FMO DATABASE

FMODB ID: 391RL

Calculation Name: 3I47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I47

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZUH0

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3186729.920459
FMO2-HF: Nuclear repulsion	3086230.210805
FMO2-HF: Total energy	-100499.709653
FMO2-MP2: Total energy	-100789.94789

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.
0.042	2.435	0.042	-0.853	-1.581	0.004

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 : -0.016 / q_NPA : -0.020

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	SER	0	0.003	-0.007	3.230	0.135	2.322	0.043	-0.831	-1.398	0.004
4	A	5	ASP	-1	-0.773	-0.863	4.778	-0.986	-0.780	-0.001	-0.022	-0.183	0.000
5	A	6	LEU	0	-0.037	-0.008	8.089	-0.068	-0.068	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.044	-0.012	6.090	0.310	0.310	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.017	-0.015	8.994	-0.183	-0.183	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.890	-0.918	10.841	0.342	0.342	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.006	-0.005	13.228	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.050	-0.035	15.172	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.844	-0.912	19.048	0.096	0.096	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.964	0.982	22.218	-0.165	-0.165	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.026	0.020	20.584	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.010	0.012	17.824	0.023	0.023	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.024	-0.016	15.138	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.010	0.002	13.737	0.077	0.077	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.035	-0.008	11.592	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.017	0.006	11.474	0.050	0.050	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.024	-0.006	7.353	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.825	0.903	9.982	0.029	0.029	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.005	-0.012	11.267	0.054	0.054	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.030	-0.016	12.507	0.066	0.066	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.874	0.919	14.262	0.368	0.368	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.009	-0.007	16.080	0.051	0.051	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.007	-0.013	14.399	0.027	0.027	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.012	0.028	16.382	0.044	0.044	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.011	-0.010	17.198	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.739	-0.844	15.703	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.067	0.027	18.115	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.018	0.026	11.216	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.019	0.002	12.756	0.068	0.068	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.009	-0.011	14.423	0.061	0.061	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.011	-0.020	15.650	0.026	0.026	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.831	-0.910	8.855	0.830	0.830	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.027	-0.024	13.468	0.042	0.042	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.944	0.980	15.889	-0.198	-0.198	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.021	0.025	13.811	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.844	0.913	7.502	-1.230	-1.230	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.003	0.004	15.119	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.898	-0.947	18.703	0.298	0.298	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.001	-0.015	16.025	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.011	-0.002	18.020	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.017	-0.016	19.560	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.050	-0.022	21.735	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.794	-0.878	19.594	0.335	0.335	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.010	-0.019	22.088	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.146	-0.077	21.348	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.054	-0.012	19.583	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.781	0.865	22.769	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.024	-0.008	24.019	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.018	0.014	19.636	0.020	0.020	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.002	-0.004	19.470	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.009	0.006	18.051	0.032	0.032	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.952	0.958	14.325	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.027	-0.004	15.224	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.003	0.005	10.758	0.027	0.027	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.009	-0.007	14.591	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.917	0.953	16.299	0.273	0.273	0.000	0.000	0.000	0.000
59	A	60	HIS	0	0.005	0.006	19.044	0.031	0.031	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.013	0.037	18.735	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.004	-0.037	18.890	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.015	-0.009	20.565	0.011	0.011	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.023	0.021	22.070	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.010	0.016	21.678	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.768	-0.872	17.322	-0.233	-0.233	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.031	0.002	20.151	0.016	0.016	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.036	-0.029	17.975	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.042	-0.027	19.315	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	MET	0	0.004	0.005	20.938	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.041	-0.017	23.900	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.033	-0.029	21.776	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.003	0.007	24.245	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.028	-0.015	26.131	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.096	-0.051	27.470	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.057	-0.001	22.958	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.009	-0.042	29.206	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.955	-0.982	31.247	0.030	0.030	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.898	-0.957	31.518	0.067	0.067	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.791	-0.865	27.446	0.043	0.043	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.025	-0.032	27.304	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.042	0.011	28.586	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.922	-0.966	25.871	0.114	0.114	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.854	-0.926	22.796	0.054	0.054	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.014	-0.024	24.377	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.015	-0.008	26.734	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.043	0.009	19.831	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.039	0.008	22.893	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.013	-0.005	23.921	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.042	-0.042	24.255	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.005	0.019	19.736	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.036	-0.004	23.110	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.028	-0.007	25.927	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.023	-0.008	23.647	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.023	-0.010	21.933	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.111	-0.058	25.197	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.029	-0.014	28.414	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.001	0.016	25.572	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.009	-0.005	27.541	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.777	0.902	23.467	-0.235	-0.235	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.009	-0.004	27.534	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.008	-0.007	24.171	0.012	0.012	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.012	-0.016	23.826	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.023	0.018	22.519	0.013	0.013	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.021	-0.004	19.278	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.019	-0.027	21.241	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.081	0.029	18.106	0.024	0.024	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.014	0.004	22.729	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.043	-0.029	24.079	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.047	0.022	23.311	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.047	-0.039	24.771	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.057	0.040	25.207	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.040	-0.001	24.429	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.022	0.006	22.742	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.004	-0.001	23.514	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.008	-0.002	26.845	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.011	-0.005	20.276	0.009	0.009	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.016	-0.007	24.682	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.013	0.015	26.500	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.037	-0.020	26.215	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.058	-0.018	24.421	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.820	-0.879	27.077	0.088	0.088	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.042	-0.018	28.253	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.031	0.027	26.903	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.021	-0.010	25.821	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.008	0.008	25.809	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.001	-0.016	25.481	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.004	-0.023	27.433	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.062	-0.047	27.577	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.088	-0.026	26.739	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.878	0.929	27.422	0.096	0.096	0.000	0.000	0.000	0.000
131	A	132	PHE	0	0.038	0.018	27.349	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.060	-0.023	29.628	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.051	0.023	29.886	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.065	0.013	29.757	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.857	-0.943	29.452	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.057	0.034	32.751	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.819	0.911	33.933	0.043	0.043	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.041	-0.022	29.569	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.006	0.013	34.149	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.004	0.011	30.711	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.029	-0.006	34.113	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.005	0.015	31.932	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.008	-0.004	32.920	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.056	0.034	27.671	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.010	-0.007	27.687	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.025	-0.008	30.409	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.009	0.011	32.816	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.005	-0.006	30.417	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.052	0.020	31.489	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.033	-0.020	33.685	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.857	0.940	30.955	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.028	-0.002	33.271	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.003	0.006	34.924	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.019	0.018	37.681	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.837	-0.920	40.158	0.012	0.012	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.928	0.959	42.105	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.047	0.024	39.736	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.047	0.030	37.612	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.858	0.909	38.649	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.044	-0.019	40.748	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.022	0.010	35.857	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.040	-0.027	34.095	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.050	-0.022	37.521	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.030	-0.043	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.018	0.023	34.931	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.893	-0.910	35.245	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.035	-0.025	31.783	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.003	-0.002	32.807	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.810	-0.913	32.667	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.077	0.040	30.537	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.004	-0.009	32.275	0.006	0.006	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.909	0.962	35.873	0.018	0.018	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.033	0.008	32.182	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.024	-0.004	34.229	0.004	0.004	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.083	-0.034	35.328	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.060	-0.044	36.761	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.024	-0.004	36.117	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.030	0.009	30.254	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.023	-0.015	29.198	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.059	0.017	31.392	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.021	-0.010	30.196	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.013	0.002	30.526	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.004	0.001	27.650	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.043	0.003	29.344	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.765	-0.855	26.080	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.935	-0.957	24.571	-0.109	-0.109	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.049	-0.022	24.480	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.016	0.024	22.298	0.012	0.012	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.024	0.011	17.743	0.019	0.019	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.851	-0.939	21.580	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.046	-0.021	23.932	0.013	0.013	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.010	-0.015	22.045	0.012	0.012	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.011	-0.006	18.939	0.015	0.015	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.966	0.985	23.096	0.010	0.010	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.024	0.023	26.670	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.005	-0.009	23.888	0.005	0.005	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.018	-0.012	25.038	0.008	0.008	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.057	-0.025	26.569	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.026	-0.007	28.664	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.026	-0.003	25.941	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.005	0.002	28.218	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.009	0.018	31.169	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.011	-0.001	32.997	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.040	0.018	31.103	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.811	-0.901	32.861	0.122	0.122	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.010	0.005	35.382	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.013	0.030	31.304	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.827	0.893	30.231	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.034	-0.026	33.719	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.022	-0.025	36.694	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.823	0.919	29.380	-0.111	-0.111	0.000	0.000	0.000	0.000
212	A	213	GLN	0	0.008	0.000	35.439	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.009	-0.007	37.262	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.003	-0.003	37.883	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.001	-0.010	33.139	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.022	0.006	38.812	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.020	-0.002	41.903	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.018	0.027	41.438	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.059	-0.039	42.713	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.867	0.949	44.159	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.868	0.914	48.336	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.029	0.010	50.059	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.809	-0.898	52.887	0.032	0.032	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.845	-0.924	54.838	0.030	0.030	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.980	-0.981	52.927	0.042	0.042	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.028	0.024	47.840	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.020	0.011	51.008	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.900	0.937	52.665	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.035	0.029	44.063	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.023	-0.016	47.244	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.010	-0.007	48.755	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.051	-0.038	49.960	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.033	0.021	42.857	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.011	-0.011	45.666	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.035	-0.017	47.356	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	HIS	0	0.044	0.020	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.849	0.917	39.405	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.923	0.971	44.742	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.009	0.018	47.274	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.034	-0.013	42.539	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.831	-0.926	41.241	0.074	0.074	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.772	-0.880	36.351	0.084	0.084	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.019	-0.004	40.581	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.020	-0.027	43.393	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.793	-0.886	39.835	0.061	0.061	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.008	-0.017	41.680	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.055	-0.026	42.414	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.899	0.952	42.967	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.007	0.010	41.964	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.021	-0.008	44.056	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.064	-0.040	45.351	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.076	-0.040	46.784	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.872	0.942	45.280	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.876	-0.923	42.952	0.045	0.045	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.027	-0.029	36.241	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	PRO	0	0.012	0.016	37.044	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.015	-0.018	36.751	0.007	0.007	0.000	0.000	0.000	0.000
258	A	259	TRP	0	-0.023	0.012	33.349	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	ASN	0	0.014	0.003	31.899	0.015	0.015	0.000	0.000	0.000	0.000

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