FMO DATABASE

FMODB ID: YVL92

Calculation Name: 4A9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A9A

Chain ID: A

ChEMBL ID:

UniProt ID: P39729

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5396656.152066
FMO2-HF: Nuclear repulsion	5257155.352623
FMO2-HF: Total energy	-139500.799443
FMO2-MP2: Total energy	-139911.12467

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-18.078	-11.119	5.282	-5.213	-7.027	0.012

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.026

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	4	THR	0	-0.026	-0.028	2.485	-9.056	-4.867	2.119	-2.705	-3.603	0.024
4	A	5	VAL	0	0.014	0.001	1.907	-1.869	-1.212	3.120	-1.429	-2.348	-0.005
5	A	6	GLU	-1	-0.881	-0.945	3.212	-7.968	-5.855	0.043	-1.079	-1.076	-0.007
6	A	7	LYS	1	0.898	0.942	5.421	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.001	0.008	6.883	0.150	0.150	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.835	0.907	7.954	0.903	0.903	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.036	0.019	9.666	0.164	0.164	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.011	-0.002	11.717	0.117	0.117	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.845	-0.919	12.754	-0.309	-0.309	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.792	-0.880	13.410	-0.573	-0.573	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.833	-0.892	15.635	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.035	-0.022	17.576	0.038	0.038	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.020	0.006	18.671	0.024	0.024	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.849	0.921	17.821	0.251	0.251	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.074	-0.034	21.466	0.020	0.020	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.028	0.022	23.860	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.981	0.985	25.211	0.099	0.099	0.000	0.000	0.000	0.000
20	A	21	ASN	0	0.031	0.007	28.356	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	LYS	1	1.026	0.999	30.597	0.022	0.022	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.011	0.000	31.618	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.000	-0.011	26.331	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.014	0.029	26.122	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.061	0.023	25.394	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.006	-0.016	20.161	0.026	0.026	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.024	0.005	21.779	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.027	0.024	21.479	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.051	-0.036	20.333	0.012	0.012	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.048	-0.010	16.960	0.021	0.021	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.875	0.908	16.615	0.059	0.059	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.017	0.013	17.283	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.844	0.906	14.196	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.018	-0.006	11.932	0.053	0.053	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.014	-0.010	12.619	0.019	0.019	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.798	0.894	13.858	-0.194	-0.194	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.031	0.016	7.871	0.057	0.057	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.895	0.932	9.161	0.226	0.226	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.836	0.924	10.789	-0.258	-0.258	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.893	-0.951	8.596	0.600	0.600	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.027	-0.007	5.411	0.010	0.010	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.016	-0.004	8.511	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.054	-0.014	10.627	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.025	-0.005	10.673	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	53	GLY	0	-0.025	-0.021	20.059	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	54	ALA	0	-0.007	-0.012	17.772	0.005	0.005	0.000	0.000	0.000	0.000
47	A	55	GLY	0	0.002	0.000	19.585	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.002	-0.018	21.059	0.002	0.002	0.000	0.000	0.000	0.000
49	A	57	GLY	0	-0.083	-0.039	24.792	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	PHE	0	-0.077	-0.036	22.168	0.003	0.003	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.772	-0.871	18.576	0.081	0.081	0.000	0.000	0.000	0.000
52	A	60	VAL	0	-0.011	0.000	21.481	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	61	ALA	0	0.016	0.021	24.818	0.001	0.001	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.968	0.992	27.487	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	63	THR	0	-0.022	-0.018	30.048	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.017	0.008	32.936	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.047	-0.020	33.785	0.003	0.003	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.007	0.008	32.406	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.034	-0.023	28.477	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.006	0.010	29.384	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.027	0.019	25.957	0.001	0.001	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.014	0.011	26.906	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.023	0.002	22.325	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.054	0.012	24.742	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	73	PHE	0	0.011	0.000	21.473	0.001	0.001	0.000	0.000	0.000	0.000
66	A	74	PRO	0	0.040	0.025	24.104	0.006	0.006	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.009	-0.010	27.232	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.107	0.051	30.922	0.003	0.003	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.008	0.008	34.242	0.003	0.003	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.871	0.914	26.636	0.034	0.034	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.067	0.027	31.787	0.001	0.001	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.032	-0.006	33.334	0.003	0.003	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.008	-0.009	33.149	0.002	0.002	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.026	-0.007	29.710	0.002	0.002	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.058	0.024	34.422	0.003	0.003	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.765	0.880	37.124	0.018	0.018	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.064	-0.032	35.156	0.001	0.001	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.048	-0.036	34.549	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	GLY	0	-0.031	0.006	37.964	0.002	0.002	0.000	0.000	0.000	0.000
80	A	88	THR	0	-0.041	-0.017	36.935	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.974	-0.990	37.591	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.052	-0.043	32.802	0.001	0.001	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.912	-0.956	32.342	0.006	0.006	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.027	-0.027	31.468	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.040	0.007	26.999	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.878	-0.924	26.779	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	95	TYR	0	-0.048	-0.016	28.444	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.977	-0.973	24.092	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	97	PHE	0	-0.016	-0.031	19.191	0.003	0.003	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.021	0.015	18.894	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.044	0.001	19.214	0.019	0.019	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.007	-0.014	15.865	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.025	-0.033	19.948	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.031	0.029	22.743	0.004	0.004	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.054	-0.046	26.412	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.065	0.047	29.041	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.089	0.057	32.169	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.097	-0.055	33.857	0.001	0.001	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.085	0.056	35.940	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.893	0.933	38.699	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	109	TYR	0	0.039	0.021	40.519	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.905	0.957	42.210	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.047	0.029	44.632	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	ALA	0	0.010	0.011	39.224	0.002	0.002	0.000	0.000	0.000	0.000
105	A	113	LYS	1	0.883	0.935	37.033	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	114	ILE	0	0.013	-0.005	34.051	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	GLN	0	0.015	0.008	29.048	0.000	0.000	0.000	0.000	0.000	0.000
108	A	116	MET	0	0.013	0.011	31.005	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.008	-0.011	25.233	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ASP	-1	-0.771	-0.867	26.453	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.033	-0.035	21.400	0.007	0.007	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.022	0.017	21.386	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.052	0.017	17.851	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.120	-0.055	16.269	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	ILE	0	-0.078	-0.037	16.793	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.921	-0.959	13.677	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.047	-0.025	13.602	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.046	-0.039	15.059	0.001	0.001	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.850	0.944	8.627	0.462	0.462	0.000	0.000	0.000	0.000
120	A	128	ASP	-1	-0.698	-0.807	9.843	-0.244	-0.244	0.000	0.000	0.000	0.000
121	A	129	GLY	0	0.100	0.058	8.801	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.753	0.831	5.555	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.040	0.028	8.994	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	132	ARG	1	1.023	1.006	11.084	-0.103	-0.103	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.011	-0.001	11.777	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.888	0.930	8.482	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.017	-0.002	12.631	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.037	0.031	15.571	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.015	0.015	11.877	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	138	ALA	0	-0.006	-0.001	15.954	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	139	VAL	0	0.032	0.016	17.668	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.028	0.026	18.938	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.780	0.867	16.264	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.070	-0.039	20.611	0.002	0.002	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.053	-0.011	23.429	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	144	ASN	0	-0.015	-0.015	25.879	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.024	0.021	28.744	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.016	-0.001	23.315	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	PHE	0	0.022	0.010	27.820	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.015	-0.011	25.683	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	149	ILE	0	-0.019	-0.011	28.173	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.054	-0.030	27.733	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	151	ASP	-1	-0.832	-0.918	30.971	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	152	VAL	0	0.019	0.007	33.291	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	153	ASN	0	0.005	0.000	35.676	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.810	0.904	29.212	0.065	0.065	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.021	0.020	30.422	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.010	-0.004	28.900	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	157	HIS	0	0.038	0.020	22.643	0.000	0.000	0.000	0.000	0.000	0.000
150	A	158	HIS	0	0.048	0.014	24.375	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	159	LYS	1	0.889	0.935	24.115	0.056	0.056	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.019	-0.004	22.018	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.007	-0.006	18.506	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.037	0.021	19.543	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.778	-0.859	20.791	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.875	0.951	14.072	0.307	0.307	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.852	-0.941	14.150	-0.224	-0.224	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.011	0.007	16.424	0.017	0.017	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.844	-0.933	18.346	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	168	GLY	0	-0.031	-0.006	14.914	0.016	0.016	0.000	0.000	0.000	0.000
161	A	169	VAL	0	-0.010	-0.006	12.852	0.020	0.020	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.031	-0.024	14.999	0.026	0.026	0.000	0.000	0.000	0.000
163	A	171	ILE	0	-0.015	-0.008	17.804	0.011	0.011	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.740	0.855	18.902	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.054	0.017	23.801	0.005	0.005	0.000	0.000	0.000	0.000
166	A	174	ASN	0	-0.037	-0.023	26.473	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.919	0.977	24.799	0.025	0.025	0.000	0.000	0.000	0.000
168	A	176	THR	0	0.051	0.029	29.625	0.002	0.002	0.000	0.000	0.000	0.000
169	A	177	PRO	0	-0.037	-0.025	28.300	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.017	0.014	27.553	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.786	-0.881	30.581	0.022	0.022	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.026	-0.012	28.754	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	LEU	0	-0.023	-0.003	31.332	0.004	0.004	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.017	0.007	27.052	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.953	0.981	31.002	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	184	LYS	1	0.967	0.973	24.145	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.832	0.911	31.127	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.879	-0.926	32.173	0.066	0.066	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.940	0.950	33.767	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.005	-0.003	36.045	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	189	GLY	0	0.016	0.027	32.772	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	190	ILE	0	-0.002	0.003	29.073	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	SER	0	-0.004	0.006	33.022	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	192	ILE	0	0.016	-0.001	32.639	0.003	0.003	0.000	0.000	0.000	0.000
185	A	193	THR	0	0.003	0.000	36.069	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.033	-0.039	37.000	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	THR	0	0.001	0.018	39.129	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.007	0.014	38.355	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	PRO	0	0.022	0.008	39.129	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.028	-0.007	34.092	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.050	-0.052	36.152	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	HIS	0	-0.086	-0.038	31.113	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.041	-0.004	27.874	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	GLY	0	0.040	0.040	31.359	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	ASN	0	0.000	-0.036	31.534	0.004	0.004	0.000	0.000	0.000	0.000
196	A	204	ASP	-1	-0.916	-0.960	30.814	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.797	-0.908	27.494	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	206	ILE	0	0.020	0.020	26.668	0.006	0.006	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.886	0.929	27.233	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.004	0.031	24.674	0.010	0.010	0.000	0.000	0.000	0.000
201	A	209	VAL	0	0.026	0.011	22.206	0.011	0.011	0.000	0.000	0.000	0.000
202	A	210	MET	0	0.002	-0.003	22.667	0.017	0.017	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.020	-0.029	24.188	0.013	0.013	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.741	-0.834	17.091	0.163	0.163	0.000	0.000	0.000	0.000
205	A	213	TYR	0	-0.052	-0.052	17.621	0.032	0.032	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.776	0.882	18.071	-0.151	-0.151	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.027	-0.005	22.405	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	ASN	0	-0.034	-0.017	25.538	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	217	SER	0	0.017	-0.005	28.374	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	218	ALA	0	-0.023	-0.018	29.825	0.005	0.005	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.873	-0.925	31.941	0.030	0.030	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.001	0.006	29.589	0.003	0.003	0.000	0.000	0.000	0.000
213	A	221	ALA	0	-0.014	-0.006	33.251	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	222	PHE	0	0.038	0.002	30.403	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	ARG	1	0.853	0.911	35.317	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.033	-0.006	33.378	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.759	-0.852	35.047	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	226	ALA	0	-0.033	-0.011	30.164	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	227	THR	0	0.041	0.017	26.720	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	VAL	0	0.035	-0.005	23.681	0.006	0.006	0.000	0.000	0.000	0.000
221	A	229	ASP	-1	-0.812	-0.906	21.763	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.766	-0.873	23.601	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.023	-0.011	25.602	0.008	0.008	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.028	-0.023	19.372	0.011	0.011	0.000	0.000	0.000	0.000
225	A	233	ASP	-1	-0.741	-0.855	21.699	0.023	0.023	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.025	-0.005	22.869	0.009	0.009	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.032	-0.025	22.020	0.008	0.008	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.837	-0.879	16.735	0.149	0.149	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.080	0.037	20.597	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	SER	0	-0.045	-0.015	20.650	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.052	-0.020	17.454	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.870	0.950	17.020	-0.060	-0.060	0.000	0.000	0.000	0.000
233	A	241	ARG	1	0.840	0.919	20.860	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.005	-0.017	23.010	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.007	0.001	23.485	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	PRO	0	0.023	0.029	27.606	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.013	-0.013	27.607	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	ILE	0	0.016	0.014	29.666	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	TYR	0	-0.077	-0.061	27.874	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	VAL	0	0.036	0.020	32.066	0.002	0.002	0.000	0.000	0.000	0.000
241	A	249	LEU	0	-0.027	-0.011	33.188	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	250	ASN	0	0.031	0.005	34.765	0.004	0.004	0.000	0.000	0.000	0.000
243	A	251	LYS	1	0.946	0.964	36.584	0.032	0.032	0.000	0.000	0.000	0.000
244	A	252	ILE	0	0.065	0.026	39.055	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.882	-0.911	41.723	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.083	-0.035	41.139	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.055	-0.016	40.379	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	SER	0	0.019	-0.029	44.349	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	ILE	0	0.014	0.002	46.807	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.887	-0.942	48.258	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	259	GLU	-1	-0.886	-0.913	43.750	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.022	-0.018	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.924	-0.961	44.050	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.024	-0.018	42.659	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.022	-0.018	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.034	-0.035	40.179	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.881	0.946	42.208	0.026	0.026	0.000	0.000	0.000	0.000
258	A	266	ILE	0	-0.068	-0.023	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	PRO	0	0.019	-0.002	35.618	0.001	0.001	0.000	0.000	0.000	0.000
260	A	268	ASN	0	-0.042	-0.022	33.496	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.018	0.026	34.375	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.026	0.012	36.323	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	PRO	0	-0.002	0.012	37.504	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	272	ILE	0	0.006	0.008	36.461	0.002	0.002	0.000	0.000	0.000	0.000
265	A	273	SER	0	0.007	-0.027	39.959	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.043	-0.019	37.024	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	GLY	0	-0.019	-0.004	39.716	0.002	0.002	0.000	0.000	0.000	0.000
268	A	276	GLN	0	0.001	-0.015	42.304	0.002	0.002	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.812	-0.887	43.208	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	278	TRP	0	-0.001	-0.015	44.191	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	ASN	0	0.051	0.015	42.393	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	LEU	0	-0.016	0.002	39.308	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	ASP	-1	-0.868	-0.932	41.579	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.845	-0.906	41.728	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	283	LEU	0	-0.017	-0.012	35.438	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.008	-0.007	38.121	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.023	0.000	39.934	0.002	0.002	0.000	0.000	0.000	0.000
278	A	286	VAL	0	0.058	0.019	37.234	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	MET	0	-0.036	-0.017	34.542	0.001	0.001	0.000	0.000	0.000	0.000
280	A	288	TRP	0	-0.028	-0.036	36.748	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	ASP	-1	-0.817	-0.908	39.056	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	290	ARG	1	0.805	0.889	33.095	0.009	0.009	0.000	0.000	0.000	0.000
283	A	291	LEU	0	-0.051	-0.023	32.741	0.002	0.002	0.000	0.000	0.000	0.000
284	A	292	ASN	0	-0.070	-0.020	35.515	0.002	0.002	0.000	0.000	0.000	0.000
285	A	293	LEU	0	0.000	0.011	35.777	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	VAL	0	0.015	-0.003	38.987	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.731	0.838	42.017	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	296	ILE	0	0.018	0.019	43.931	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	TYR	0	-0.020	-0.035	47.138	0.000	0.000	0.000	0.000	0.000	0.000
290	A	298	THR	0	0.029	0.009	50.077	0.001	0.001	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.933	0.966	52.150	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	300	PRO	0	-0.007	0.034	55.836	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.957	0.956	58.085	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	302	GLY	0	-0.020	-0.014	60.808	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	GLN	0	0.043	0.025	60.903	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	304	ILE	0	0.030	0.017	59.820	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	PRO	0	-0.009	-0.018	54.831	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	ASP	-1	-0.822	-0.898	52.299	0.009	0.009	0.000	0.000	0.000	0.000
299	A	307	PHE	0	-0.070	-0.038	52.433	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.045	-0.034	51.934	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.954	-0.968	48.858	0.009	0.009	0.000	0.000	0.000	0.000
302	A	310	PRO	0	-0.017	0.009	46.043	0.001	0.001	0.000	0.000	0.000	0.000
303	A	311	VAL	0	-0.044	-0.017	43.546	0.001	0.001	0.000	0.000	0.000	0.000
304	A	312	VAL	0	-0.014	-0.012	39.765	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	LEU	0	-0.046	-0.016	39.047	0.002	0.002	0.000	0.000	0.000	0.000
306	A	314	ARG	1	0.943	0.965	32.620	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	315	SER	0	0.045	0.006	34.581	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	ASP	-1	-0.956	-0.967	31.163	0.029	0.029	0.000	0.000	0.000	0.000
309	A	317	ARG	1	0.821	0.913	32.353	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	318	CYS	0	0.027	0.023	36.466	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	319	SER	0	0.009	-0.008	40.070	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	VAL	0	0.035	0.013	42.025	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	LYS	1	0.918	0.958	40.516	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.830	-0.900	37.986	0.030	0.030	0.000	0.000	0.000	0.000
315	A	323	PHE	0	0.043	0.015	40.887	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	CYS	0	-0.055	-0.039	43.845	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	325	ASN	0	-0.017	-0.025	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	326	GLN	0	-0.061	-0.015	39.043	0.002	0.002	0.000	0.000	0.000	0.000
319	A	327	ILE	0	-0.034	0.009	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	328	HIS	0	0.037	0.013	44.711	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	LYS	1	0.941	0.958	38.210	-0.033	-0.033	0.000	0.000	0.000	0.000
322	A	330	SER	0	0.009	0.001	43.459	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	LEU	0	0.020	0.011	46.704	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	VAL	0	-0.008	-0.011	43.365	0.000	0.000	0.000	0.000	0.000	0.000
325	A	333	ASP	-1	-0.919	-0.950	46.528	0.028	0.028	0.000	0.000	0.000	0.000
326	A	334	ASP	-1	-0.904	-0.936	48.635	0.020	0.020	0.000	0.000	0.000	0.000
327	A	335	PHE	0	0.002	0.010	49.361	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	336	ARG	1	0.904	0.956	51.375	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	337	ASN	0	-0.033	-0.043	52.252	0.000	0.000	0.000	0.000	0.000	0.000
330	A	338	ALA	0	0.027	0.021	50.936	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	LEU	0	-0.023	-0.006	52.912	0.000	0.000	0.000	0.000	0.000	0.000
332	A	340	VAL	0	0.025	0.011	50.218	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	TYR	0	-0.003	-0.011	53.400	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.066	0.019	51.600	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	SER	0	-0.027	-0.033	47.860	0.000	0.000	0.000	0.000	0.000	0.000
336	A	344	SER	0	0.021	0.010	47.091	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	VAL	0	-0.086	-0.036	48.621	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.938	0.961	51.855	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	347	HIS	0	-0.045	-0.031	54.202	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	GLN	0	-0.009	0.033	54.200	0.001	0.001	0.000	0.000	0.000	0.000
341	A	349	PRO	0	-0.003	-0.001	56.984	0.000	0.000	0.000	0.000	0.000	0.000
342	A	350	GLN	0	0.042	0.001	53.226	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	TYR	0	-0.022	-0.013	54.812	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	VAL	0	-0.007	0.012	49.744	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	GLY	0	0.045	0.002	49.238	0.000	0.000	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.018	-0.001	44.647	0.000	0.000	0.000	0.000	0.000	0.000
347	A	355	SER	0	-0.028	-0.014	43.019	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	HIS	0	-0.030	-0.009	43.528	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	ILE	0	-0.004	-0.014	39.977	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	LEU	0	-0.032	-0.012	43.503	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	GLU	-1	-0.848	-0.912	43.261	0.012	0.012	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.756	-0.864	43.614	0.008	0.008	0.000	0.000	0.000	0.000
353	A	361	GLU	-1	-0.851	-0.892	45.284	0.005	0.005	0.000	0.000	0.000	0.000
354	A	362	ASP	-1	-0.740	-0.829	47.891	0.012	0.012	0.000	0.000	0.000	0.000
355	A	363	VAL	0	-0.040	-0.023	49.839	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	VAL	0	-0.016	-0.014	48.859	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	THR	0	-0.061	-0.045	52.154	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	ILE	0	0.006	-0.001	48.960	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	LEU	0	-0.044	-0.017	53.261	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.892	0.941	54.367	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	369	LYS	1	0.922	0.968	51.872	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)