FMO DATABASE

FMODB ID: VQ8J1

Calculation Name: 2O57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O57

Chain ID: A

ChEMBL ID:

UniProt ID:

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4095696.353004
FMO2-HF: Nuclear repulsion	3983232.093666
FMO2-HF: Total energy	-112464.259338
FMO2-MP2: Total energy	-112791.05793

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:16:SER)

Summations of interaction energy for fragment #1(A:16: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.
-2.442	0.967	0.349	-1.385	-2.374	-0.002

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.002

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	18	THR	0	0.018	0.010	3.322	-3.109	-0.998	0.027	-0.941	-1.197	-0.001
4	A	19	VAL	0	0.023	0.016	2.819	-0.919	0.151	0.323	-0.373	-1.021	-0.001
5	A	20	LYS	1	0.876	0.923	4.036	1.737	1.965	-0.001	-0.071	-0.156	0.000
6	A	21	ASP	-1	-0.798	-0.901	5.994	0.172	0.172	0.000	0.000	0.000	0.000
7	A	22	ASN	0	-0.020	-0.024	7.607	0.240	0.240	0.000	0.000	0.000	0.000
8	A	23	ALA	0	-0.006	0.005	8.331	0.129	0.129	0.000	0.000	0.000	0.000
9	A	24	GLU	-1	-0.858	-0.919	10.023	-0.774	-0.774	0.000	0.000	0.000	0.000
10	A	25	ILE	0	-0.041	-0.016	11.876	0.090	0.090	0.000	0.000	0.000	0.000
11	A	26	TYR	0	-0.020	0.000	13.005	0.059	0.059	0.000	0.000	0.000	0.000
12	A	27	TYR	0	0.010	0.004	12.223	0.003	0.003	0.000	0.000	0.000	0.000
13	A	28	ASP	-1	-0.877	-0.910	16.573	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	29	ASP	-1	-0.890	-0.954	17.739	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.909	-0.967	15.910	-0.248	-0.248	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.905	-0.982	19.242	-0.192	-0.192	0.000	0.000	0.000	0.000
17	A	32	SER	0	-0.010	-0.015	21.917	0.021	0.021	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.808	-0.866	22.140	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.887	0.948	19.052	0.233	0.233	0.000	0.000	0.000	0.000
20	A	35	PHE	0	0.003	-0.006	24.999	0.009	0.009	0.000	0.000	0.000	0.000
21	A	36	TYR	0	0.009	-0.011	26.959	0.010	0.010	0.000	0.000	0.000	0.000
22	A	37	PHE	0	-0.021	-0.011	26.833	0.006	0.006	0.000	0.000	0.000	0.000
23	A	38	HIS	0	-0.083	-0.048	28.784	0.000	0.000	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.050	-0.017	30.663	0.005	0.005	0.000	0.000	0.000	0.000
25	A	40	TRP	0	0.002	-0.010	31.794	0.004	0.004	0.000	0.000	0.000	0.000
26	A	41	GLY	0	0.027	0.025	31.262	0.004	0.004	0.000	0.000	0.000	0.000
27	A	42	GLY	0	-0.016	-0.026	30.029	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.940	-0.970	31.073	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	44	ASP	-1	-0.773	-0.888	28.549	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	45	ILE	0	-0.010	0.005	31.116	0.004	0.004	0.000	0.000	0.000	0.000
31	A	46	HIS	0	0.000	0.005	30.070	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	47	VAL	0	-0.029	-0.020	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	48	GLY	0	0.059	0.048	34.844	0.002	0.002	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.060	-0.007	38.349	0.003	0.003	0.000	0.000	0.000	0.000
35	A	50	TYR	0	0.010	-0.030	37.385	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	51	LYS	1	0.913	0.966	43.748	0.019	0.019	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.837	-0.931	47.433	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	53	PRO	0	-0.067	-0.027	49.431	0.001	0.001	0.000	0.000	0.000	0.000
39	A	54	VAL	0	0.085	0.029	43.015	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	55	ASP	-1	-0.915	-0.943	44.636	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	56	GLN	0	-0.075	-0.066	45.459	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	57	ASP	-1	-0.760	-0.814	44.307	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.893	-0.951	41.138	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	59	ILE	0	-0.025	-0.009	35.514	0.002	0.002	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.829	0.921	34.992	0.046	0.046	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.824	-0.911	39.044	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.035	0.021	40.039	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	SER	0	0.041	0.014	35.736	0.002	0.002	0.000	0.000	0.000	0.000
49	A	64	LEU	0	-0.002	0.007	37.969	0.002	0.002	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.670	0.793	40.279	0.024	0.024	0.000	0.000	0.000	0.000
51	A	66	THR	0	-0.039	-0.040	36.531	0.004	0.004	0.000	0.000	0.000	0.000
52	A	67	ASP	-1	-0.806	-0.887	36.390	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.804	-0.909	39.052	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	69	TRP	0	-0.050	-0.029	38.997	0.002	0.002	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.001	0.000	35.837	0.003	0.003	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.033	0.008	40.376	0.002	0.002	0.000	0.000	0.000	0.000
57	A	72	SER	0	-0.007	0.001	41.480	0.002	0.002	0.000	0.000	0.000	0.000
58	A	73	GLU	-1	-0.848	-0.900	42.023	0.004	0.004	0.000	0.000	0.000	0.000
59	A	74	LEU	0	0.039	0.009	38.259	0.002	0.002	0.000	0.000	0.000	0.000
60	A	75	ALA	0	0.039	0.036	42.231	0.002	0.002	0.000	0.000	0.000	0.000
61	A	76	MET	0	-0.035	-0.004	45.294	0.001	0.001	0.000	0.000	0.000	0.000
62	A	77	THR	0	-0.098	-0.068	43.109	0.002	0.002	0.000	0.000	0.000	0.000
63	A	78	GLY	0	-0.005	-0.003	45.880	0.002	0.002	0.000	0.000	0.000	0.000
64	A	79	VAL	0	0.020	0.013	40.748	0.000	0.000	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.033	0.002	40.063	0.000	0.000	0.000	0.000	0.000	0.000
66	A	81	GLN	0	-0.029	-0.014	43.573	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	82	ARG	1	0.985	0.981	43.958	0.007	0.007	0.000	0.000	0.000	0.000
68	A	83	GLN	0	-0.051	-0.036	42.228	0.002	0.002	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.017	0.026	41.400	0.002	0.002	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.879	0.922	33.146	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	86	GLY	0	0.025	0.004	35.421	0.003	0.003	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.043	-0.023	27.850	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.876	-0.963	29.945	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.011	-0.005	25.681	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	90	GLY	0	0.038	0.012	24.257	0.000	0.000	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.016	-0.004	25.311	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.053	0.054	24.876	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	93	TYR	0	-0.091	-0.110	24.172	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	94	GLY	0	0.034	0.026	27.810	0.001	0.001	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.020	-0.009	30.236	0.004	0.004	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.042	0.025	32.614	0.003	0.003	0.000	0.000	0.000	0.000
82	A	97	ALA	0	0.062	0.027	32.124	0.003	0.003	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.800	0.878	30.935	0.047	0.047	0.000	0.000	0.000	0.000
84	A	99	PHE	0	-0.032	-0.004	36.310	0.002	0.002	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.024	0.000	35.867	0.002	0.002	0.000	0.000	0.000	0.000
86	A	101	VAL	0	-0.016	0.001	36.895	0.002	0.002	0.000	0.000	0.000	0.000
87	A	102	ARG	1	0.906	0.946	39.359	0.029	0.029	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.775	0.898	42.001	0.014	0.014	0.000	0.000	0.000	0.000
89	A	104	PHE	0	0.002	-0.013	41.784	0.001	0.001	0.000	0.000	0.000	0.000
90	A	105	GLY	0	-0.042	-0.015	42.966	0.002	0.002	0.000	0.000	0.000	0.000
91	A	106	VAL	0	-0.020	0.009	38.753	0.001	0.001	0.000	0.000	0.000	0.000
92	A	107	SER	0	0.000	0.000	36.898	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	108	ILE	0	-0.021	-0.011	32.029	0.003	0.003	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.785	-0.846	29.545	0.003	0.003	0.000	0.000	0.000	0.000
95	A	110	CYS	0	-0.005	0.008	27.327	0.001	0.001	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.023	0.002	22.503	0.001	0.001	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.012	-0.036	22.083	0.003	0.003	0.000	0.000	0.000	0.000
98	A	113	ILE	0	0.072	0.035	15.397	0.004	0.004	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.049	0.034	16.818	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	115	PRO	0	0.013	-0.002	15.383	0.010	0.010	0.000	0.000	0.000	0.000
101	A	116	VAL	0	0.005	-0.002	18.024	0.007	0.007	0.000	0.000	0.000	0.000
102	A	117	GLN	0	0.050	0.022	20.509	0.015	0.015	0.000	0.000	0.000	0.000
103	A	118	ASN	0	-0.006	-0.004	21.036	0.006	0.006	0.000	0.000	0.000	0.000
104	A	119	LYS	1	0.845	0.906	21.751	0.072	0.072	0.000	0.000	0.000	0.000
105	A	120	ARG	1	0.938	0.979	23.642	0.125	0.125	0.000	0.000	0.000	0.000
106	A	121	ASN	0	0.012	0.022	26.336	0.009	0.009	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.805	-0.896	24.877	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.916	-0.943	27.041	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	124	TYR	0	-0.002	-0.009	29.329	0.002	0.002	0.000	0.000	0.000	0.000
110	A	125	ASN	0	0.024	0.006	30.874	0.004	0.004	0.000	0.000	0.000	0.000
111	A	126	ASN	0	-0.050	-0.033	31.569	0.006	0.006	0.000	0.000	0.000	0.000
112	A	127	GLN	0	-0.035	-0.012	33.365	0.004	0.004	0.000	0.000	0.000	0.000
113	A	128	ALA	0	-0.088	-0.036	36.401	0.002	0.002	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.015	0.015	37.968	0.003	0.003	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.037	-0.039	36.670	0.003	0.003	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.010	0.001	34.258	0.002	0.002	0.000	0.000	0.000	0.000
117	A	132	ASP	-1	-0.918	-0.945	34.948	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	133	ASN	0	-0.115	-0.065	37.206	0.003	0.003	0.000	0.000	0.000	0.000
119	A	134	ILE	0	-0.008	-0.002	31.298	0.002	0.002	0.000	0.000	0.000	0.000
120	A	135	THR	0	-0.033	-0.013	29.924	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	136	VAL	0	0.001	-0.001	24.758	0.001	0.001	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.863	0.937	24.134	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	138	TYR	0	0.004	-0.003	14.044	0.008	0.008	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.017	-0.004	18.600	0.015	0.015	0.000	0.000	0.000	0.000
125	A	140	SER	0	0.021	0.013	17.269	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	141	PHE	0	0.031	-0.002	19.373	0.005	0.005	0.000	0.000	0.000	0.000
127	A	142	LEU	0	-0.031	-0.017	17.428	0.004	0.004	0.000	0.000	0.000	0.000
128	A	143	GLU	-1	-0.967	-0.986	19.099	0.150	0.150	0.000	0.000	0.000	0.000
129	A	144	ILE	0	0.008	0.018	21.440	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	145	PRO	0	-0.018	0.013	22.438	0.005	0.005	0.000	0.000	0.000	0.000
131	A	146	CYS	0	-0.074	-0.058	24.353	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.885	-0.936	28.136	0.046	0.046	0.000	0.000	0.000	0.000
133	A	148	ASP	-1	-0.841	-0.920	30.791	0.057	0.057	0.000	0.000	0.000	0.000
134	A	149	ASN	0	-0.123	-0.068	32.732	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	150	SER	0	0.040	0.018	32.662	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	151	TYR	0	-0.088	-0.071	30.504	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.829	-0.889	35.707	0.015	0.015	0.000	0.000	0.000	0.000
138	A	153	PHE	0	0.004	-0.008	36.595	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	ILE	0	0.031	0.018	30.739	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	TRP	0	-0.042	-0.011	32.217	0.003	0.003	0.000	0.000	0.000	0.000
141	A	156	SER	0	-0.018	-0.035	28.174	0.000	0.000	0.000	0.000	0.000	0.000
142	A	157	GLN	0	0.012	-0.009	30.257	0.002	0.002	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.796	-0.885	29.169	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.049	0.036	24.989	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	160	PHE	0	-0.026	-0.028	24.100	0.003	0.003	0.000	0.000	0.000	0.000
146	A	161	LEU	0	-0.025	-0.008	24.530	0.008	0.008	0.000	0.000	0.000	0.000
147	A	162	HIS	0	0.060	0.013	20.154	0.007	0.007	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.042	-0.007	19.707	0.003	0.003	0.000	0.000	0.000	0.000
149	A	164	PRO	0	-0.002	0.012	16.854	0.005	0.005	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.860	-0.952	20.201	0.112	0.112	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.911	0.946	21.835	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.011	0.017	25.168	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	168	LYS	1	0.893	0.951	21.746	-0.106	-0.106	0.000	0.000	0.000	0.000
154	A	169	VAL	0	0.008	0.010	23.239	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	170	PHE	0	0.017	0.001	25.308	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	171	GLN	0	0.019	0.000	26.773	0.001	0.001	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.800	-0.859	23.966	0.075	0.075	0.000	0.000	0.000	0.000
158	A	173	CYS	0	-0.014	-0.018	27.431	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	174	ALA	0	-0.001	-0.004	30.026	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	175	ARG	1	0.753	0.866	25.879	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	176	VAL	0	0.025	0.013	28.595	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	177	LEU	0	-0.007	0.026	31.748	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	178	LYS	1	0.868	0.923	34.948	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.023	0.001	38.218	0.000	0.000	0.000	0.000	0.000	0.000
165	A	180	ARG	1	0.860	0.928	40.756	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.100	0.069	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	182	VAL	0	-0.047	-0.033	39.049	0.002	0.002	0.000	0.000	0.000	0.000
168	A	183	MET	0	-0.009	0.007	31.904	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	184	ALA	0	-0.006	-0.008	35.710	0.001	0.001	0.000	0.000	0.000	0.000
170	A	185	ILE	0	0.002	-0.001	31.301	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	186	THR	0	-0.008	-0.034	32.534	0.000	0.000	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.742	-0.851	28.370	0.005	0.005	0.000	0.000	0.000	0.000
173	A	188	PRO	0	-0.019	0.015	29.086	0.003	0.003	0.000	0.000	0.000	0.000
174	A	189	MET	0	-0.086	-0.009	29.941	0.005	0.005	0.000	0.000	0.000	0.000
175	A	190	LYS	1	0.838	0.912	30.202	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	191	GLU	-1	-0.838	-0.940	33.135	0.012	0.012	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.833	-0.904	35.972	0.030	0.030	0.000	0.000	0.000	0.000
178	A	193	GLY	0	-0.035	-0.021	36.771	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	194	ILE	0	-0.029	0.016	33.552	0.000	0.000	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.746	-0.849	32.284	0.054	0.054	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.965	0.974	27.261	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	197	SER	0	-0.056	-0.056	29.982	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	198	SER	0	-0.100	-0.049	31.401	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	199	ILE	0	0.012	-0.007	29.498	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	200	GLN	0	0.021	0.006	25.002	0.001	0.001	0.000	0.000	0.000	0.000
186	A	201	PRO	0	0.011	0.014	26.866	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	202	ILE	0	0.033	0.017	27.024	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	203	LEU	0	-0.036	0.004	24.683	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	204	ASP	-1	-0.843	-0.910	22.776	0.024	0.024	0.000	0.000	0.000	0.000
190	A	205	ARG	1	0.805	0.915	22.192	0.049	0.049	0.000	0.000	0.000	0.000
191	A	206	ILE	0	-0.034	-0.037	22.413	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.828	0.935	17.627	0.103	0.103	0.000	0.000	0.000	0.000
193	A	208	LEU	0	0.007	0.004	18.967	0.007	0.007	0.000	0.000	0.000	0.000
194	A	209	HIS	0	-0.010	-0.015	18.109	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	210	ASP	-1	-0.816	-0.907	22.403	0.046	0.046	0.000	0.000	0.000	0.000
196	A	211	MET	0	-0.037	-0.014	24.826	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	212	GLY	0	0.015	0.008	27.458	0.006	0.006	0.000	0.000	0.000	0.000
198	A	213	SER	0	0.021	-0.021	29.312	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	214	LEU	0	0.065	0.018	33.141	0.003	0.003	0.000	0.000	0.000	0.000
200	A	215	GLY	0	-0.015	-0.009	36.023	0.002	0.002	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.038	-0.015	28.751	0.003	0.003	0.000	0.000	0.000	0.000
202	A	217	TYR	0	-0.003	-0.051	28.278	0.006	0.006	0.000	0.000	0.000	0.000
203	A	218	ARG	1	0.972	1.000	32.919	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	219	SER	0	-0.049	-0.022	34.399	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	LEU	0	0.015	0.007	28.594	0.002	0.002	0.000	0.000	0.000	0.000
206	A	221	ALA	0	0.045	0.026	32.484	0.002	0.002	0.000	0.000	0.000	0.000
207	A	222	LYS	1	0.917	0.961	34.194	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	223	GLU	-1	-0.961	-0.983	31.567	0.071	0.071	0.000	0.000	0.000	0.000
209	A	224	CYS	0	-0.061	-0.016	31.477	0.004	0.004	0.000	0.000	0.000	0.000
210	A	225	GLY	0	-0.010	0.000	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	226	LEU	0	-0.057	-0.028	33.368	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	227	VAL	0	-0.025	-0.002	37.520	0.001	0.001	0.000	0.000	0.000	0.000
213	A	228	THR	0	0.017	-0.007	38.920	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	229	LEU	0	-0.092	-0.044	40.546	0.000	0.000	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.813	0.889	41.850	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	231	THR	0	-0.014	-0.006	39.233	0.002	0.002	0.000	0.000	0.000	0.000
217	A	232	PHE	0	-0.033	-0.007	39.923	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	233	SER	0	0.018	0.019	39.208	0.000	0.000	0.000	0.000	0.000	0.000
219	A	234	ARG	1	0.875	0.955	39.201	0.004	0.004	0.000	0.000	0.000	0.000
220	A	235	PRO	0	0.084	0.035	38.863	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	236	ASP	-1	-0.881	-0.943	39.928	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	237	SER	0	0.004	-0.029	38.671	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	238	LEU	0	-0.049	0.001	33.149	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	239	VAL	0	-0.020	-0.010	36.475	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	240	HIS	0	0.017	0.020	38.708	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	241	HIS	0	0.088	0.072	32.785	0.000	0.000	0.000	0.000	0.000	0.000
227	A	242	TYR	0	0.027	0.003	30.112	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	243	SER	0	-0.051	-0.042	34.892	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.787	0.890	37.836	0.029	0.029	0.000	0.000	0.000	0.000
230	A	245	VAL	0	0.045	0.027	31.301	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.781	0.885	33.618	0.036	0.036	0.000	0.000	0.000	0.000
232	A	247	ALA	0	-0.023	-0.017	34.728	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	248	GLU	-1	-0.720	-0.832	35.137	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.021	-0.012	29.435	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	250	ILE	0	-0.082	-0.052	33.337	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.828	0.900	35.942	0.048	0.048	0.000	0.000	0.000	0.000
237	A	252	ARG	1	0.800	0.889	33.738	0.065	0.065	0.000	0.000	0.000	0.000
238	A	253	SER	0	-0.030	-0.015	32.771	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	254	SER	0	0.017	-0.014	32.515	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.844	-0.894	33.588	-0.079	-0.079	0.000	0.000	0.000	0.000
241	A	256	ILE	0	0.035	0.022	29.315	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.024	0.001	28.525	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	258	SER	0	-0.057	-0.032	27.803	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	259	PHE	0	-0.016	-0.014	24.549	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	260	CYS	0	0.018	0.045	23.819	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	261	SER	0	0.058	0.034	23.167	0.018	0.018	0.000	0.000	0.000	0.000
247	A	262	PRO	0	0.063	0.008	25.694	0.008	0.008	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.949	-0.972	23.811	-0.145	-0.145	0.000	0.000	0.000	0.000
249	A	264	PHE	0	0.027	0.020	22.149	0.011	0.011	0.000	0.000	0.000	0.000
250	A	265	GLN	0	-0.013	0.007	24.343	0.021	0.021	0.000	0.000	0.000	0.000
251	A	266	ALA	0	-0.054	-0.019	27.960	0.011	0.011	0.000	0.000	0.000	0.000
252	A	267	ASN	0	0.043	0.019	22.682	0.027	0.027	0.000	0.000	0.000	0.000
253	A	268	MET	0	0.025	0.036	25.929	0.008	0.008	0.000	0.000	0.000	0.000
254	A	269	LYS	1	0.957	0.974	26.955	0.075	0.075	0.000	0.000	0.000	0.000
255	A	270	ARG	1	0.915	0.949	26.595	0.079	0.079	0.000	0.000	0.000	0.000
256	A	271	GLY	0	0.049	0.018	27.465	0.007	0.007	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.041	-0.017	28.382	0.007	0.007	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.803	-0.907	31.261	-0.038	-0.038	0.000	0.000	0.000	0.000
259	A	274	HIS	0	0.014	0.012	29.194	0.004	0.004	0.000	0.000	0.000	0.000
260	A	275	TRP	0	0.058	0.023	27.409	0.008	0.008	0.000	0.000	0.000	0.000
261	A	276	ILE	0	-0.058	-0.016	32.752	0.004	0.004	0.000	0.000	0.000	0.000
262	A	277	GLU	-1	-0.955	-0.986	35.360	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	278	GLY	0	0.019	-0.002	34.772	0.003	0.003	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.015	0.007	35.793	0.003	0.003	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.916	0.947	37.894	0.019	0.019	0.000	0.000	0.000	0.000
266	A	281	ALA	0	-0.068	-0.016	38.413	0.001	0.001	0.000	0.000	0.000	0.000
267	A	282	GLY	0	-0.002	0.010	40.301	0.002	0.002	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.852	0.917	35.311	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	284	LEU	0	-0.024	0.001	31.794	0.003	0.003	0.000	0.000	0.000	0.000
270	A	285	THR	0	0.000	-0.028	34.646	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	286	TRP	0	-0.024	-0.030	33.372	0.000	0.000	0.000	0.000	0.000	0.000
272	A	287	GLY	0	0.015	0.004	34.495	0.001	0.001	0.000	0.000	0.000	0.000
273	A	288	GLY	0	0.036	0.014	35.237	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	289	MET	0	-0.091	-0.046	35.334	0.003	0.003	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.025	0.026	37.143	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	291	PHE	0	0.019	-0.007	34.260	0.002	0.002	0.000	0.000	0.000	0.000
277	A	292	ARG	1	0.826	0.907	38.654	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.856	0.944	35.118	-0.037	-0.037	0.000	0.000	0.000	0.000
279	A	294	SER	0	-0.031	-0.038	39.144	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.792	-0.875	41.795	0.033	0.033	0.000	0.000	0.000	0.000
281	A	296	LYS	1	0.783	0.876	43.651	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	297	ILE	0	0.039	0.030	45.269	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)