FMO DATABASE

FMODB ID: 437QN

Calculation Name: 3QOD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QOD

Chain ID: A

ChEMBL ID:

UniProt ID: Q2ACK9

Base Structure: X-ray

Registration Date: 2023-06-20

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	296
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3820819.338877
FMO2-HF: Nuclear repulsion	3698381.759803
FMO2-HF: Total energy	-122437.579073
FMO2-MP2: Total energy	-122789.064876

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.
-3.541	0.286	0.659	-1.744	-2.742	-0.005

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 : 0.046 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ASP	-1	-0.824	-0.904	3.071	-6.853	-4.128	0.049	-1.273	-1.501	-0.004
4	A	5	VAL	0	-0.010	-0.007	2.731	0.402	1.305	0.611	-0.458	-1.056	-0.001
5	A	6	ASP	-1	-0.899	-0.937	4.864	-1.004	-0.805	-0.001	-0.013	-0.185	0.000
6	A	7	LEU	0	0.034	0.008	6.730	0.771	0.771	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.029	-0.006	7.750	0.400	0.400	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.936	0.962	8.472	1.282	1.282	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.900	0.946	10.786	0.938	0.938	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.030	-0.018	12.556	0.151	0.151	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.022	0.016	13.874	0.098	0.098	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.042	-0.006	12.496	0.068	0.068	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.009	-0.030	15.704	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.049	0.000	15.596	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.011	-0.003	16.292	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.807	-0.875	16.316	-0.406	-0.406	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.015	-0.012	9.425	0.066	0.066	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.004	0.002	12.582	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.006	0.003	14.922	0.038	0.038	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.007	-0.005	11.370	0.029	0.029	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.025	-0.024	6.744	0.198	0.198	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.007	0.013	11.851	0.084	0.084	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.012	-0.001	14.615	0.053	0.053	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.046	-0.035	7.489	0.067	0.067	0.000	0.000	0.000	0.000
25	A	26	SER	0	0.019	0.009	12.729	0.058	0.058	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.013	0.014	14.877	0.039	0.039	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.038	-0.017	16.605	0.018	0.018	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.882	0.955	10.412	0.033	0.033	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.015	0.002	13.640	0.032	0.032	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.008	-0.013	15.593	0.010	0.010	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.000	0.019	18.199	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	HIS	0	0.001	-0.017	19.889	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.864	0.922	21.173	0.050	0.050	0.000	0.000	0.000	0.000
34	A	35	HIS	0	0.047	0.004	21.155	0.008	0.008	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.044	0.016	22.957	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.029	0.022	25.370	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.003	0.008	18.375	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.004	-0.005	22.424	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.816	-0.893	24.985	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.044	-0.015	24.528	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.025	0.015	23.415	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.005	-0.003	25.425	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.012	-0.036	28.927	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.046	0.019	26.895	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.030	-0.012	28.561	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.790	0.888	30.033	0.093	0.093	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.011	-0.005	31.654	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.009	0.010	30.792	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.007	0.003	32.918	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.017	-0.007	35.906	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	MET	0	0.022	0.007	34.991	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.023	-0.014	36.107	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.052	-0.041	38.357	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.072	-0.029	39.806	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.898	-0.931	38.777	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.067	-0.037	40.907	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.013	-0.008	43.989	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.012	0.016	45.075	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.025	0.020	46.109	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.042	0.010	44.505	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.941	0.965	43.907	0.057	0.057	0.000	0.000	0.000	0.000
62	A	63	MET	0	0.000	0.006	44.082	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.044	0.012	39.469	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.008	-0.005	39.506	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.001	-0.011	39.478	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.000	0.006	38.029	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.012	0.016	33.680	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.007	0.013	35.138	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.012	-0.004	34.883	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.779	-0.862	38.654	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.028	-0.015	41.984	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.925	0.960	44.441	0.059	0.059	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.889	0.922	38.020	0.089	0.089	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.020	0.018	39.838	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.783	0.872	41.372	0.056	0.056	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.026	0.016	41.777	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.030	0.011	36.720	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.002	-0.010	39.396	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.820	-0.883	41.264	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.850	-0.910	36.987	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.030	0.016	36.092	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.933	0.975	38.731	0.057	0.057	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.016	0.026	41.898	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.019	0.008	37.944	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.068	-0.023	37.407	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.067	-0.068	39.906	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.833	-0.904	43.558	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.000	0.009	40.906	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.773	0.883	39.993	0.046	0.046	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.017	-0.019	35.176	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.022	0.008	33.257	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.866	0.934	28.770	0.086	0.086	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.011	0.000	26.811	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.015	0.007	21.194	0.007	0.007	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.021	0.006	25.395	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.067	-0.050	24.458	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.013	-0.005	17.542	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.726	-0.822	22.829	0.028	0.028	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.022	0.008	24.862	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.993	0.981	27.801	0.034	0.034	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.024	0.006	28.611	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.038	0.020	28.337	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.007	-0.003	32.891	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.005	-0.003	36.135	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.010	0.012	33.972	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.002	0.000	36.764	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.070	-0.044	39.693	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.052	0.014	37.930	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	TRP	0	0.002	-0.003	36.573	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.067	-0.044	41.129	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.907	-0.915	43.899	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.799	0.887	40.803	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.034	-0.022	38.816	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.048	0.037	44.856	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	TRP	0	-0.055	-0.045	47.975	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.846	0.892	50.224	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.040	0.014	53.888	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.009	0.017	55.763	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.919	0.971	52.584	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.008	0.003	51.042	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.849	0.923	46.625	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.078	0.051	44.929	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.027	0.026	45.652	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.047	0.018	47.378	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.023	-0.038	47.824	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.009	-0.008	45.309	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.043	0.047	44.032	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.052	0.027	48.066	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.029	0.000	51.028	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.927	-0.955	53.323	0.032	0.032	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.841	-0.932	46.230	0.048	0.048	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.826	0.907	47.901	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.949	0.963	48.468	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.014	0.002	48.564	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.021	0.007	43.437	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.858	-0.946	45.495	0.031	0.031	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.033	-0.011	47.592	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.818	0.905	43.770	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.007	0.021	43.024	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.007	-0.002	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.007	-0.002	45.464	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.040	-0.014	47.372	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.023	0.009	42.743	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.047	0.023	43.474	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.809	-0.870	46.462	0.018	0.018	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.015	-0.013	44.135	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.103	-0.043	43.773	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.001	-0.002	42.061	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.038	0.012	37.255	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.027	-0.035	37.404	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.001	-0.027	32.101	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.011	0.016	33.163	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.765	-0.855	34.925	0.034	0.034	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.032	0.016	31.929	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.018	0.007	28.778	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.855	-0.910	32.438	0.017	0.017	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.036	0.019	35.166	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.019	-0.003	29.206	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.839	-0.914	30.906	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.017	0.018	32.511	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.033	-0.018	33.519	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.003	0.000	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.835	0.909	31.526	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.975	0.998	33.718	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.127	-0.068	31.835	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.006	0.004	29.096	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.916	-0.976	32.965	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.945	-0.957	36.180	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.029	-0.001	30.408	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.032	0.014	32.898	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.947	0.966	32.398	0.054	0.054	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.836	-0.906	30.119	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.128	-0.093	28.221	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.003	0.011	27.941	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.009	0.006	23.483	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.021	0.002	25.592	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.011	0.025	25.668	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.010	0.006	20.829	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.880	-0.955	21.563	0.104	0.104	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.020	0.012	18.432	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.012	0.014	20.362	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.024	0.001	22.609	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.881	-0.928	21.057	0.159	0.159	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.012	-0.003	21.169	0.010	0.010	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.013	-0.006	23.146	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.881	0.946	26.741	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.770	0.862	20.356	-0.140	-0.140	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.786	0.879	24.647	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.001	-0.011	27.523	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.058	-0.027	29.087	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.012	-0.005	23.765	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.022	-0.002	29.688	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.021	0.011	32.302	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.067	-0.048	34.455	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.024	-0.012	33.793	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.006	-0.015	34.752	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.827	0.876	30.336	-0.091	-0.091	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.007	-0.004	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.775	-0.859	35.139	0.079	0.079	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.012	-0.004	37.993	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.022	0.007	40.022	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	TRP	0	-0.074	-0.035	41.799	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.002	0.015	37.736	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.030	-0.023	32.945	0.004	0.004	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.055	-0.010	33.332	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	PHE	0	-0.008	-0.007	36.640	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.006	-0.008	32.238	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.028	0.009	37.633	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.016	0.020	38.484	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.017	-0.001	37.804	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.857	0.948	36.226	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.005	0.004	40.547	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.013	-0.018	38.961	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.019	0.005	29.139	0.004	0.004	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.003	0.006	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.017	0.007	30.234	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.032	0.011	28.182	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.899	-0.947	27.094	0.008	0.008	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.881	-0.918	23.863	0.067	0.067	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.016	-0.018	21.133	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.780	-0.885	17.923	0.129	0.129	0.000	0.000	0.000	0.000
222	A	223	ARG	1	1.009	0.976	13.458	-0.120	-0.120	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.024	-0.013	13.580	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.012	0.005	14.785	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.047	0.025	18.156	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.008	0.001	11.233	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.022	0.008	15.820	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.840	-0.900	17.522	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.755	-0.867	18.609	-0.083	-0.083	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.049	-0.025	15.922	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.046	-0.023	18.273	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.790	0.873	21.507	0.070	0.070	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.041	0.010	19.139	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.024	-0.017	20.583	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.842	0.894	22.352	0.097	0.097	0.000	0.000	0.000	0.000
236	A	237	MET	0	0.031	0.024	25.204	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.033	-0.010	21.820	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.922	0.972	25.200	0.147	0.147	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.787	-0.868	27.734	-0.091	-0.091	0.000	0.000	0.000	0.000
240	A	241	TRP	0	0.066	0.023	26.255	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.019	0.000	27.496	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.900	-0.940	29.504	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.844	0.925	32.238	0.113	0.113	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.847	0.913	33.575	0.093	0.093	0.000	0.000	0.000	0.000
245	A	246	PRO	0	0.038	0.008	35.067	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.004	0.005	36.025	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	THR	0	-0.033	-0.008	30.834	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	MET	0	0.009	0.000	29.716	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.910	0.955	22.178	0.161	0.161	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.007	0.006	24.330	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.068	-0.044	18.860	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.862	-0.927	21.490	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.879	-0.911	18.074	-0.206	-0.206	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.022	-0.006	20.334	0.012	0.012	0.000	0.000	0.000	0.000
255	A	256	ASP	-1	-0.898	-0.938	19.795	0.018	0.018	0.000	0.000	0.000	0.000
256	A	257	ILE	0	-0.042	-0.039	19.340	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	LEU	0	0.031	0.027	20.369	0.016	0.016	0.000	0.000	0.000	0.000
258	A	259	PRO	0	-0.027	-0.039	18.747	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.886	-0.921	20.716	0.078	0.078	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.907	0.937	23.802	-0.059	-0.059	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.008	0.012	17.415	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.118	-0.091	21.173	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	GLN	0	-0.007	-0.005	22.458	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.064	0.037	22.470	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.903	0.957	18.131	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.800	-0.897	22.556	0.051	0.051	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.861	-0.921	25.688	0.012	0.012	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.039	-0.016	22.328	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.862	-0.913	25.068	0.009	0.009	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.836	-0.914	26.763	0.018	0.018	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.035	-0.023	29.687	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.040	-0.020	26.366	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.790	0.878	28.914	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	275	ALA	0	0.023	0.014	31.665	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	TRP	0	-0.079	-0.042	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.026	-0.002	31.838	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.916	-0.961	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.860	0.936	36.691	0.011	0.011	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.061	-0.031	36.577	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	HIS	0	0.002	0.016	36.905	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	282	GLN	0	-0.075	-0.050	38.761	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	ASP	-1	-0.894	-0.950	41.470	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.955	-0.961	41.795	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.011	0.019	42.320	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.089	-0.058	38.108	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	PRO	0	-0.015	0.012	34.899	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.012	-0.019	32.139	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.014	-0.014	26.894	0.003	0.003	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.002	-0.001	26.079	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	291	GLN	0	-0.049	-0.041	20.982	0.013	0.013	0.000	0.000	0.000	0.000
291	A	292	MET	0	0.023	0.008	21.245	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	293	VAL	0	-0.029	-0.016	14.780	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.042	0.016	16.300	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.003	-0.001	12.989	0.004	0.004	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.988	1.012	9.244	-0.228	-0.228	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.791	0.865	9.332	0.126	0.126	0.000	0.000	0.000	0.000

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