FMO DATABASE

FMODB ID: 986N2

Calculation Name: 5GUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P05096

Base Structure: X-ray

Registration Date: 2023-09-24

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4858803.656045
FMO2-HF: Nuclear repulsion	4729621.184962
FMO2-HF: Total energy	-129182.471084
FMO2-MP2: Total energy	-129561.0928

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:112:SER)

Summations of interaction energy for fragment #1(A:112: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.
-8.884	-2.498	1.935	-3.484	-4.838	-0.015

Interaction energy analysis for fragmet #1(A:112:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.007

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	114	GLU	-1	-0.904	-0.960	2.809	-4.528	-1.481	0.198	-1.400	-1.845	0.003
4	A	115	GLN	0	0.014	-0.004	2.546	-4.946	-1.896	1.738	-2.031	-2.757	-0.018
5	A	116	LYS	1	0.860	0.919	4.577	1.724	2.013	-0.001	-0.053	-0.236	0.000
6	A	117	MET	0	-0.034	-0.006	6.619	0.235	0.235	0.000	0.000	0.000	0.000
7	A	118	ALA	0	0.051	0.033	7.251	0.144	0.144	0.000	0.000	0.000	0.000
8	A	119	GLU	-1	-0.817	-0.890	6.848	-1.355	-1.355	0.000	0.000	0.000	0.000
9	A	120	ALA	0	-0.003	-0.002	10.403	0.150	0.150	0.000	0.000	0.000	0.000
10	A	121	HIS	0	-0.004	-0.003	11.599	0.122	0.122	0.000	0.000	0.000	0.000
11	A	122	GLU	-1	-0.771	-0.886	13.145	-0.413	-0.413	0.000	0.000	0.000	0.000
12	A	123	LEU	0	-0.096	-0.046	14.557	0.062	0.062	0.000	0.000	0.000	0.000
13	A	124	LEU	0	0.012	-0.011	16.229	0.042	0.042	0.000	0.000	0.000	0.000
14	A	125	LYS	1	0.840	0.945	17.746	0.367	0.367	0.000	0.000	0.000	0.000
15	A	126	LYS	1	0.945	0.976	16.486	0.407	0.407	0.000	0.000	0.000	0.000
16	A	127	PHE	0	-0.009	-0.002	20.712	0.024	0.024	0.000	0.000	0.000	0.000
17	A	128	TYR	0	0.063	0.018	19.962	0.018	0.018	0.000	0.000	0.000	0.000
18	A	129	HIS	0	-0.031	-0.011	23.773	0.009	0.009	0.000	0.000	0.000	0.000
19	A	130	HIS	0	0.016	0.014	25.147	0.002	0.002	0.000	0.000	0.000	0.000
20	A	131	LEU	0	-0.034	-0.024	25.387	0.011	0.011	0.000	0.000	0.000	0.000
21	A	132	LEU	0	-0.044	0.003	28.266	0.010	0.010	0.000	0.000	0.000	0.000
22	A	133	ILE	0	-0.038	-0.021	29.944	0.007	0.007	0.000	0.000	0.000	0.000
23	A	134	ASN	0	-0.022	-0.016	29.217	0.005	0.005	0.000	0.000	0.000	0.000
24	A	135	THR	0	-0.063	-0.042	30.216	0.006	0.006	0.000	0.000	0.000	0.000
25	A	136	LYS	1	1.010	1.007	33.205	0.012	0.012	0.000	0.000	0.000	0.000
26	A	137	GLU	-1	-0.901	-0.962	32.400	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	138	GLY	0	-0.009	0.009	32.383	0.001	0.001	0.000	0.000	0.000	0.000
28	A	139	GLN	0	0.018	0.011	33.046	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	140	GLU	-1	-0.926	-0.950	36.427	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	141	ALA	0	-0.010	-0.022	32.363	0.000	0.000	0.000	0.000	0.000	0.000
31	A	142	LEU	0	-0.025	-0.020	33.951	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	143	ASP	-1	-0.873	-0.950	35.225	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	144	TYR	0	0.014	0.013	35.141	0.000	0.000	0.000	0.000	0.000	0.000
34	A	145	LEU	0	-0.048	-0.021	31.335	0.000	0.000	0.000	0.000	0.000	0.000
35	A	146	LEU	0	-0.012	-0.001	35.960	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	147	SER	0	-0.096	-0.040	38.660	0.002	0.002	0.000	0.000	0.000	0.000
37	A	148	ARG	1	0.911	0.948	36.844	0.029	0.029	0.000	0.000	0.000	0.000
38	A	149	GLY	0	0.032	0.015	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	150	PHE	0	-0.047	-0.015	31.522	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	151	THR	0	0.088	0.017	36.106	0.002	0.002	0.000	0.000	0.000	0.000
41	A	152	LYS	1	0.972	0.977	33.699	0.072	0.072	0.000	0.000	0.000	0.000
42	A	153	GLU	-1	-0.844	-0.904	33.136	-0.092	-0.092	0.000	0.000	0.000	0.000
43	A	154	LEU	0	0.049	0.032	32.170	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	155	ILE	0	-0.054	-0.023	29.795	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	156	ASN	0	0.001	-0.023	28.606	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	157	GLU	-1	-0.877	-0.894	27.608	-0.142	-0.142	0.000	0.000	0.000	0.000
47	A	158	PHE	0	-0.029	-0.044	26.098	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	159	GLN	0	-0.043	-0.019	22.238	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	160	ILE	0	-0.021	0.007	24.443	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	161	GLY	0	0.044	0.003	25.354	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	162	TYR	0	-0.055	-0.039	26.360	0.009	0.009	0.000	0.000	0.000	0.000
52	A	163	ALA	0	-0.014	-0.002	24.518	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	164	LEU	0	0.047	0.013	26.242	0.007	0.007	0.000	0.000	0.000	0.000
54	A	165	ASP	-1	-0.859	-0.923	28.213	0.032	0.032	0.000	0.000	0.000	0.000
55	A	166	SER	0	-0.006	-0.003	27.815	0.006	0.006	0.000	0.000	0.000	0.000
56	A	167	TRP	0	0.050	0.008	27.426	0.004	0.004	0.000	0.000	0.000	0.000
57	A	168	ASP	-1	-0.843	-0.901	24.269	0.091	0.091	0.000	0.000	0.000	0.000
58	A	169	PHE	0	0.062	0.038	23.951	0.002	0.002	0.000	0.000	0.000	0.000
59	A	170	ILE	0	0.006	-0.026	19.339	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	171	THR	0	0.016	-0.009	19.495	0.007	0.007	0.000	0.000	0.000	0.000
61	A	172	LYS	1	0.842	0.918	19.572	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	173	PHE	0	-0.090	-0.039	18.269	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	174	LEU	0	0.019	-0.002	14.828	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	175	VAL	0	0.086	0.052	15.662	0.004	0.004	0.000	0.000	0.000	0.000
65	A	176	LYS	1	0.934	0.981	16.864	0.022	0.022	0.000	0.000	0.000	0.000
66	A	177	ARG	1	0.786	0.884	15.551	0.062	0.062	0.000	0.000	0.000	0.000
67	A	178	GLY	0	0.031	0.031	13.179	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	179	PHE	0	-0.045	-0.025	9.538	0.126	0.126	0.000	0.000	0.000	0.000
69	A	180	SER	0	0.013	0.003	10.589	0.020	0.020	0.000	0.000	0.000	0.000
70	A	181	GLU	-1	-0.807	-0.926	12.391	0.283	0.283	0.000	0.000	0.000	0.000
71	A	182	ALA	0	0.029	0.021	12.759	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	183	GLN	0	-0.045	-0.021	6.703	0.155	0.155	0.000	0.000	0.000	0.000
73	A	184	MET	0	0.046	0.025	10.705	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	185	GLU	-1	-0.861	-0.906	13.179	0.367	0.367	0.000	0.000	0.000	0.000
75	A	186	LYS	1	0.934	0.963	10.650	-1.067	-1.067	0.000	0.000	0.000	0.000
76	A	187	ALA	0	0.018	0.001	10.858	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	188	GLY	0	-0.004	-0.007	11.947	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	189	LEU	0	-0.034	-0.017	13.582	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	190	LEU	0	-0.039	-0.014	16.775	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	191	ILE	0	-0.034	-0.016	18.419	0.022	0.022	0.000	0.000	0.000	0.000
81	A	192	ARG	1	0.842	0.903	16.914	-0.401	-0.401	0.000	0.000	0.000	0.000
82	A	193	ARG	1	0.806	0.882	21.563	-0.168	-0.168	0.000	0.000	0.000	0.000
83	A	194	GLU	-1	-0.905	-0.943	24.763	0.167	0.167	0.000	0.000	0.000	0.000
84	A	195	ASP	-1	-0.767	-0.839	26.745	0.175	0.175	0.000	0.000	0.000	0.000
85	A	196	GLY	0	-0.030	-0.023	23.961	0.003	0.003	0.000	0.000	0.000	0.000
86	A	197	SER	0	-0.078	-0.062	24.419	0.012	0.012	0.000	0.000	0.000	0.000
87	A	198	GLY	0	0.018	0.001	22.426	0.000	0.000	0.000	0.000	0.000	0.000
88	A	199	TYR	0	-0.020	-0.005	17.306	0.033	0.033	0.000	0.000	0.000	0.000
89	A	200	PHE	0	0.014	0.008	21.911	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	201	ASP	-1	-0.734	-0.862	21.830	0.078	0.078	0.000	0.000	0.000	0.000
91	A	202	ARG	1	0.906	0.969	19.117	-0.126	-0.126	0.000	0.000	0.000	0.000
92	A	203	PHE	0	-0.055	-0.050	18.761	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	204	ARG	1	0.906	0.958	23.866	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	205	ASN	0	0.026	0.019	27.228	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	206	ARG	1	0.787	0.884	26.330	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	207	VAL	0	0.051	0.029	27.972	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	208	MET	0	-0.096	-0.017	23.243	0.006	0.006	0.000	0.000	0.000	0.000
98	A	209	PHE	0	0.066	0.022	24.253	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	210	PRO	0	0.008	0.007	19.723	0.009	0.009	0.000	0.000	0.000	0.000
100	A	211	ILE	0	-0.015	-0.010	18.286	0.007	0.007	0.000	0.000	0.000	0.000
101	A	212	HIS	0	0.006	0.002	17.105	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	213	ASP	-1	-0.751	-0.889	13.736	-0.433	-0.433	0.000	0.000	0.000	0.000
103	A	214	HIS	0	-0.036	-0.035	16.489	0.018	0.018	0.000	0.000	0.000	0.000
104	A	215	HIS	0	-0.036	-0.016	14.332	0.027	0.027	0.000	0.000	0.000	0.000
105	A	216	GLY	0	-0.012	0.000	17.234	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	217	ALA	0	-0.005	0.016	12.394	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	218	VAL	0	-0.073	-0.045	14.540	0.061	0.061	0.000	0.000	0.000	0.000
108	A	219	VAL	0	-0.024	-0.012	11.509	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	220	ALA	0	-0.029	-0.011	13.486	0.065	0.065	0.000	0.000	0.000	0.000
110	A	221	PHE	0	-0.014	-0.013	16.269	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	222	SER	0	0.006	-0.013	19.830	0.025	0.025	0.000	0.000	0.000	0.000
112	A	223	GLY	0	0.025	-0.003	23.346	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	224	ARG	1	0.903	0.959	25.803	0.034	0.034	0.000	0.000	0.000	0.000
114	A	225	ALA	0	-0.018	-0.018	29.559	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	226	LEU	0	0.015	0.028	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	227	GLY	0	0.084	0.047	34.185	0.003	0.003	0.000	0.000	0.000	0.000
117	A	228	SER	0	0.002	-0.023	35.794	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	229	GLN	0	-0.014	0.010	30.812	0.003	0.003	0.000	0.000	0.000	0.000
119	A	230	GLN	0	-0.023	0.012	32.012	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	231	PRO	0	0.038	-0.001	27.694	0.007	0.007	0.000	0.000	0.000	0.000
121	A	232	LYS	1	0.945	0.984	30.327	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	233	TYR	0	0.052	0.021	27.899	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	234	MET	0	-0.024	0.012	23.454	0.012	0.012	0.000	0.000	0.000	0.000
124	A	235	ASN	0	0.047	0.029	21.772	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	236	SER	0	0.032	0.014	16.803	0.016	0.016	0.000	0.000	0.000	0.000
126	A	237	PRO	0	-0.034	-0.007	16.947	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	238	GLU	-1	-0.808	-0.916	16.158	0.054	0.054	0.000	0.000	0.000	0.000
128	A	239	THR	0	-0.019	0.009	12.070	0.046	0.046	0.000	0.000	0.000	0.000
129	A	240	PRO	0	0.001	-0.018	7.760	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	241	LEU	0	-0.022	-0.005	6.979	-0.113	-0.113	0.000	0.000	0.000	0.000
131	A	242	PHE	0	-0.024	-0.006	10.285	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	243	HIS	0	0.078	0.041	11.436	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	244	LYS	1	0.908	0.957	16.293	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	245	SER	0	-0.027	-0.017	19.706	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	246	LYS	1	0.907	0.941	14.761	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	247	LEU	0	-0.054	-0.002	16.498	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	248	LEU	0	0.006	-0.002	19.618	0.022	0.022	0.000	0.000	0.000	0.000
138	A	249	TYR	0	0.045	0.006	22.393	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	250	ASN	0	0.014	-0.010	22.995	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	251	PHE	0	0.037	0.012	21.785	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	252	TYR	0	-0.003	-0.010	20.290	0.007	0.007	0.000	0.000	0.000	0.000
142	A	253	LYS	1	0.805	0.904	22.362	0.147	0.147	0.000	0.000	0.000	0.000
143	A	254	ALA	0	0.030	0.024	25.450	0.006	0.006	0.000	0.000	0.000	0.000
144	A	255	ARG	1	0.907	0.972	23.598	0.215	0.215	0.000	0.000	0.000	0.000
145	A	256	LEU	0	-0.013	-0.027	27.066	0.008	0.008	0.000	0.000	0.000	0.000
146	A	257	HIS	0	0.025	0.012	29.582	0.014	0.014	0.000	0.000	0.000	0.000
147	A	258	ILE	0	0.004	0.004	28.203	0.007	0.007	0.000	0.000	0.000	0.000
148	A	259	ARG	1	0.918	0.967	30.210	0.149	0.149	0.000	0.000	0.000	0.000
149	A	260	LYS	1	0.917	0.965	32.809	0.106	0.106	0.000	0.000	0.000	0.000
150	A	261	GLN	0	-0.026	-0.025	35.210	0.002	0.002	0.000	0.000	0.000	0.000
151	A	262	GLU	-1	-0.959	-0.955	35.682	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	263	ARG	1	0.779	0.854	35.247	0.073	0.073	0.000	0.000	0.000	0.000
153	A	264	ALA	0	-0.029	-0.015	30.995	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	265	VAL	0	0.003	0.010	32.810	0.007	0.007	0.000	0.000	0.000	0.000
155	A	266	LEU	0	-0.037	-0.024	28.729	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	267	PHE	0	0.040	0.000	30.917	0.006	0.006	0.000	0.000	0.000	0.000
157	A	268	GLU	-1	-0.933	-0.970	29.711	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	269	GLY	0	-0.011	-0.009	27.797	0.002	0.002	0.000	0.000	0.000	0.000
159	A	270	PHE	0	-0.010	-0.033	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	271	ALA	0	-0.010	-0.005	27.907	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	272	ASP	-1	-0.733	-0.876	31.303	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	273	VAL	0	-0.058	-0.023	28.219	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	274	ILE	0	-0.047	-0.021	27.946	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	275	SER	0	-0.002	-0.034	31.652	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	276	ALA	0	0.040	0.037	33.771	0.001	0.001	0.000	0.000	0.000	0.000
166	A	277	VAL	0	-0.044	-0.023	30.360	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	278	SER	0	-0.010	-0.003	33.819	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	279	SER	0	-0.082	-0.035	36.297	0.003	0.003	0.000	0.000	0.000	0.000
169	A	280	ASP	-1	-0.849	-0.911	37.183	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	281	VAL	0	0.017	0.027	35.167	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	282	LYS	1	0.888	0.939	32.255	0.096	0.096	0.000	0.000	0.000	0.000
172	A	283	GLU	-1	-0.853	-0.919	30.981	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	284	SER	0	-0.008	-0.013	31.110	0.008	0.008	0.000	0.000	0.000	0.000
174	A	285	ILE	0	-0.040	-0.024	26.316	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	286	ALA	0	0.052	0.032	26.374	0.009	0.009	0.000	0.000	0.000	0.000
176	A	287	THR	0	-0.017	0.007	25.164	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	288	MET	0	0.004	0.007	22.242	0.003	0.003	0.000	0.000	0.000	0.000
178	A	289	GLY	0	0.027	0.008	23.658	0.010	0.010	0.000	0.000	0.000	0.000
179	A	290	THR	0	-0.056	-0.039	23.637	0.020	0.020	0.000	0.000	0.000	0.000
180	A	291	SER	0	0.075	0.052	26.497	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	292	LEU	0	0.018	0.014	27.028	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	293	THR	0	0.001	-0.008	23.434	0.006	0.006	0.000	0.000	0.000	0.000
183	A	294	ASP	-1	-0.785	-0.907	26.445	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	295	ASP	-1	-0.885	-0.928	21.420	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	296	HIS	0	0.025	0.015	22.280	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	297	VAL	0	0.043	0.027	24.923	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	298	LYS	1	0.839	0.920	23.900	0.036	0.036	0.000	0.000	0.000	0.000
188	A	299	ILE	0	-0.080	-0.036	20.530	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	300	LEU	0	0.021	0.016	24.850	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	301	ARG	1	0.870	0.930	28.108	0.067	0.067	0.000	0.000	0.000	0.000
191	A	302	ARG	1	0.873	0.934	22.096	0.164	0.164	0.000	0.000	0.000	0.000
192	A	303	ASN	0	-0.105	-0.063	25.205	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	304	VAL	0	0.006	0.031	29.340	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	305	GLU	-1	-0.818	-0.885	32.732	-0.059	-0.059	0.000	0.000	0.000	0.000
195	A	306	GLU	-1	-0.870	-0.940	35.647	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	307	ILE	0	-0.046	-0.034	31.832	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	308	ILE	0	0.029	0.016	35.449	0.005	0.005	0.000	0.000	0.000	0.000
198	A	309	LEU	0	-0.040	-0.011	34.309	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	310	CYS	0	0.014	0.016	35.542	0.003	0.003	0.000	0.000	0.000	0.000
200	A	311	TYR	0	-0.039	-0.020	31.428	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	312	ASP	-1	-0.806	-0.909	36.697	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	313	SER	0	-0.055	-0.033	38.600	0.002	0.002	0.000	0.000	0.000	0.000
203	A	314	ASP	-1	-0.760	-0.884	39.507	0.002	0.002	0.000	0.000	0.000	0.000
204	A	315	LYS	1	0.944	0.974	41.554	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	316	ALA	0	-0.061	-0.044	37.032	0.001	0.001	0.000	0.000	0.000	0.000
206	A	317	GLY	0	0.071	0.039	37.146	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	318	TYR	0	-0.014	0.000	38.229	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	319	GLU	-1	-0.841	-0.902	38.327	0.004	0.004	0.000	0.000	0.000	0.000
209	A	320	ALA	0	0.012	0.011	34.190	0.000	0.000	0.000	0.000	0.000	0.000
210	A	321	THR	0	-0.024	-0.021	35.516	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	322	LEU	0	-0.013	0.004	37.663	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	323	LYS	1	0.902	0.944	34.769	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	324	ALA	0	-0.018	-0.009	33.199	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	325	SER	0	-0.009	-0.018	34.139	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	326	GLU	-1	-0.797	-0.900	36.948	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	327	LEU	0	-0.092	-0.054	30.199	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	328	LEU	0	0.002	-0.005	31.528	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	329	GLN	0	0.044	0.018	34.252	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	330	LYS	1	0.924	0.979	32.742	0.013	0.013	0.000	0.000	0.000	0.000
220	A	331	LYS	1	0.791	0.888	29.807	0.036	0.036	0.000	0.000	0.000	0.000
221	A	332	GLY	0	0.037	0.013	34.500	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	333	CYS	0	-0.050	-0.004	33.320	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	334	LYS	1	0.900	0.945	36.156	0.059	0.059	0.000	0.000	0.000	0.000
224	A	335	VAL	0	-0.021	-0.011	36.581	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	336	ARG	1	0.876	0.948	38.982	0.048	0.048	0.000	0.000	0.000	0.000
226	A	337	VAL	0	-0.007	-0.010	39.335	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	338	ALA	0	0.017	0.004	39.722	0.001	0.001	0.000	0.000	0.000	0.000
228	A	339	MET	0	-0.057	-0.024	41.368	0.002	0.002	0.000	0.000	0.000	0.000
229	A	340	ILE	0	0.031	0.016	40.460	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	341	PRO	0	-0.042	-0.009	44.273	0.002	0.002	0.000	0.000	0.000	0.000
231	A	342	ASP	-1	-0.893	-0.974	47.287	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	343	GLY	0	-0.018	0.003	45.923	0.001	0.001	0.000	0.000	0.000	0.000
233	A	344	LEU	0	-0.020	-0.008	43.588	0.001	0.001	0.000	0.000	0.000	0.000
234	A	345	ASP	-1	-0.819	-0.879	37.727	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	346	PRO	0	-0.003	-0.026	36.680	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	347	ASP	-1	-0.742	-0.833	36.485	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	348	ASP	-1	-0.884	-0.939	38.539	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	349	TYR	0	-0.020	-0.017	41.875	0.000	0.000	0.000	0.000	0.000	0.000
239	A	350	ILE	0	-0.043	-0.027	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	351	LYS	1	0.779	0.885	37.397	0.044	0.044	0.000	0.000	0.000	0.000
241	A	352	LYS	1	0.842	0.961	43.342	0.021	0.021	0.000	0.000	0.000	0.000
242	A	353	PHE	0	-0.050	-0.044	45.942	0.001	0.001	0.000	0.000	0.000	0.000
243	A	354	GLY	0	0.045	0.036	44.510	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	355	GLY	0	0.022	-0.010	41.733	0.000	0.000	0.000	0.000	0.000	0.000
245	A	356	GLU	-1	-0.894	-0.953	42.404	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	357	LYS	1	0.852	0.911	44.966	0.033	0.033	0.000	0.000	0.000	0.000
247	A	358	PHE	0	0.009	0.005	38.049	0.000	0.000	0.000	0.000	0.000	0.000
248	A	359	LYS	1	0.864	0.918	39.266	0.073	0.073	0.000	0.000	0.000	0.000
249	A	360	ASN	0	-0.020	-0.019	42.461	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	361	ASP	-1	-0.828	-0.896	46.027	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	362	ILE	0	-0.087	-0.031	41.956	0.003	0.003	0.000	0.000	0.000	0.000
252	A	363	ILE	0	-0.048	-0.028	38.429	0.000	0.000	0.000	0.000	0.000	0.000
253	A	364	ASP	-1	-0.824	-0.902	41.677	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	365	ALA	0	-0.024	0.004	44.191	0.001	0.001	0.000	0.000	0.000	0.000
255	A	366	SER	0	-0.034	-0.004	42.157	0.003	0.003	0.000	0.000	0.000	0.000
256	A	367	VAL	0	-0.017	-0.005	44.133	0.000	0.000	0.000	0.000	0.000	0.000
257	A	368	THR	0	0.023	0.000	43.955	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	369	VAL	0	0.073	0.024	40.780	0.001	0.001	0.000	0.000	0.000	0.000
259	A	370	MET	0	0.004	0.019	43.732	0.003	0.003	0.000	0.000	0.000	0.000
260	A	371	ALA	0	0.033	0.009	47.231	0.002	0.002	0.000	0.000	0.000	0.000
261	A	372	PHE	0	0.026	-0.002	41.934	0.001	0.001	0.000	0.000	0.000	0.000
262	A	373	LYS	1	0.804	0.896	42.580	0.014	0.014	0.000	0.000	0.000	0.000
263	A	374	MET	0	-0.013	0.012	46.851	0.002	0.002	0.000	0.000	0.000	0.000
264	A	375	GLN	0	0.042	0.046	48.172	0.002	0.002	0.000	0.000	0.000	0.000
265	A	376	TYR	0	-0.058	-0.062	42.808	0.002	0.002	0.000	0.000	0.000	0.000
266	A	377	PHE	0	-0.001	-0.014	46.002	0.002	0.002	0.000	0.000	0.000	0.000
267	A	378	ARG	0	0.047	0.055	49.911	0.002	0.002	0.000	0.000	0.000	0.000
268	A	379	LYS	1	0.879	0.938	47.872	0.010	0.010	0.000	0.000	0.000	0.000
269	A	380	GLY	0	-0.027	-0.015	50.907	0.001	0.001	0.000	0.000	0.000	0.000
270	A	381	LYS	1	0.830	0.947	52.709	0.001	0.001	0.000	0.000	0.000	0.000
271	A	382	ASN	0	0.003	-0.012	55.662	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	383	LEU	0	-0.010	-0.013	56.474	0.000	0.000	0.000	0.000	0.000	0.000
273	A	384	SER	0	-0.018	-0.019	60.191	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	385	ASP	-1	-0.900	-0.935	61.896	0.003	0.003	0.000	0.000	0.000	0.000
275	A	386	GLU	-1	-0.895	-0.949	62.609	0.000	0.000	0.000	0.000	0.000	0.000
276	A	387	GLY	0	-0.011	-0.008	62.220	0.000	0.000	0.000	0.000	0.000	0.000
277	A	388	ASP	-1	-0.781	-0.897	57.357	0.003	0.003	0.000	0.000	0.000	0.000
278	A	389	ARG	1	0.861	0.942	58.260	0.004	0.004	0.000	0.000	0.000	0.000
279	A	390	LEU	0	-0.033	-0.018	59.537	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	391	ALA	0	0.017	0.012	55.978	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	392	TYR	0	-0.050	-0.035	52.597	0.000	0.000	0.000	0.000	0.000	0.000
282	A	393	ILE	0	0.010	0.010	54.882	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	394	LYS	1	0.882	0.928	56.050	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	395	ASP	-1	-0.844	-0.916	51.249	0.000	0.000	0.000	0.000	0.000	0.000
285	A	396	VAL	0	-0.036	-0.025	51.478	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	397	LEU	0	-0.020	-0.014	52.313	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	398	LYS	1	0.946	1.000	47.430	0.004	0.004	0.000	0.000	0.000	0.000
288	A	399	GLU	-1	-0.836	-0.917	45.754	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	400	ILE	0	0.009	0.009	49.117	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	401	SER	0	-0.055	-0.031	51.484	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	402	THR	0	-0.113	-0.069	46.449	0.000	0.000	0.000	0.000	0.000	0.000
292	A	403	LEU	0	-0.041	-0.004	47.123	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	404	SER	0	-0.006	-0.001	47.457	0.002	0.002	0.000	0.000	0.000	0.000
294	A	405	GLY	0	0.033	0.011	49.446	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	406	SER	0	0.053	0.010	52.975	0.000	0.000	0.000	0.000	0.000	0.000
296	A	407	LEU	0	0.005	0.016	54.589	0.000	0.000	0.000	0.000	0.000	0.000
297	A	408	GLU	-1	-0.855	-0.947	48.341	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	409	GLN	0	-0.017	-0.014	52.049	0.001	0.001	0.000	0.000	0.000	0.000
299	A	410	GLU	-1	-0.884	-0.944	54.400	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	411	VAL	0	-0.029	-0.012	53.832	0.001	0.001	0.000	0.000	0.000	0.000
301	A	412	TYR	0	0.017	0.002	48.943	0.000	0.000	0.000	0.000	0.000	0.000
302	A	413	VAL	0	0.029	0.008	55.095	0.001	0.001	0.000	0.000	0.000	0.000
303	A	414	LYS	1	0.865	0.935	58.072	0.019	0.019	0.000	0.000	0.000	0.000
304	A	415	GLN	0	0.011	0.004	53.851	0.001	0.001	0.000	0.000	0.000	0.000
305	A	416	LEU	0	0.003	0.014	55.935	0.001	0.001	0.000	0.000	0.000	0.000
306	A	417	ALA	0	0.006	-0.011	59.327	0.001	0.001	0.000	0.000	0.000	0.000
307	A	418	SER	0	-0.065	-0.019	61.601	0.000	0.000	0.000	0.000	0.000	0.000
308	A	419	GLH	0	-0.053	-0.065	57.770	0.000	0.000	0.000	0.000	0.000	0.000
309	A	420	PHE	0	-0.022	-0.021	58.327	0.001	0.001	0.000	0.000	0.000	0.000
310	A	421	SER	0	-0.021	-0.005	63.825	0.001	0.001	0.000	0.000	0.000	0.000
311	A	422	LEU	0	-0.037	-0.006	62.948	0.001	0.001	0.000	0.000	0.000	0.000
312	A	423	SER	0	0.056	0.027	65.911	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	424	GLN	0	0.081	0.009	62.496	0.000	0.000	0.000	0.000	0.000	0.000
314	A	425	GLU	-1	-0.925	-0.939	64.088	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	426	SER	0	0.021	0.014	65.574	0.000	0.000	0.000	0.000	0.000	0.000
316	A	427	LEU	0	-0.005	-0.001	60.186	0.001	0.001	0.000	0.000	0.000	0.000
317	A	428	THR	0	-0.017	-0.032	60.564	0.000	0.000	0.000	0.000	0.000	0.000
318	A	429	GLU	-1	-0.959	-0.970	61.375	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	430	GLN	0	-0.002	-0.004	58.932	0.001	0.001	0.000	0.000	0.000	0.000
320	A	431	LEU	0	-0.029	-0.017	54.741	0.001	0.001	0.000	0.000	0.000	0.000
321	A	432	SER	0	-0.012	-0.012	57.078	0.000	0.000	0.000	0.000	0.000	0.000
322	A	433	VAL	0	-0.079	-0.023	58.386	0.001	0.001	0.000	0.000	0.000	0.000
323	A	434	PHE	0	-0.047	-0.022	53.665	0.001	0.001	0.000	0.000	0.000	0.000
324	A	435	SER	0	-0.023	0.005	53.693	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:112:SER)