FMO DATABASE

FMODB ID: 85L2Y

Calculation Name: 3WYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WYB

Chain ID: A

ChEMBL ID:

UniProt ID: G1UII1

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	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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4679937.607839
FMO2-HF: Nuclear repulsion	4553813.565963
FMO2-HF: Total energy	-126124.041876
FMO2-MP2: Total energy	-126495.442956

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.
-5.614	-4.034	0	-0.725	-0.856	0.002

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 : -0.041 / q_NPA : -0.033

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	ILE	0	0.003	0.007	3.653	-2.710	-1.238	0.001	-0.698	-0.776	0.002
4	A	5	ARG	1	0.801	0.872	5.077	3.043	3.043	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.027	0.001	7.576	0.279	0.279	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.048	0.026	11.284	0.093	0.093	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.040	-0.021	14.480	0.011	0.011	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.035	0.021	18.129	0.027	0.027	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.079	0.044	21.352	0.016	0.016	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.043	-0.050	22.243	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.020	0.009	24.644	0.026	0.026	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.001	-0.018	25.990	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.047	0.047	23.745	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.094	0.041	21.730	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.824	0.891	21.246	0.173	0.173	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.011	0.002	23.087	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.041	0.006	17.213	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.764	-0.828	17.844	-0.318	-0.318	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.032	-0.022	17.906	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.049	0.038	18.666	0.019	0.019	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.034	0.015	12.528	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.085	-0.037	14.072	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.071	-0.032	16.258	0.081	0.081	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.033	-0.009	12.895	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.051	0.027	11.215	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.800	-0.871	7.543	-0.958	-0.958	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.028	-0.004	6.706	-1.158	-1.158	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.847	-0.912	6.115	-0.748	-0.748	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.031	0.005	9.760	-0.170	-0.170	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.019	0.009	8.853	0.110	0.110	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.009	-0.019	12.169	0.111	0.111	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.036	-0.006	15.609	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.038	0.019	16.309	0.034	0.034	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.039	-0.027	21.457	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.858	0.900	25.277	0.186	0.186	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.879	0.951	28.595	0.161	0.161	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.741	-0.847	28.366	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.077	0.040	24.554	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.856	0.905	26.583	0.128	0.128	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.091	-0.049	28.979	0.009	0.009	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.059	-0.039	25.308	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.047	0.022	25.684	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.013	0.011	19.990	0.005	0.005	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.973	0.990	22.797	0.164	0.164	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.055	-0.063	17.474	0.012	0.012	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.098	-0.055	18.465	0.012	0.012	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.007	0.026	15.142	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.829	0.933	13.797	0.490	0.490	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.008	-0.005	18.615	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.037	-0.017	18.281	0.024	0.024	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.017	0.003	22.208	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.021	-0.032	22.930	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.873	-0.943	23.375	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.860	-0.924	21.519	-0.215	-0.215	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.012	-0.001	19.077	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.002	0.012	18.367	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.066	-0.050	18.931	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	TYR	0	0.014	-0.010	14.322	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.882	0.958	13.915	0.262	0.262	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.877	-0.940	11.592	-0.442	-0.442	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.899	-0.947	9.778	-0.709	-0.709	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.068	-0.041	9.145	-0.228	-0.228	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.808	-0.863	5.808	-2.865	-2.865	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.044	-0.030	9.181	0.206	0.206	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.039	0.012	12.369	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.001	-0.015	14.946	0.049	0.049	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.001	0.006	17.974	0.031	0.031	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.086	-0.044	20.914	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.019	0.013	23.817	0.022	0.022	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.001	-0.006	27.106	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.022	-0.046	30.321	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.015	-0.003	31.173	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.043	-0.032	32.809	0.010	0.010	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.834	-0.878	28.349	-0.185	-0.185	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.008	0.023	25.142	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.010	-0.002	27.763	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.813	-0.871	28.485	-0.199	-0.199	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.050	-0.055	24.175	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.047	0.020	23.683	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.010	-0.017	23.474	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.033	0.000	23.772	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.021	-0.013	18.786	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.041	0.031	19.281	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.009	0.034	20.263	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	TYR	0	-0.086	-0.058	17.843	0.020	0.020	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.032	0.014	13.481	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	88	ASN	0	0.029	0.024	11.568	0.164	0.164	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.023	-0.019	15.213	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.004	0.010	16.208	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.750	-0.845	19.084	-0.286	-0.286	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.031	0.008	22.691	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.027	-0.015	25.662	0.023	0.023	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.780	-0.847	28.395	-0.170	-0.170	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.044	-0.020	31.510	0.012	0.012	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.063	0.006	34.287	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.005	0.004	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.761	0.860	34.892	0.128	0.128	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.030	0.032	30.511	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.013	0.006	31.440	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.784	-0.879	32.315	-0.130	-0.130	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.068	-0.064	25.143	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.015	0.008	25.886	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.857	-0.944	27.785	-0.160	-0.160	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.070	-0.029	29.390	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.008	-0.008	23.457	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.006	0.002	24.747	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.009	0.004	25.426	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.039	-0.017	24.191	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.021	0.013	20.993	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.856	-0.922	21.152	-0.195	-0.195	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.085	-0.039	23.144	0.012	0.012	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.056	-0.030	19.628	0.011	0.011	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.037	-0.004	18.715	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.894	0.951	12.663	0.538	0.538	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.011	0.008	15.369	0.041	0.041	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.006	0.009	16.924	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.071	-0.038	17.022	0.032	0.032	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.026	0.015	20.646	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.089	-0.064	24.004	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.008	-0.002	20.573	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.041	0.002	23.850	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.057	-0.024	25.604	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.717	-0.831	28.294	-0.140	-0.140	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.029	0.026	28.414	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.022	0.004	26.476	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.001	-0.004	24.113	0.014	0.014	0.000	0.000	0.000	0.000
127	A	128	PHE	0	-0.013	-0.010	27.698	0.013	0.013	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.005	-0.001	29.500	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.011	-0.005	24.766	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.035	-0.037	29.475	0.018	0.018	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.817	0.885	32.125	0.143	0.143	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.022	0.027	30.577	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.011	-0.011	30.126	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.042	0.008	33.242	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.858	-0.898	36.715	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.020	-0.018	33.884	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.048	-0.013	35.118	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.045	-0.019	37.951	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.035	0.029	40.562	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.019	-0.004	42.531	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.034	-0.009	44.837	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.066	-0.021	44.651	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.003	-0.018	38.350	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.007	-0.011	40.967	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.060	-0.050	36.403	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.012	0.022	39.098	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	TRP	0	-0.061	-0.038	34.853	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.003	-0.007	38.012	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.802	0.877	39.445	0.072	0.072	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.016	-0.014	37.946	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.004	0.015	36.975	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.037	-0.024	36.731	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	154	GLN	0	-0.007	-0.012	34.501	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.030	0.015	37.215	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	HIS	0	0.019	0.028	38.839	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.021	-0.021	40.048	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.795	-0.897	38.248	-0.111	-0.111	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.068	-0.028	41.428	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.037	0.007	44.166	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.817	0.889	38.924	0.103	0.103	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.891	0.955	41.853	0.097	0.097	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.027	0.008	46.491	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.009	-0.016	50.119	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.040	0.017	52.052	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.043	-0.009	47.621	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.781	0.889	47.670	0.063	0.063	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.014	-0.024	42.618	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.004	0.000	44.098	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.009	0.002	40.841	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.015	0.002	42.140	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.056	-0.031	40.605	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.019	0.006	40.503	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.008	-0.019	42.115	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.020	0.004	41.532	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.006	0.019	44.548	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.854	-0.947	47.482	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.884	-0.918	48.731	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.098	0.046	48.439	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.047	-0.023	44.438	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.075	-0.050	46.281	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.828	0.922	48.645	0.053	0.053	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.034	-0.010	43.933	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.792	0.863	40.545	0.074	0.074	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.053	-0.037	46.129	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.039	0.006	47.821	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.893	-0.934	48.662	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.064	-0.011	47.742	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.025	0.038	48.600	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.898	-0.943	49.652	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.042	-0.023	47.318	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.010	-0.027	49.367	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.070	-0.062	46.312	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.826	0.906	48.117	0.057	0.057	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.746	-0.842	50.470	-0.056	-0.056	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.838	0.919	44.641	0.074	0.074	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.001	-0.001	41.968	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.067	0.051	46.465	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.816	0.898	42.567	0.083	0.083	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.797	-0.878	46.446	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.033	-0.005	46.235	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.035	0.015	46.164	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.019	-0.018	46.946	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.005	0.021	47.764	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.000	-0.002	50.255	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.788	-0.890	50.025	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.952	-0.981	53.482	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.037	-0.020	56.758	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.038	-0.001	55.708	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.813	-0.910	57.815	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.010	-0.009	57.284	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.012	0.005	57.686	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.808	0.896	56.492	0.054	0.054	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.030	0.021	52.599	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.847	-0.927	53.999	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	216	HIS	0	-0.023	-0.009	55.248	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.794	-0.893	53.024	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.017	-0.005	49.786	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.775	0.869	51.510	0.053	0.053	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.055	-0.033	53.858	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.034	0.003	47.774	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.048	0.025	49.630	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.041	-0.024	45.127	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.048	-0.024	41.406	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.023	-0.028	45.939	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.802	-0.879	49.108	-0.068	-0.068	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.872	-0.926	47.556	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	228	TYR	0	-0.044	-0.022	44.803	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.823	-0.895	50.364	-0.054	-0.054	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.009	-0.004	49.621	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.038	-0.023	50.946	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.002	-0.011	50.883	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	HIS	0	-0.004	0.006	50.476	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.018	-0.002	51.491	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.020	0.002	47.883	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.017	-0.055	51.446	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.792	-0.920	45.864	-0.073	-0.073	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.792	-0.884	45.798	-0.063	-0.063	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.829	-0.864	46.607	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.007	0.009	43.923	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.806	0.896	41.698	0.061	0.061	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.056	-0.031	41.955	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.068	-0.031	43.375	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	HIS	0	0.026	0.031	41.760	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.015	-0.027	37.886	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.043	-0.003	35.921	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	MET	0	-0.012	-0.014	32.883	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.037	0.028	33.703	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	249	HIS	0	0.015	-0.016	33.792	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.044	0.019	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.038	0.033	35.352	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.019	-0.013	36.284	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.039	0.013	34.144	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	ILE	0	0.005	-0.011	37.008	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.774	0.872	39.543	0.078	0.078	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.006	0.018	41.105	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.052	0.000	44.484	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.872	0.951	45.637	0.047	0.047	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.006	-0.003	46.321	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.901	-0.963	47.577	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.969	-0.978	50.119	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	262	GLY	0	-0.066	-0.029	51.314	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	HIS	0	-0.006	0.001	48.533	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.845	0.908	48.295	0.044	0.044	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.007	0.020	43.220	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.015	-0.022	41.957	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.008	0.014	36.108	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.774	-0.868	37.517	-0.082	-0.082	0.000	0.000	0.000	0.000
268	A	269	PHE	0	-0.032	-0.004	28.524	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.012	-0.006	33.995	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.021	-0.006	29.364	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.025	-0.016	33.027	0.007	0.007	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.001	0.013	29.237	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.859	-0.933	32.223	-0.095	-0.095	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.040	-0.031	29.255	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	ASN	0	0.084	0.048	29.081	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	277	PRO	0	-0.002	0.012	27.438	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.025	0.040	24.858	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	279	PHE	0	0.030	0.036	23.959	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.007	-0.009	24.139	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.004	-0.032	21.343	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.015	-0.023	19.860	-0.053	-0.053	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.004	0.008	19.262	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	284	LEU	0	-0.002	-0.005	19.352	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	285	VAL	0	0.017	0.004	14.341	-0.067	-0.067	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.011	-0.003	14.667	-0.107	-0.107	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.038	-0.008	15.365	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.013	0.016	13.237	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.737	0.820	10.144	0.730	0.730	0.000	0.000	0.000	0.000
289	A	290	ALA	0	-0.002	-0.003	11.229	-0.081	-0.081	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.044	0.015	13.553	0.017	0.017	0.000	0.000	0.000	0.000
291	A	292	TYR	0	0.009	0.007	4.146	-0.415	-0.307	-0.001	-0.027	-0.080	0.000
292	A	293	ARG	1	0.863	0.915	9.145	0.843	0.843	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.025	-0.002	10.575	0.125	0.125	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.018	0.014	11.593	0.055	0.055	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.026	-0.016	5.455	0.329	0.329	0.000	0.000	0.000	0.000
296	A	297	ASN	0	-0.088	-0.036	10.422	0.159	0.159	0.000	0.000	0.000	0.000
297	A	298	GLY	0	-0.024	-0.006	13.667	0.064	0.064	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.856	-0.912	15.697	-0.261	-0.261	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.800	0.871	16.692	0.152	0.152	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.049	0.034	19.168	0.017	0.017	0.000	0.000	0.000	0.000
301	A	302	ALA	0	-0.035	-0.019	21.020	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.784	0.889	20.098	0.293	0.293	0.000	0.000	0.000	0.000
303	A	304	THR	0	0.005	-0.023	22.964	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	305	VAL	0	0.014	-0.013	22.963	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.029	-0.018	24.002	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.837	-0.879	22.715	-0.210	-0.210	0.000	0.000	0.000	0.000
307	A	308	ILE	0	-0.027	-0.011	18.085	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	309	PRO	0	0.018	0.017	19.217	0.012	0.012	0.000	0.000	0.000	0.000
309	A	310	PHE	0	0.066	0.004	18.995	-0.035	-0.035	0.000	0.000	0.000	0.000
310	A	311	GLY	0	-0.016	-0.002	17.973	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.020	-0.014	14.068	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	313	LEU	0	0.028	0.031	13.826	-0.114	-0.114	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.005	0.019	15.221	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	315	PRO	0	0.016	0.007	11.058	-0.071	-0.071	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.791	0.880	11.338	0.119	0.119	0.000	0.000	0.000	0.000
316	A	317	SER	0	0.031	0.002	13.718	-0.058	-0.058	0.000	0.000	0.000	0.000
317	A	318	PRO	0	0.047	0.002	14.593	0.006	0.006	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.792	-0.882	17.335	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.819	-0.879	15.790	0.046	0.046	0.000	0.000	0.000	0.000
320	A	321	LEU	0	0.004	0.002	17.403	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.806	0.877	20.353	0.056	0.056	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.817	0.905	19.464	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.887	-0.915	20.204	-0.038	-0.038	0.000	0.000	0.000	0.000
324	A	325	LEU	0	0.014	-0.002	21.253	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.019	0.015	24.746	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.023	0.004	26.894	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.935	0.982	28.710	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)