	0.000	0.000	0.000	0.000
54	A	416	LYS	1	0.830	0.923	35.400	0.044	0.044	0.000	0.000	0.000	0.000
55	A	417	LYS	1	0.931	0.968	40.015	0.024	0.024	0.000	0.000	0.000	0.000
56	A	418	ALA	0	-0.046	-0.014	41.892	0.001	0.001	0.000	0.000	0.000	0.000
57	A	419	ASN	0	-0.014	-0.049	41.101	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	420	SER	0	-0.032	-0.002	44.488	0.001	0.001	0.000	0.000	0.000	0.000
59	A	421	GLU	-1	-0.930	-0.967	44.387	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	422	GLY	0	-0.010	0.006	40.973	0.000	0.000	0.000	0.000	0.000	0.000
61	A	423	ASP	-1	-0.763	-0.852	38.516	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	424	ALA	0	-0.008	0.008	34.945	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	425	GLN	0	0.003	-0.018	29.006	0.000	0.000	0.000	0.000	0.000	0.000
64	A	426	THR	0	-0.046	-0.043	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	427	LEU	0	-0.052	0.007	26.796	0.000	0.000	0.000	0.000	0.000	0.000
66	A	428	THR	0	0.001	-0.006	26.047	0.000	0.000	0.000	0.000	0.000	0.000
67	A	429	GLU	-1	-0.877	-0.921	23.038	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	430	VAL	0	-0.098	-0.065	19.727	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	431	ASP	-1	-0.787	-0.878	16.826	-0.240	-0.240	0.000	0.000	0.000	0.000
70	A	432	LEU	0	-0.070	-0.049	14.358	0.008	0.008	0.000	0.000	0.000	0.000
71	A	433	PHE	0	0.023	0.007	12.584	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	434	ILE	0	-0.029	-0.022	8.952	0.075	0.075	0.000	0.000	0.000	0.000
73	A	435	SER	0	0.074	0.038	8.982	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	436	THR	0	0.008	-0.009	8.339	0.136	0.136	0.000	0.000	0.000	0.000
75	A	437	GLN	0	0.011	0.009	10.693	0.110	0.110	0.000	0.000	0.000	0.000
76	A	438	ARG	1	0.759	0.847	13.379	0.398	0.398	0.000	0.000	0.000	0.000
77	A	439	ILE	0	0.034	0.030	13.223	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	440	LYS	1	0.812	0.904	15.227	0.303	0.303	0.000	0.000	0.000	0.000
79	A	441	VAL	0	0.012	0.018	16.685	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	442	LEU	0	-0.004	-0.008	17.759	0.011	0.011	0.000	0.000	0.000	0.000
81	A	443	ASN	0	0.011	0.010	20.984	0.005	0.005	0.000	0.000	0.000	0.000
82	A	444	ALA	0	0.042	0.033	21.414	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	445	ASP	-1	-0.881	-0.926	22.406	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	446	THR	0	-0.071	-0.060	25.646	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	447	GLN	0	-0.072	-0.051	20.055	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	448	GLU	-1	-0.897	-0.930	23.600	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	449	THR	0	-0.050	-0.031	21.980	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	450	MET	0	-0.055	-0.019	22.955	0.015	0.015	0.000	0.000	0.000	0.000
89	A	451	MET	0	-0.073	-0.040	21.576	0.014	0.014	0.000	0.000	0.000	0.000
90	A	452	ASP	-1	-0.747	-0.847	19.842	-0.281	-0.281	0.000	0.000	0.000	0.000
91	A	453	HIS	0	-0.001	0.004	19.096	0.031	0.031	0.000	0.000	0.000	0.000
92	A	454	ALA	0	0.039	0.024	17.808	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	455	LEU	0	0.056	0.045	12.027	0.050	0.050	0.000	0.000	0.000	0.000
94	A	456	ARG	1	0.948	0.967	16.129	0.193	0.193	0.000	0.000	0.000	0.000
95	A	457	THR	0	-0.093	-0.068	18.868	0.028	0.028	0.000	0.000	0.000	0.000
96	A	458	ILE	0	-0.023	0.007	16.001	0.024	0.024	0.000	0.000	0.000	0.000
97	A	459	SER	0	-0.031	-0.023	19.594	0.008	0.008	0.000	0.000	0.000	0.000
98	A	460	TYR	0	-0.033	-0.044	20.021	0.019	0.019	0.000	0.000	0.000	0.000
99	A	461	ILE	0	0.027	0.042	14.392	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	462	ALA	0	-0.040	-0.023	17.527	0.018	0.018	0.000	0.000	0.000	0.000
101	A	463	ASP	-1	-0.819	-0.893	16.598	0.033	0.033	0.000	0.000	0.000	0.000
102	A	464	ILE	0	-0.060	-0.046	18.646	0.011	0.011	0.000	0.000	0.000	0.000
103	A	465	GLY	0	0.006	0.013	21.376	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	466	ASN	0	0.008	0.005	20.287	0.009	0.009	0.000	0.000	0.000	0.000
105	A	467	ILE	0	-0.048	-0.035	21.390	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	468	VAL	0	0.053	0.051	16.314	0.012	0.012	0.000	0.000	0.000	0.000
107	A	469	VAL	0	-0.046	-0.032	19.366	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	470	LEU	0	0.026	0.023	16.372	0.002	0.002	0.000	0.000	0.000	0.000
109	A	471	MET	0	-0.066	-0.034	20.366	0.010	0.010	0.000	0.000	0.000	0.000
110	A	472	ALA	0	0.059	0.028	21.923	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	473	ARG	1	0.845	0.897	24.120	0.074	0.074	0.000	0.000	0.000	0.000
112	A	474	ARG	1	0.859	0.922	27.333	0.067	0.067	0.000	0.000	0.000	0.000
113	A	475	ARG	1	0.896	0.933	26.315	0.110	0.110	0.000	0.000	0.000	0.000
114	A	476	MET	0	-0.042	-0.029	31.808	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	477	PRO	0	0.016	0.035	35.477	0.002	0.002	0.000	0.000	0.000	0.000
116	A	478	ARG	1	0.916	0.962	39.003	0.035	0.035	0.000	0.000	0.000	0.000
117	A	479	SER	0	0.057	0.017	40.466	0.000	0.000	0.000	0.000	0.000	0.000
118	A	480	ALA	0	-0.013	-0.001	43.336	0.002	0.002	0.000	0.000	0.000	0.000
119	A	494	GLY	0	0.078	0.043	43.706	0.001	0.001	0.000	0.000	0.000	0.000
120	A	495	LYS	1	0.856	0.911	41.305	0.029	0.029	0.000	0.000	0.000	0.000
121	A	496	LYS	1	0.780	0.910	35.122	0.022	0.022	0.000	0.000	0.000	0.000
122	A	497	GLN	0	0.057	0.013	37.962	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	498	TYR	0	0.011	-0.009	33.081	0.000	0.000	0.000	0.000	0.000	0.000
124	A	499	LYS	1	0.950	0.979	32.907	0.050	0.050	0.000	0.000	0.000	0.000
125	A	500	MET	0	-0.013	0.028	25.731	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	501	ILE	0	-0.041	-0.028	25.771	0.007	0.007	0.000	0.000	0.000	0.000
127	A	502	CYS	0	-0.029	-0.022	25.175	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	503	HIS	0	0.044	0.045	21.853	0.015	0.015	0.000	0.000	0.000	0.000
129	A	504	VAL	0	-0.001	-0.005	22.642	0.002	0.002	0.000	0.000	0.000	0.000
130	A	505	PHE	0	0.040	0.018	19.724	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	506	GLU	-1	-0.825	-0.909	21.818	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	507	SER	0	0.015	-0.010	17.087	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	508	GLU	-1	-0.928	-0.955	18.866	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	509	ASP	-1	-0.853	-0.923	13.639	0.006	0.006	0.000	0.000	0.000	0.000
135	A	510	ALA	0	-0.066	-0.044	14.247	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	511	GLN	0	0.003	-0.006	13.544	0.026	0.026	0.000	0.000	0.000	0.000
137	A	512	LEU	0	0.067	0.030	9.808	0.023	0.023	0.000	0.000	0.000	0.000
138	A	513	ILE	0	0.007	0.042	9.847	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	514	ALA	0	0.003	-0.019	11.212	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	515	GLN	0	-0.057	-0.040	8.620	0.035	0.035	0.000	0.000	0.000	0.000
141	A	516	SER	0	0.010	-0.006	6.703	0.026	0.026	0.000	0.000	0.000	0.000
142	A	517	ILE	0	-0.008	-0.006	7.735	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	518	GLY	0	-0.053	-0.026	10.407	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	519	GLN	0	-0.001	-0.023	4.675	-0.307	-0.359	-0.001	-0.008	0.060	0.000
145	A	520	ALA	0	0.043	0.031	7.056	-0.284	-0.284	0.000	0.000	0.000	0.000
146	A	521	PHE	0	-0.052	-0.028	8.462	0.002	0.002	0.000	0.000	0.000	0.000
147	A	522	SER	0	-0.026	-0.031	8.457	0.047	0.047	0.000	0.000	0.000	0.000
148	A	523	VAL	0	0.022	0.028	5.337	0.132	0.141	-0.001	-0.008	0.000	0.000
149	A	524	ALA	0	0.028	0.008	8.700	0.082	0.082	0.000	0.000	0.000	0.000
150	A	525	TYR	0	-0.087	-0.068	11.998	0.077	0.077	0.000	0.000	0.000	0.000
151	A	526	GLN	0	0.004	-0.003	10.210	0.054	0.054	0.000	0.000	0.000	0.000
152	A	527	GLU	-1	-0.773	-0.852	10.799	-0.434	-0.434	0.000	0.000	0.000	0.000
153	A	528	PHE	0	-0.042	-0.011	13.347	0.044	0.044	0.000	0.000	0.000	0.000
154	A	529	LEU	0	-0.007	0.002	15.568	0.022	0.022	0.000	0.000	0.000	0.000
155	A	530	ARG	1	0.860	0.886	13.691	0.335	0.335	0.000	0.000	0.000	0.000
156	A	531	ALA	0	-0.080	-0.034	16.800	0.020	0.020	0.000	0.000	0.000	0.000
157	A	532	ASN	0	-0.100	-0.059	18.593	0.019	0.019	0.000	0.000	0.000	0.000
158	A	533	GLY	0	-0.027	0.009	20.486	0.016	0.016	0.000	0.000	0.000	0.000
159	A	534	ILE	0	-0.057	-0.027	20.467	0.012	0.012	0.000	0.000	0.000	0.000
160	A	535	ASN	0	-0.012	-0.015	19.894	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	536	PRO	0	-0.002	0.002	17.202	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	537	GLU	-1	-0.941	-0.980	19.299	0.069	0.069	0.000	0.000	0.000	0.000
163	A	538	ASP	-1	-0.924	-0.945	22.619	0.002	0.002	0.000	0.000	0.000	0.000
164	A	539	LEU	0	0.001	0.015	20.144	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	540	SER	0	0.078	0.052	19.176	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	541	GLN	0	0.102	0.049	12.658	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	542	LYS	1	0.815	0.887	17.191	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	543	GLU	-1	-0.880	-0.938	19.931	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	544	TYR	0	0.051	0.029	15.602	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	545	SER	0	-0.024	-0.019	18.041	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	546	ASP	-1	-0.843	-0.902	19.823	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	547	ILE	0	0.013	0.030	22.598	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	548	ILE	0	0.035	0.017	18.252	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	549	ASN	0	-0.066	-0.051	21.236	0.002	0.002	0.000	0.000	0.000	0.000
175	A	550	THR	0	-0.024	-0.001	24.269	0.005	0.005	0.000	0.000	0.000	0.000
176	A	551	GLN	0	0.024	0.019	24.140	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	552	GLU	-1	-0.795	-0.871	23.368	-0.124	-0.124	0.000	0.000	0.000	0.000
178	A	553	MET	0	-0.065	-0.040	26.532	0.008	0.008	0.000	0.000	0.000	0.000
179	A	554	TYR	0	0.005	0.011	29.435	0.005	0.005	0.000	0.000	0.000	0.000
180	A	555	ASN	0	-0.016	-0.034	28.565	0.003	0.003	0.000	0.000	0.000	0.000
181	A	556	ASP	-1	-0.837	-0.907	30.106	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	557	ASP	-1	-0.785	-0.865	31.772	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	558	LEU	0	-0.029	-0.006	33.849	0.003	0.003	0.000	0.000	0.000	0.000
184	A	559	ILE	0	0.029	0.009	33.360	0.003	0.003	0.000	0.000	0.000	0.000
185	A	560	HIS	0	-0.063	-0.004	35.636	0.006	0.006	0.000	0.000	0.000	0.000
186	A	561	PHE	0	0.017	-0.010	37.327	0.004	0.004	0.000	0.000	0.000	0.000
187	A	562	SER	0	-0.053	-0.009	38.878	0.002	0.002	0.000	0.000	0.000	0.000
188	A	563	ASN	0	-0.087	-0.046	40.776	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	564	SER	0	-0.049	-0.073	43.950	0.002	0.002	0.000	0.000	0.000	0.000
190	A	565	GLU	-1	-0.810	-0.880	45.668	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	566	ASN	0	-0.009	-0.023	47.583	0.002	0.002	0.000	0.000	0.000	0.000
192	A	567	CYS	0	-0.025	0.035	43.560	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	568	LYS	1	0.880	0.949	45.970	0.034	0.034	0.000	0.000	0.000	0.000
194	A	569	GLU	-1	-0.844	-0.903	43.072	-0.042	-0.042	0.000	0.000	0.000	0.000
195	A	570	LEU	0	-0.037	-0.023	45.803	0.002	0.002	0.000	0.000	0.000	0.000
196	A	571	GLN	0	0.002	-0.017	44.637	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	572	LEU	0	0.003	0.025	46.520	0.001	0.001	0.000	0.000	0.000	0.000
198	A	573	GLU	-1	-0.818	-0.897	47.591	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	574	LYS	1	0.759	0.873	44.223	0.049	0.049	0.000	0.000	0.000	0.000
200	A	575	HIS	0	0.066	0.065	49.044	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	576	LYS	1	0.934	0.951	45.044	0.041	0.041	0.000	0.000	0.000	0.000
202	A	577	GLY	0	0.047	0.046	45.484	0.001	0.001	0.000	0.000	0.000	0.000
203	A	578	GLU	-1	-0.818	-0.897	46.325	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	579	ILE	0	0.000	-0.025	44.325	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	580	LEU	0	-0.011	0.008	45.087	0.002	0.002	0.000	0.000	0.000	0.000
206	A	581	GLY	0	0.035	-0.008	46.855	0.002	0.002	0.000	0.000	0.000	0.000
207	A	582	VAL	0	-0.009	0.016	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	583	VAL	0	-0.061	-0.016	44.424	0.002	0.002	0.000	0.000	0.000	0.000
209	A	584	VAL	0	0.053	0.036	44.530	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	585	VAL	0	0.002	-0.032	39.693	0.000	0.000	0.000	0.000	0.000	0.000
211	A	586	GLU	-1	-0.813	-0.898	39.957	-0.066	-0.066	0.000	0.000	0.000	0.000
212	A	587	SER	0	0.031	0.001	41.239	0.002	0.002	0.000	0.000	0.000	0.000
213	A	588	GLY	0	0.014	0.021	43.132	0.000	0.000	0.000	0.000	0.000	0.000
214	A	589	TRP	0	-0.057	-0.036	44.774	0.002	0.002	0.000	0.000	0.000	0.000
215	A	590	GLY	0	-0.011	0.007	41.706	0.000	0.000	0.000	0.000	0.000	0.000
216	A	591	SER	0	-0.078	-0.036	42.057	0.002	0.002	0.000	0.000	0.000	0.000
217	A	592	ILE	0	-0.004	-0.008	36.684	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	593	LEU	0	0.034	0.023	39.671	0.004	0.004	0.000	0.000	0.000	0.000
219	A	594	PRO	0	-0.015	-0.014	38.180	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	595	THR	0	0.031	0.003	36.135	0.001	0.001	0.000	0.000	0.000	0.000
221	A	596	VAL	0	-0.033	-0.002	37.015	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	597	ILE	0	-0.034	-0.025	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	598	LEU	0	0.024	0.030	42.101	0.003	0.003	0.000	0.000	0.000	0.000
224	A	599	ALA	0	0.013	0.009	45.904	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	600	ASN	0	-0.066	-0.060	48.181	0.001	0.001	0.000	0.000	0.000	0.000
226	A	601	MET	0	0.039	0.029	50.236	0.000	0.000	0.000	0.000	0.000	0.000
227	A	602	MET	0	-0.025	0.019	50.057	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	603	ASN	0	0.061	0.022	52.525	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	604	GLY	0	0.038	0.037	54.384	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	605	GLY	0	0.003	-0.001	52.412	0.001	0.001	0.000	0.000	0.000	0.000
231	A	606	PRO	0	-0.039	-0.048	49.012	0.001	0.001	0.000	0.000	0.000	0.000
232	A	607	ALA	0	-0.019	-0.005	49.763	0.000	0.000	0.000	0.000	0.000	0.000
233	A	608	ALA	0	0.050	0.032	50.729	0.000	0.000	0.000	0.000	0.000	0.000
234	A	609	ARG	1	0.801	0.912	52.127	0.037	0.037	0.000	0.000	0.000	0.000
235	A	610	SER	0	0.026	0.006	52.568	0.001	0.001	0.000	0.000	0.000	0.000
236	A	611	GLY	0	-0.029	-0.010	54.958	0.001	0.001	0.000	0.000	0.000	0.000
237	A	612	LYN	0	-0.060	-0.053	52.336	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	613	LEU	0	0.029	0.028	48.052	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	614	SER	0	-0.050	-0.052	51.394	0.002	0.002	0.000	0.000	0.000	0.000
240	A	615	ILE	0	-0.030	-0.023	51.180	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	616	GLY	0	0.066	0.030	49.758	0.001	0.001	0.000	0.000	0.000	0.000
242	A	617	ASP	-1	-0.796	-0.894	48.314	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	618	GLN	0	0.010	-0.001	43.695	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	619	ILE	0	-0.008	-0.005	41.120	0.002	0.002	0.000	0.000	0.000	0.000
245	A	620	MET	0	0.047	0.024	39.212	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	621	SER	0	0.034	0.002	37.115	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	622	ILE	0	0.001	-0.006	37.164	0.004	0.004	0.000	0.000	0.000	0.000
248	A	623	ASN	0	-0.028	-0.006	36.876	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	624	GLY	0	-0.043	-0.024	34.822	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	625	THR	0	-0.009	0.000	30.824	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	626	SER	0	0.002	-0.016	32.944	0.005	0.005	0.000	0.000	0.000	0.000
252	A	627	LEU	0	0.005	-0.013	33.566	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	628	VAL	0	-0.041	-0.010	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	629	GLY	0	-0.014	0.020	32.329	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	630	LEU	0	-0.028	-0.028	30.098	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	631	PRO	0	0.003	0.017	31.022	0.005	0.005	0.000	0.000	0.000	0.000
257	A	632	LEU	0	0.054	0.022	34.030	0.004	0.004	0.000	0.000	0.000	0.000
258	A	633	ALA	0	-0.002	-0.009	32.302	0.003	0.003	0.000	0.000	0.000	0.000
259	A	634	THR	0	0.048	0.017	29.889	0.001	0.001	0.000	0.000	0.000	0.000
260	A	635	CYS	0	0.026	0.019	33.039	0.003	0.003	0.000	0.000	0.000	0.000
261	A	636	GLN	0	0.041	0.005	36.242	0.001	0.001	0.000	0.000	0.000	0.000
262	A	637	GLY	0	0.013	0.018	35.262	0.003	0.003	0.000	0.000	0.000	0.000
263	A	638	ILE	0	0.024	0.006	33.417	0.002	0.002	0.000	0.000	0.000	0.000
264	A	639	ILE	0	-0.017	0.006	36.719	0.003	0.003	0.000	0.000	0.000	0.000
265	A	640	LYS	1	0.954	0.975	36.478	0.086	0.086	0.000	0.000	0.000	0.000
266	A	641	GLY	0	-0.004	-0.003	37.004	0.001	0.001	0.000	0.000	0.000	0.000
267	A	642	LEU	0	-0.007	-0.016	38.020	0.002	0.002	0.000	0.000	0.000	0.000
268	A	643	LYS	1	0.909	0.970	40.747	0.064	0.064	0.000	0.000	0.000	0.000
269	A	644	ASN	0	0.014	-0.003	41.150	0.005	0.005	0.000	0.000	0.000	0.000
270	A	645	GLN	0	-0.024	0.009	37.897	0.001	0.001	0.000	0.000	0.000	0.000
271	A	646	THR	0	-0.063	-0.074	42.670	0.002	0.002	0.000	0.000	0.000	0.000
272	A	647	GLN	0	-0.010	-0.019	43.847	0.002	0.002	0.000	0.000	0.000	0.000
273	A	648	VAL	0	-0.036	-0.005	41.779	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	649	LYS	1	0.843	0.906	40.002	0.044	0.044	0.000	0.000	0.000	0.000
275	A	650	LEU	0	0.004	-0.006	41.520	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	651	ASN	0	-0.010	0.001	40.083	0.005	0.005	0.000	0.000	0.000	0.000
277	A	652	ILE	0	0.001	0.008	42.903	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	653	VAL	0	0.062	0.022	45.138	0.002	0.002	0.000	0.000	0.000	0.000
279	A	654	SER	0	-0.101	-0.055	46.904	0.003	0.003	0.000	0.000	0.000	0.000
280	A	655	CYS	0	-0.028	-0.011	49.861	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	656	PRO	0	0.026	0.062	51.369	0.000	0.000	0.000	0.000	0.000	0.000
282	A	657	PRO	0	-0.013	-0.032	53.012	0.001	0.001	0.000	0.000	0.000	0.000
283	A	658	VAL	0	-0.012	-0.024	54.018	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	659	THR	0	0.012	0.027	52.704	0.001	0.001	0.000	0.000	0.000	0.000
285	A	745	GLU	-1	-0.925	-0.968	51.903	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	746	THR	0	-0.085	-0.034	52.811	0.001	0.001	0.000	0.000	0.000	0.000
287	A	747	PRO	0	0.026	0.012	51.721	0.001	0.001	0.000	0.000	0.000	0.000
288	A	748	LEU	0	0.020	-0.015	46.102	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	749	TYR	0	0.003	-0.010	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	750	ILE	0	0.001	0.006	42.010	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:363:GLY)