FMO DATABASE

FMODB ID: KG893

Calculation Name: 3R89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R89

Chain ID: A

ChEMBL ID:

UniProt ID: C7RH50

Base Structure: X-ray

Registration Date: 2023-09-22

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4305715.406111
FMO2-HF: Nuclear repulsion	4190411.192749
FMO2-HF: Total energy	-115304.213362
FMO2-MP2: Total energy	-115639.533446

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.
-1.969	-0.666	-0.011	-0.676	-0.616	0.001

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 : -0.013 / q_NPA : -0.024

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	0	ALA	0	-0.004	0.007	3.852	-0.281	1.022	-0.011	-0.676	-0.616	0.001
4	A	1	MET	0	-0.005	0.000	6.629	0.550	0.550	0.000	0.000	0.000	0.000
5	A	2	LYS	1	0.875	0.949	8.194	0.931	0.931	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.054	0.023	11.438	-0.162	-0.162	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.003	0.014	13.715	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.768	-0.864	9.330	-1.248	-1.248	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.826	0.894	9.578	0.616	0.616	0.000	0.000	0.000	0.000
10	A	7	LEU	0	-0.005	0.011	11.216	0.042	0.042	0.000	0.000	0.000	0.000
11	A	8	TYR	0	0.004	0.004	10.063	0.040	0.040	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.791	-0.904	5.871	-3.419	-3.419	0.000	0.000	0.000	0.000
13	A	10	LYS	1	0.837	0.931	9.650	0.731	0.731	0.000	0.000	0.000	0.000
14	A	11	VAL	0	0.025	0.010	12.630	0.098	0.098	0.000	0.000	0.000	0.000
15	A	12	SER	0	-0.088	-0.045	10.620	0.080	0.080	0.000	0.000	0.000	0.000
16	A	13	LYS	1	0.743	0.866	7.339	1.467	1.467	0.000	0.000	0.000	0.000
17	A	14	ASN	0	-0.020	-0.014	13.174	0.052	0.052	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.031	0.029	16.280	0.045	0.045	0.000	0.000	0.000	0.000
19	A	16	PHE	0	0.002	-0.014	18.252	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	17	VAL	0	0.003	0.011	20.112	0.012	0.012	0.000	0.000	0.000	0.000
21	A	18	CYS	0	-0.017	0.000	21.053	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.020	0.011	23.258	0.025	0.025	0.000	0.000	0.000	0.000
23	A	20	GLY	0	0.041	0.020	25.727	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	21	LEU	0	0.036	0.028	26.563	0.015	0.015	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.820	-0.868	29.982	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	23	SER	0	-0.027	-0.054	32.715	0.006	0.006	0.000	0.000	0.000	0.000
27	A	24	SER	0	0.013	-0.010	35.059	0.001	0.001	0.000	0.000	0.000	0.000
28	A	25	ILE	0	0.058	0.028	38.820	0.001	0.001	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.869	-0.910	41.133	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	27	TYR	0	-0.090	-0.050	35.716	0.004	0.004	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.012	0.016	37.482	0.000	0.000	0.000	0.000	0.000	0.000
32	A	29	PRO	0	0.019	0.008	38.472	0.003	0.003	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.948	-0.975	41.455	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	31	ASN	0	0.005	-0.023	41.929	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	32	MET	0	0.019	0.026	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.869	0.938	40.215	0.050	0.050	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.002	0.010	41.981	0.001	0.001	0.000	0.000	0.000	0.000
38	A	35	GLY	0	-0.050	-0.031	43.519	0.000	0.000	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.827	0.933	38.669	0.045	0.045	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.034	-0.033	41.087	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	VAL	0	0.011	-0.008	40.412	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	39	SER	0	-0.055	-0.055	37.061	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	40	GLU	-1	-0.815	-0.905	36.445	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	41	ALA	0	-0.028	0.005	36.761	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.003	-0.015	35.417	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	43	PHE	0	0.006	0.013	28.879	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.027	-0.033	32.045	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	45	TYR	0	-0.033	-0.035	32.920	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	ASN	0	0.006	-0.012	29.602	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.861	0.944	27.449	0.066	0.066	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.796	-0.884	27.983	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.002	-0.012	27.572	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	ILE	0	0.007	0.034	23.145	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	51	ASP	-1	-0.791	-0.859	23.792	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.074	-0.033	24.647	0.006	0.006	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.018	-0.042	23.617	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.026	0.027	18.179	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.802	-0.855	17.507	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.048	-0.023	18.344	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	57	CYS	0	-0.042	-0.015	19.626	0.011	0.011	0.000	0.000	0.000	0.000
61	A	58	ALA	0	0.022	0.031	16.317	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.041	-0.028	16.880	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.039	0.007	19.670	0.032	0.032	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.782	0.879	23.283	0.146	0.146	0.000	0.000	0.000	0.000
65	A	62	LEU	0	0.022	0.018	26.288	0.015	0.015	0.000	0.000	0.000	0.000
66	A	63	GLN	0	-0.104	-0.063	29.466	0.003	0.003	0.000	0.000	0.000	0.000
67	A	64	ILE	0	0.022	0.021	31.943	0.009	0.009	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.060	0.036	33.961	0.007	0.007	0.000	0.000	0.000	0.000
69	A	66	TYR	0	-0.018	-0.003	35.586	0.008	0.008	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.027	-0.014	31.940	0.008	0.008	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.783	-0.902	36.629	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.103	-0.051	39.224	0.006	0.006	0.000	0.000	0.000	0.000
73	A	70	TYR	0	0.010	-0.003	39.215	0.006	0.006	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.012	0.012	41.721	0.003	0.003	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.003	-0.014	39.957	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.714	-0.814	39.048	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	74	GLY	0	0.028	0.004	37.833	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.019	-0.017	33.768	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	76	ILE	0	-0.008	0.006	34.290	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	77	ALA	0	0.040	0.021	33.523	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	78	TYR	0	-0.037	-0.007	29.015	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	79	ARG	1	0.838	0.909	29.818	0.075	0.075	0.000	0.000	0.000	0.000
83	A	80	ASP	-1	-0.819	-0.882	28.695	-0.092	-0.092	0.000	0.000	0.000	0.000
84	A	81	THR	0	-0.052	-0.043	27.413	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	82	LEU	0	-0.008	-0.007	25.125	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.060	-0.035	24.040	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	84	TYR	0	-0.002	-0.041	23.535	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.040	-0.029	21.858	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.820	0.888	19.285	0.233	0.233	0.000	0.000	0.000	0.000
90	A	87	GLU	-1	-0.906	-0.938	18.903	-0.112	-0.112	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.778	0.896	19.081	0.142	0.142	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.897	-0.936	12.758	-0.571	-0.571	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.055	-0.018	15.508	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	91	LEU	0	0.023	0.025	14.236	0.016	0.016	0.000	0.000	0.000	0.000
95	A	92	SER	0	0.019	-0.023	18.353	0.043	0.043	0.000	0.000	0.000	0.000
96	A	93	ILE	0	-0.002	-0.011	22.012	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.109	0.047	24.376	0.021	0.021	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.792	-0.869	27.537	-0.157	-0.157	0.000	0.000	0.000	0.000
99	A	96	VAL	0	0.020	-0.012	29.652	0.014	0.014	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.799	0.886	31.745	0.152	0.152	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.858	0.937	32.668	0.130	0.130	0.000	0.000	0.000	0.000
102	A	99	SER	0	0.021	-0.003	33.868	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	100	ASP	-1	-0.904	-0.946	35.634	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.066	0.027	34.868	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	102	ALA	0	0.006	-0.008	34.748	0.004	0.004	0.000	0.000	0.000	0.000
106	A	103	ALA	0	-0.006	0.003	34.244	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	104	SER	0	0.039	0.016	35.372	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	105	ALA	0	0.000	0.010	32.019	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	106	LYS	1	0.834	0.907	28.019	0.151	0.151	0.000	0.000	0.000	0.000
110	A	107	MET	0	-0.048	-0.017	31.063	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	108	TYR	0	0.018	-0.001	31.852	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.016	-0.003	27.184	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.831	0.901	27.380	0.119	0.119	0.000	0.000	0.000	0.000
114	A	111	ALA	0	-0.035	-0.017	28.644	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	112	HIS	0	0.007	-0.010	27.888	0.009	0.009	0.000	0.000	0.000	0.000
116	A	113	PHE	0	0.014	0.024	23.174	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.754	-0.851	23.501	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.005	0.005	25.786	0.006	0.006	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.876	-0.951	27.275	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.052	-0.033	28.888	0.001	0.001	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.857	-0.896	20.646	-0.239	-0.239	0.000	0.000	0.000	0.000
122	A	119	THR	0	-0.032	-0.027	23.451	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	120	ASP	-1	-0.774	-0.857	18.402	-0.342	-0.342	0.000	0.000	0.000	0.000
124	A	121	PHE	0	-0.001	-0.004	17.059	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	122	ILE	0	0.017	0.022	22.335	0.023	0.023	0.000	0.000	0.000	0.000
126	A	123	THR	0	-0.020	-0.018	26.108	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.023	-0.002	28.026	0.011	0.011	0.000	0.000	0.000	0.000
128	A	125	ASN	0	0.026	-0.011	30.894	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	126	PRO	0	0.013	0.008	32.481	0.004	0.004	0.000	0.000	0.000	0.000
130	A	127	TYR	0	-0.056	-0.024	34.278	0.006	0.006	0.000	0.000	0.000	0.000
131	A	128	MET	0	-0.015	-0.003	37.679	0.005	0.005	0.000	0.000	0.000	0.000
132	A	129	GLY	0	0.056	0.046	36.919	0.006	0.006	0.000	0.000	0.000	0.000
133	A	130	MET	0	-0.021	0.011	30.901	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	131	ASP	-1	-0.817	-0.908	32.277	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	132	SER	0	-0.037	-0.040	33.712	0.000	0.000	0.000	0.000	0.000	0.000
136	A	133	ILE	0	-0.023	-0.027	27.742	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	134	GLU	-1	-0.872	-0.957	28.312	-0.155	-0.155	0.000	0.000	0.000	0.000
138	A	135	PRO	0	-0.058	-0.022	28.152	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	136	TYR	0	0.039	0.010	25.896	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.716	-0.823	23.713	-0.235	-0.235	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.871	-0.905	22.531	-0.196	-0.196	0.000	0.000	0.000	0.000
142	A	139	TYR	0	-0.049	-0.067	21.636	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	140	ILE	0	-0.035	-0.006	19.297	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.957	-0.986	17.966	-0.320	-0.320	0.000	0.000	0.000	0.000
145	A	142	LYS	1	0.848	0.934	17.150	0.186	0.186	0.000	0.000	0.000	0.000
146	A	143	GLY	0	-0.028	0.001	14.110	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	144	ASP	-1	-0.824	-0.927	13.282	-0.656	-0.656	0.000	0.000	0.000	0.000
148	A	145	LYS	1	0.750	0.878	15.480	0.331	0.331	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.030	0.009	18.771	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	147	VAL	0	-0.058	-0.028	20.519	0.031	0.031	0.000	0.000	0.000	0.000
151	A	148	PHE	0	-0.014	-0.006	20.849	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	149	VAL	0	0.028	0.009	25.935	0.019	0.019	0.000	0.000	0.000	0.000
153	A	150	LEU	0	-0.053	-0.036	28.976	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	LEU	0	-0.015	0.020	30.523	0.003	0.003	0.000	0.000	0.000	0.000
155	A	152	ARG	1	0.791	0.869	32.907	0.117	0.117	0.000	0.000	0.000	0.000
156	A	153	THR	0	-0.042	-0.068	33.490	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	154	SER	0	0.033	0.005	35.779	0.005	0.005	0.000	0.000	0.000	0.000
158	A	155	ASN	0	-0.037	0.006	37.525	0.010	0.010	0.000	0.000	0.000	0.000
159	A	156	PRO	0	0.019	-0.013	40.322	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	GLY	0	0.112	0.044	43.861	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	ALA	0	-0.001	0.015	39.749	0.001	0.001	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.831	0.898	41.599	0.081	0.081	0.000	0.000	0.000	0.000
163	A	160	ASP	-1	-0.897	-0.931	44.634	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	161	PHE	0	-0.018	-0.029	42.958	0.001	0.001	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.752	-0.824	37.651	-0.115	-0.115	0.000	0.000	0.000	0.000
166	A	163	VAL	0	0.006	-0.007	40.338	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	164	LEU	0	-0.013	0.017	42.096	0.003	0.003	0.000	0.000	0.000	0.000
168	A	165	PRO	0	-0.001	-0.009	43.795	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	166	VAL	0	0.009	0.006	42.739	0.003	0.003	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.873	-0.931	42.913	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	168	GLY	0	-0.025	-0.006	44.491	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.834	-0.886	38.161	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.790	-0.886	39.331	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	171	PHE	0	-0.014	-0.004	39.298	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	172	PHE	0	0.045	0.004	34.681	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	173	TYR	0	0.022	0.002	33.419	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	174	LYS	1	0.803	0.895	34.665	0.088	0.088	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.008	0.002	32.769	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	176	GLY	0	0.056	0.009	30.845	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	177	ASP	-1	-0.792	-0.849	29.883	-0.152	-0.152	0.000	0.000	0.000	0.000
181	A	178	LYS	1	0.926	0.960	30.346	0.124	0.124	0.000	0.000	0.000	0.000
182	A	179	MET	0	0.009	0.016	27.607	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.814	0.884	25.436	0.154	0.154	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.851	-0.928	25.243	-0.195	-0.195	0.000	0.000	0.000	0.000
185	A	182	LEU	0	-0.056	-0.023	26.013	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	183	ASN	0	0.001	-0.008	20.696	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.800	-0.883	20.779	-0.325	-0.325	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.756	0.885	20.588	0.202	0.202	0.000	0.000	0.000	0.000
189	A	186	TYR	0	-0.042	-0.052	17.782	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	187	ILE	0	-0.022	0.012	15.499	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	188	GLY	0	-0.006	-0.015	12.465	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.878	0.920	7.219	1.216	1.216	0.000	0.000	0.000	0.000
193	A	190	SER	0	-0.026	-0.026	10.117	0.132	0.132	0.000	0.000	0.000	0.000
194	A	191	GLY	0	-0.026	-0.001	12.023	0.110	0.110	0.000	0.000	0.000	0.000
195	A	192	PHE	0	0.026	0.019	15.100	0.067	0.067	0.000	0.000	0.000	0.000
196	A	193	GLY	0	0.025	0.002	16.002	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	194	PRO	0	-0.055	-0.022	16.872	0.008	0.008	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.012	-0.004	18.808	0.031	0.031	0.000	0.000	0.000	0.000
199	A	196	GLY	0	0.074	0.040	22.600	0.005	0.005	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.038	-0.019	23.615	0.024	0.024	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.048	-0.024	26.522	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	199	VAL	0	0.019	0.002	28.191	0.013	0.013	0.000	0.000	0.000	0.000
203	A	200	GLY	0	-0.031	-0.027	29.815	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	201	ALA	0	0.024	0.012	31.360	0.001	0.001	0.000	0.000	0.000	0.000
205	A	202	THR	0	-0.077	-0.078	32.947	0.005	0.005	0.000	0.000	0.000	0.000
206	A	203	HIS	0	-0.020	-0.021	36.350	0.007	0.007	0.000	0.000	0.000	0.000
207	A	204	SER	0	-0.006	-0.018	34.784	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	205	GLU	-1	-0.888	-0.943	34.552	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	206	GLU	-1	-0.782	-0.831	35.499	-0.106	-0.106	0.000	0.000	0.000	0.000
210	A	207	VAL	0	-0.019	-0.013	31.114	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	208	GLU	-1	-0.739	-0.851	30.677	-0.109	-0.109	0.000	0.000	0.000	0.000
212	A	209	LYS	1	0.747	0.882	31.050	0.093	0.093	0.000	0.000	0.000	0.000
213	A	210	ILE	0	-0.030	-0.019	29.291	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	211	ARG	1	0.796	0.892	22.460	0.243	0.243	0.000	0.000	0.000	0.000
215	A	212	LYS	1	0.945	0.972	26.595	0.100	0.100	0.000	0.000	0.000	0.000
216	A	213	ARG	1	0.716	0.831	28.235	0.122	0.122	0.000	0.000	0.000	0.000
217	A	214	TYR	0	-0.021	-0.060	26.279	0.002	0.002	0.000	0.000	0.000	0.000
218	A	215	ASP	-1	-0.782	-0.866	22.970	-0.252	-0.252	0.000	0.000	0.000	0.000
219	A	216	LYS	1	0.805	0.879	18.934	0.284	0.284	0.000	0.000	0.000	0.000
220	A	217	MET	0	-0.053	-0.014	20.243	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	218	PHE	0	0.023	0.029	16.314	0.011	0.011	0.000	0.000	0.000	0.000
222	A	219	PHE	0	-0.001	-0.008	20.955	0.025	0.025	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.007	0.006	23.019	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	221	ILE	0	0.041	0.018	25.202	0.020	0.020	0.000	0.000	0.000	0.000
225	A	222	PRO	0	-0.038	-0.037	27.808	0.002	0.002	0.000	0.000	0.000	0.000
226	A	223	GLY	0	0.030	0.025	30.277	0.003	0.003	0.000	0.000	0.000	0.000
227	A	224	PHE	0	-0.050	-0.023	29.737	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	225	GLY	0	0.008	0.014	33.663	0.003	0.003	0.000	0.000	0.000	0.000
229	A	226	ALA	0	0.019	0.002	35.778	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	227	GLN	0	-0.090	-0.048	38.008	0.009	0.009	0.000	0.000	0.000	0.000
231	A	228	LYS	1	0.976	0.962	36.323	0.050	0.050	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.023	0.021	35.631	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	230	ASP	-1	-0.798	-0.884	35.355	-0.087	-0.087	0.000	0.000	0.000	0.000
234	A	231	SER	0	0.054	0.020	31.039	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	232	MET	0	0.028	0.035	30.488	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	233	ASN	0	-0.034	-0.032	31.186	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	234	VAL	0	0.016	0.000	27.271	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	235	TYR	0	0.012	0.006	24.961	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.778	0.883	26.379	0.087	0.087	0.000	0.000	0.000	0.000
240	A	237	LEU	0	-0.039	-0.003	27.016	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	238	LEU	0	-0.056	-0.012	21.674	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.839	-0.932	20.628	-0.215	-0.215	0.000	0.000	0.000	0.000
243	A	240	GLY	0	-0.023	-0.012	18.865	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	241	LEU	0	-0.060	-0.025	18.048	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	242	ASN	0	0.067	0.022	13.535	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	243	GLY	0	0.064	0.020	17.295	0.041	0.041	0.000	0.000	0.000	0.000
247	A	244	GLY	0	-0.009	-0.011	19.150	0.028	0.028	0.000	0.000	0.000	0.000
248	A	245	VAL	0	-0.038	-0.009	19.380	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	246	VAL	0	-0.006	0.001	21.992	0.019	0.019	0.000	0.000	0.000	0.000
250	A	247	ASN	0	-0.034	-0.034	25.215	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	248	SER	0	0.011	0.003	26.995	0.017	0.017	0.000	0.000	0.000	0.000
252	A	249	SER	0	0.038	-0.002	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	250	ARG	1	0.905	0.944	31.496	0.091	0.091	0.000	0.000	0.000	0.000
254	A	251	ALA	0	0.008	0.014	32.883	0.005	0.005	0.000	0.000	0.000	0.000
255	A	252	ILE	0	0.025	0.020	27.334	0.006	0.006	0.000	0.000	0.000	0.000
256	A	253	LEU	0	-0.004	-0.005	31.048	0.007	0.007	0.000	0.000	0.000	0.000
257	A	254	LYS	1	0.912	0.962	33.272	0.071	0.071	0.000	0.000	0.000	0.000
258	A	255	ASN	0	-0.006	0.002	33.311	0.009	0.009	0.000	0.000	0.000	0.000
259	A	256	TRP	0	0.017	-0.005	35.762	0.007	0.007	0.000	0.000	0.000	0.000
260	A	257	GLN	0	-0.041	-0.028	37.222	0.004	0.004	0.000	0.000	0.000	0.000
261	A	258	ASN	0	-0.068	-0.021	37.877	0.004	0.004	0.000	0.000	0.000	0.000
262	A	259	TYR	0	-0.029	-0.017	36.663	0.003	0.003	0.000	0.000	0.000	0.000
263	A	260	GLU	-1	-0.919	-0.953	41.193	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	261	ASP	-1	-0.759	-0.842	39.687	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	262	GLY	0	0.015	-0.008	38.390	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	263	SER	0	-0.076	-0.068	37.940	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	264	GLU	-1	-0.847	-0.886	38.395	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	265	LYS	1	0.800	0.889	34.661	0.034	0.034	0.000	0.000	0.000	0.000
269	A	266	VAL	0	0.017	0.009	33.242	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	267	GLY	0	0.029	0.011	30.114	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	268	TYR	0	-0.015	0.003	29.486	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	269	TYR	0	-0.044	-0.060	30.740	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	270	ALA	0	0.016	0.030	29.652	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	271	ARG	1	0.787	0.840	22.249	0.093	0.093	0.000	0.000	0.000	0.000
275	A	272	LYS	1	0.845	0.922	27.282	0.052	0.052	0.000	0.000	0.000	0.000
276	A	273	LYS	1	0.826	0.912	29.434	0.086	0.086	0.000	0.000	0.000	0.000
277	A	274	ALA	0	0.031	0.023	24.907	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	275	ILE	0	0.031	0.007	24.000	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	276	GLU	-1	-0.839	-0.908	25.720	-0.072	-0.072	0.000	0.000	0.000	0.000
280	A	277	THR	0	-0.034	-0.036	26.869	0.002	0.002	0.000	0.000	0.000	0.000
281	A	278	TYR	0	0.001	0.015	19.146	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.878	-0.963	24.119	-0.095	-0.095	0.000	0.000	0.000	0.000
283	A	280	GLU	-1	-0.940	-0.963	26.724	-0.086	-0.086	0.000	0.000	0.000	0.000
284	A	281	ILE	0	-0.036	-0.020	26.148	0.004	0.004	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.888	0.944	21.785	0.103	0.103	0.000	0.000	0.000	0.000
286	A	283	ALA	0	-0.018	-0.010	26.066	0.006	0.006	0.000	0.000	0.000	0.000
287	A	284	ASN	0	-0.082	-0.047	29.020	0.014	0.014	0.000	0.000	0.000	0.000
288	A	285	GLU	-1	-0.883	-0.919	23.102	-0.113	-0.113	0.000	0.000	0.000	0.000
289	A	286	VAL	0	-0.065	-0.023	27.832	0.013	0.013	0.000	0.000	0.000	0.000

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