FMO DATABASE

FMODB ID: 72JVK

Calculation Name: 1OSP-O-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OSP

Chain ID: O

ChEMBL ID:

UniProt ID: P01867

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2693246.171197
FMO2-HF: Nuclear repulsion	2599410.634173
FMO2-HF: Total energy	-93835.537023
FMO2-MP2: Total energy	-94113.163824

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(O:23:SER)

Summations of interaction energy for fragment #1(O:23: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.
-21.384	-13.506	5.918	-6.398	-7.399	-0.06

Interaction energy analysis for fragmet #1(O:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.031

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	O	25	ASP	-1	-0.840	-0.927	3.600	-0.345	1.599	-0.005	-0.963	-0.976	0.001
4	O	26	GLU	-1	-0.896	-0.940	6.212	0.851	0.851	0.000	0.000	0.000	0.000
5	O	27	LYS	1	0.873	0.941	8.076	0.214	0.214	0.000	0.000	0.000	0.000
6	O	28	ASN	0	-0.025	-0.033	8.669	0.216	0.216	0.000	0.000	0.000	0.000
7	O	29	SER	0	-0.064	-0.045	6.782	-0.236	-0.236	0.000	0.000	0.000	0.000
8	O	30	VAL	0	0.018	0.026	9.163	0.177	0.177	0.000	0.000	0.000	0.000
9	O	31	SER	0	-0.023	-0.002	7.803	-0.012	-0.012	0.000	0.000	0.000	0.000
10	O	32	VAL	0	-0.013	-0.006	8.983	-0.070	-0.070	0.000	0.000	0.000	0.000
11	O	33	ASP	-1	-0.804	-0.889	10.912	0.997	0.997	0.000	0.000	0.000	0.000
12	O	34	LEU	0	-0.026	-0.022	11.743	-0.144	-0.144	0.000	0.000	0.000	0.000
13	O	35	PRO	0	0.007	-0.002	14.877	0.042	0.042	0.000	0.000	0.000	0.000
14	O	36	GLY	0	-0.047	-0.031	16.098	0.038	0.038	0.000	0.000	0.000	0.000
15	O	37	GLU	-1	-0.975	-0.978	15.083	0.762	0.762	0.000	0.000	0.000	0.000
16	O	38	MET	0	-0.043	-0.003	11.875	0.144	0.144	0.000	0.000	0.000	0.000
17	O	39	LYS	1	0.884	0.923	8.257	-1.326	-1.326	0.000	0.000	0.000	0.000
18	O	40	VAL	0	-0.031	-0.014	7.441	0.141	0.141	0.000	0.000	0.000	0.000
19	O	41	LEU	0	-0.020	-0.001	2.541	-0.508	-0.270	0.804	-0.240	-0.803	-0.002
20	O	42	VAL	0	0.019	0.008	6.636	-0.335	-0.335	0.000	0.000	0.000	0.000
21	O	43	SER	0	0.001	0.007	9.751	0.025	0.025	0.000	0.000	0.000	0.000
22	O	44	LYS	1	0.929	0.963	10.656	0.376	0.376	0.000	0.000	0.000	0.000
23	O	45	GLU	-1	-0.914	-0.951	13.601	-0.323	-0.323	0.000	0.000	0.000	0.000
24	O	46	LYS	1	0.886	0.962	14.015	0.220	0.220	0.000	0.000	0.000	0.000
25	O	47	ASN	0	0.107	0.048	13.545	0.080	0.080	0.000	0.000	0.000	0.000
26	O	48	LYS	1	0.918	0.932	15.401	0.739	0.739	0.000	0.000	0.000	0.000
27	O	49	ASP	-1	-0.907	-0.937	17.382	-0.542	-0.542	0.000	0.000	0.000	0.000
28	O	50	GLY	0	-0.080	-0.035	18.685	0.054	0.054	0.000	0.000	0.000	0.000
29	O	51	LYS	1	0.881	0.937	16.133	0.383	0.383	0.000	0.000	0.000	0.000
30	O	52	TYR	0	-0.019	-0.001	13.267	-0.053	-0.053	0.000	0.000	0.000	0.000
31	O	53	ASP	-1	-0.863	-0.938	8.764	-1.212	-1.212	0.000	0.000	0.000	0.000
32	O	54	LEU	0	-0.032	-0.023	8.762	0.105	0.105	0.000	0.000	0.000	0.000
33	O	55	ILE	0	0.023	0.003	2.288	-1.176	-0.476	1.072	-0.715	-1.057	0.001
34	O	56	ALA	0	0.050	0.032	5.732	0.591	0.591	0.000	0.000	0.000	0.000
35	O	57	THR	0	0.016	0.013	3.881	-0.667	-0.441	0.000	-0.055	-0.171	0.000
36	O	58	VAL	0	-0.005	-0.008	6.715	0.084	0.084	0.000	0.000	0.000	0.000
37	O	59	ASP	-1	-0.963	-0.988	10.377	0.277	0.277	0.000	0.000	0.000	0.000
38	O	60	LYS	1	0.929	0.956	8.625	-0.842	-0.842	0.000	0.000	0.000	0.000
39	O	61	LEU	0	-0.013	0.019	8.753	-0.230	-0.230	0.000	0.000	0.000	0.000
40	O	62	GLU	-1	-0.905	-0.952	2.142	-21.694	-16.924	4.047	-4.425	-4.392	-0.060
41	O	63	LEU	0	-0.065	-0.026	6.717	-0.239	-0.239	0.000	0.000	0.000	0.000
42	O	64	LYS	1	0.968	0.959	6.284	2.663	2.663	0.000	0.000	0.000	0.000
43	O	65	GLY	0	0.056	0.035	8.840	0.188	0.188	0.000	0.000	0.000	0.000
44	O	66	THR	0	-0.048	-0.014	10.753	-0.106	-0.106	0.000	0.000	0.000	0.000
45	O	67	SER	0	0.014	0.013	13.370	0.087	0.087	0.000	0.000	0.000	0.000
46	O	68	ASP	-1	-0.930	-0.963	16.186	-0.249	-0.249	0.000	0.000	0.000	0.000
47	O	69	LYS	1	0.898	0.956	18.320	0.090	0.090	0.000	0.000	0.000	0.000
48	O	70	ASN	0	-0.004	-0.007	15.271	-0.001	-0.001	0.000	0.000	0.000	0.000
49	O	71	ASN	0	0.038	0.030	15.265	-0.011	-0.011	0.000	0.000	0.000	0.000
50	O	72	GLY	0	0.068	0.027	12.676	0.065	0.065	0.000	0.000	0.000	0.000
51	O	73	SER	0	-0.073	-0.042	13.536	0.025	0.025	0.000	0.000	0.000	0.000
52	O	74	GLY	0	0.028	0.006	15.675	-0.065	-0.065	0.000	0.000	0.000	0.000
53	O	75	VAL	0	-0.034	-0.024	15.465	0.068	0.068	0.000	0.000	0.000	0.000
54	O	76	LEU	0	-0.022	0.003	8.598	-0.069	-0.069	0.000	0.000	0.000	0.000
55	O	77	GLU	-1	-0.938	-0.984	11.709	-0.246	-0.246	0.000	0.000	0.000	0.000
56	O	78	GLY	0	0.061	0.029	11.081	-0.196	-0.196	0.000	0.000	0.000	0.000
57	O	79	VAL	0	-0.075	-0.031	12.404	0.114	0.114	0.000	0.000	0.000	0.000
58	O	80	LYS	1	0.983	1.006	13.557	-0.127	-0.127	0.000	0.000	0.000	0.000
59	O	81	ALA	0	0.034	0.007	15.363	-0.038	-0.038	0.000	0.000	0.000	0.000
60	O	82	ASP	-1	-0.881	-0.946	16.564	-0.068	-0.068	0.000	0.000	0.000	0.000
61	O	83	LYS	1	0.928	0.961	18.494	0.203	0.203	0.000	0.000	0.000	0.000
62	O	84	CYS	0	0.015	0.018	19.298	-0.009	-0.009	0.000	0.000	0.000	0.000
63	O	85	LYS	1	0.828	0.938	17.501	0.221	0.221	0.000	0.000	0.000	0.000
64	O	86	VAL	0	-0.002	0.003	14.209	0.059	0.059	0.000	0.000	0.000	0.000
65	O	87	LYS	1	0.979	0.995	14.942	0.063	0.063	0.000	0.000	0.000	0.000
66	O	88	LEU	0	0.018	0.012	11.804	0.069	0.069	0.000	0.000	0.000	0.000
67	O	89	THR	0	-0.027	-0.014	15.130	-0.076	-0.076	0.000	0.000	0.000	0.000
68	O	90	ILE	0	-0.004	0.002	12.303	0.056	0.056	0.000	0.000	0.000	0.000
69	O	91	SER	0	-0.003	-0.011	16.878	-0.036	-0.036	0.000	0.000	0.000	0.000
70	O	92	ASP	-1	-0.851	-0.948	19.251	-0.009	-0.009	0.000	0.000	0.000	0.000
71	O	93	ASP	-1	-0.853	-0.921	20.724	0.088	0.088	0.000	0.000	0.000	0.000
72	O	94	LEU	0	-0.060	-0.037	15.755	0.024	0.024	0.000	0.000	0.000	0.000
73	O	95	GLY	0	-0.024	0.007	18.801	0.042	0.042	0.000	0.000	0.000	0.000
74	O	96	GLN	0	-0.051	-0.054	20.455	-0.001	-0.001	0.000	0.000	0.000	0.000
75	O	97	THR	0	0.018	0.028	15.475	-0.025	-0.025	0.000	0.000	0.000	0.000
76	O	98	THR	0	-0.011	-0.014	18.443	-0.001	-0.001	0.000	0.000	0.000	0.000
77	O	99	LEU	0	0.008	0.013	14.696	-0.019	-0.019	0.000	0.000	0.000	0.000
78	O	100	GLU	-1	-0.918	-0.973	18.201	-0.007	-0.007	0.000	0.000	0.000	0.000
79	O	101	VAL	0	0.023	0.022	17.989	-0.020	-0.020	0.000	0.000	0.000	0.000
80	O	102	PHE	0	-0.014	-0.016	20.056	0.014	0.014	0.000	0.000	0.000	0.000
81	O	103	LYS	1	0.942	0.969	21.610	0.027	0.027	0.000	0.000	0.000	0.000
82	O	104	GLU	-1	-0.931	-0.979	22.058	-0.178	-0.178	0.000	0.000	0.000	0.000
83	O	105	ASP	-1	-0.777	-0.901	23.110	-0.119	-0.119	0.000	0.000	0.000	0.000
84	O	106	GLY	0	-0.048	-0.030	22.393	-0.008	-0.008	0.000	0.000	0.000	0.000
85	O	107	LYS	1	0.888	0.947	23.211	0.129	0.129	0.000	0.000	0.000	0.000
86	O	108	THR	0	-0.025	-0.008	26.171	0.018	0.018	0.000	0.000	0.000	0.000
87	O	109	LEU	0	-0.007	0.002	23.666	-0.005	-0.005	0.000	0.000	0.000	0.000
88	O	110	VAL	0	-0.013	-0.003	23.358	0.004	0.004	0.000	0.000	0.000	0.000
89	O	111	SER	0	-0.050	-0.041	21.941	0.026	0.026	0.000	0.000	0.000	0.000
90	O	112	LYS	1	0.991	1.000	22.420	-0.055	-0.055	0.000	0.000	0.000	0.000
91	O	113	LYS	1	0.950	0.996	20.287	-0.296	-0.296	0.000	0.000	0.000	0.000
92	O	114	VAL	0	-0.018	0.002	20.840	0.008	0.008	0.000	0.000	0.000	0.000
93	O	115	THR	0	-0.005	-0.015	19.587	0.012	0.012	0.000	0.000	0.000	0.000
94	O	116	SER	0	0.015	0.014	21.169	-0.008	-0.008	0.000	0.000	0.000	0.000
95	O	117	LYS	1	1.003	0.996	21.087	-0.122	-0.122	0.000	0.000	0.000	0.000
96	O	118	ASP	-1	-0.888	-0.928	22.081	0.196	0.196	0.000	0.000	0.000	0.000
97	O	119	LYS	1	0.947	0.959	22.777	-0.325	-0.325	0.000	0.000	0.000	0.000
98	O	120	SER	0	-0.078	-0.027	24.085	-0.001	-0.001	0.000	0.000	0.000	0.000
99	O	121	SER	0	-0.007	-0.031	23.563	0.016	0.016	0.000	0.000	0.000	0.000
100	O	122	THR	0	-0.045	-0.023	25.200	-0.017	-0.017	0.000	0.000	0.000	0.000
101	O	123	GLU	-1	-0.918	-0.958	23.036	0.234	0.234	0.000	0.000	0.000	0.000
102	O	124	GLU	-1	-0.938	-0.984	25.729	0.060	0.060	0.000	0.000	0.000	0.000
103	O	125	LYS	1	1.006	1.011	26.281	-0.091	-0.091	0.000	0.000	0.000	0.000
104	O	126	PHE	0	-0.007	-0.008	26.520	-0.007	-0.007	0.000	0.000	0.000	0.000
105	O	127	ASN	0	-0.004	-0.002	29.763	-0.002	-0.002	0.000	0.000	0.000	0.000
106	O	128	GLU	-1	-0.921	-0.975	31.052	-0.030	-0.030	0.000	0.000	0.000	0.000
107	O	129	LYS	1	0.923	0.959	32.287	-0.010	-0.010	0.000	0.000	0.000	0.000
108	O	130	GLY	0	0.019	0.013	30.071	-0.006	-0.006	0.000	0.000	0.000	0.000
109	O	131	GLU	-1	-0.950	-0.973	31.015	0.022	0.022	0.000	0.000	0.000	0.000
110	O	132	VAL	0	-0.014	0.010	30.406	0.003	0.003	0.000	0.000	0.000	0.000
111	O	133	SER	0	-0.016	-0.011	31.725	-0.001	-0.001	0.000	0.000	0.000	0.000
112	O	134	GLU	-1	-0.952	-1.005	30.620	0.103	0.103	0.000	0.000	0.000	0.000
113	O	135	LYS	1	0.947	0.976	30.261	-0.080	-0.080	0.000	0.000	0.000	0.000
114	O	136	ILE	0	0.020	0.029	27.653	-0.002	-0.002	0.000	0.000	0.000	0.000
115	O	137	ILE	0	-0.011	-0.009	28.652	0.004	0.004	0.000	0.000	0.000	0.000
116	O	138	THR	0	-0.039	-0.018	26.726	0.002	0.002	0.000	0.000	0.000	0.000
117	O	139	ARG	1	0.887	0.936	28.552	-0.122	-0.122	0.000	0.000	0.000	0.000
118	O	140	ALA	0	0.070	0.033	27.871	0.014	0.014	0.000	0.000	0.000	0.000
119	O	141	ASP	-1	-0.783	-0.865	28.677	0.171	0.171	0.000	0.000	0.000	0.000
120	O	142	GLY	0	-0.028	-0.027	29.004	0.004	0.004	0.000	0.000	0.000	0.000
121	O	143	THR	0	-0.129	-0.047	29.986	-0.002	-0.002	0.000	0.000	0.000	0.000
122	O	144	ARG	1	0.902	0.925	28.480	-0.190	-0.190	0.000	0.000	0.000	0.000
123	O	145	LEU	0	0.006	0.021	32.660	-0.008	-0.008	0.000	0.000	0.000	0.000
124	O	146	GLU	-1	-0.890	-0.943	31.097	0.161	0.161	0.000	0.000	0.000	0.000
125	O	147	TYR	0	-0.019	-0.023	33.618	-0.006	-0.006	0.000	0.000	0.000	0.000
126	O	148	THR	0	0.052	0.020	33.725	0.001	0.001	0.000	0.000	0.000	0.000
127	O	149	GLY	0	-0.011	-0.019	35.859	-0.005	-0.005	0.000	0.000	0.000	0.000
128	O	150	ILE	0	-0.057	-0.016	34.436	-0.003	-0.003	0.000	0.000	0.000	0.000
129	O	151	LYS	1	0.932	0.976	38.088	-0.043	-0.043	0.000	0.000	0.000	0.000
130	O	152	SER	0	0.036	-0.004	40.188	0.000	0.000	0.000	0.000	0.000	0.000
131	O	153	ASP	-1	-0.877	-0.916	41.216	0.027	0.027	0.000	0.000	0.000	0.000
132	O	154	GLY	0	-0.017	-0.001	40.361	0.001	0.001	0.000	0.000	0.000	0.000
133	O	155	SER	0	-0.051	-0.031	41.344	0.006	0.006	0.000	0.000	0.000	0.000
134	O	156	GLY	0	0.037	0.015	39.939	0.000	0.000	0.000	0.000	0.000	0.000
135	O	157	LYS	1	0.910	0.962	39.426	-0.082	-0.082	0.000	0.000	0.000	0.000
136	O	158	ALA	0	0.005	-0.008	38.396	0.003	0.003	0.000	0.000	0.000	0.000
137	O	159	LYS	1	0.913	0.964	36.784	-0.108	-0.108	0.000	0.000	0.000	0.000
138	O	160	GLU	-1	-0.741	-0.861	36.764	0.106	0.106	0.000	0.000	0.000	0.000
139	O	161	VAL	0	-0.057	-0.029	33.074	-0.001	-0.001	0.000	0.000	0.000	0.000
140	O	162	LEU	0	0.012	0.008	35.100	0.006	0.006	0.000	0.000	0.000	0.000
141	O	163	LYS	1	0.947	0.968	31.287	-0.188	-0.188	0.000	0.000	0.000	0.000
142	O	164	GLY	0	0.034	0.026	36.910	-0.007	-0.007	0.000	0.000	0.000	0.000
143	O	165	TYR	0	-0.053	-0.036	39.109	-0.005	-0.005	0.000	0.000	0.000	0.000
144	O	166	VAL	0	0.025	0.013	37.205	0.005	0.005	0.000	0.000	0.000	0.000
145	O	167	LEU	0	-0.030	0.011	39.828	-0.007	-0.007	0.000	0.000	0.000	0.000
146	O	168	GLU	-1	-0.888	-0.971	40.716	0.096	0.096	0.000	0.000	0.000	0.000
147	O	169	GLY	0	0.038	0.009	42.407	-0.004	-0.004	0.000	0.000	0.000	0.000
148	O	170	THR	0	-0.073	-0.018	43.136	0.001	0.001	0.000	0.000	0.000	0.000
149	O	171	LEU	0	0.010	0.005	38.326	0.003	0.003	0.000	0.000	0.000	0.000
150	O	172	THR	0	-0.002	-0.005	42.468	-0.002	-0.002	0.000	0.000	0.000	0.000
151	O	173	ALA	0	0.033	0.009	42.432	0.003	0.003	0.000	0.000	0.000	0.000
152	O	174	GLU	-1	-0.947	-0.951	43.001	0.038	0.038	0.000	0.000	0.000	0.000
153	O	175	LYS	1	0.942	0.952	42.971	-0.045	-0.045	0.000	0.000	0.000	0.000
154	O	176	THR	0	-0.030	0.002	40.023	0.001	0.001	0.000	0.000	0.000	0.000
155	O	177	THR	0	-0.020	-0.016	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
156	O	178	LEU	0	-0.041	0.001	40.651	0.001	0.001	0.000	0.000	0.000	0.000
157	O	179	VAL	0	-0.009	-0.020	44.786	-0.003	-0.003	0.000	0.000	0.000	0.000
158	O	180	VAL	0	-0.018	-0.005	47.018	0.004	0.004	0.000	0.000	0.000	0.000
159	O	181	LYS	1	0.924	0.961	49.399	-0.054	-0.054	0.000	0.000	0.000	0.000
160	O	182	GLU	-1	-0.855	-0.936	52.534	0.066	0.066	0.000	0.000	0.000	0.000
161	O	183	GLY	0	0.010	0.014	55.163	-0.002	-0.002	0.000	0.000	0.000	0.000
162	O	184	THR	0	-0.091	-0.071	58.113	0.000	0.000	0.000	0.000	0.000	0.000
163	O	185	VAL	0	0.025	0.031	55.673	-0.002	-0.002	0.000	0.000	0.000	0.000
164	O	186	THR	0	-0.076	-0.049	52.673	0.002	0.002	0.000	0.000	0.000	0.000
165	O	187	LEU	0	-0.002	0.004	49.263	-0.002	-0.002	0.000	0.000	0.000	0.000
166	O	188	SER	0	0.027	-0.006	49.193	0.003	0.003	0.000	0.000	0.000	0.000
167	O	189	LYS	1	0.894	0.951	41.172	-0.093	-0.093	0.000	0.000	0.000	0.000
168	O	190	ASN	0	-0.028	-0.019	45.612	0.002	0.002	0.000	0.000	0.000	0.000
169	O	191	ILE	0	0.019	0.008	39.488	0.002	0.002	0.000	0.000	0.000	0.000
170	O	192	SER	0	0.061	0.024	42.498	0.000	0.000	0.000	0.000	0.000	0.000
171	O	193	LYS	1	0.982	0.975	36.572	-0.056	-0.056	0.000	0.000	0.000	0.000
172	O	194	SER	0	-0.018	-0.005	38.472	0.002	0.002	0.000	0.000	0.000	0.000
173	O	195	GLY	0	-0.022	-0.005	39.207	0.003	0.003	0.000	0.000	0.000	0.000
174	O	196	GLU	-1	-0.986	-0.979	39.887	0.050	0.050	0.000	0.000	0.000	0.000
175	O	197	VAL	0	0.012	0.001	42.350	0.001	0.001	0.000	0.000	0.000	0.000
176	O	198	SER	0	-0.012	0.000	44.970	-0.002	-0.002	0.000	0.000	0.000	0.000
177	O	199	VAL	0	0.001	0.002	47.842	0.002	0.002	0.000	0.000	0.000	0.000
178	O	200	GLU	-1	-0.899	-0.944	50.177	0.044	0.044	0.000	0.000	0.000	0.000
179	O	201	LEU	0	-0.003	-0.010	53.024	0.003	0.003	0.000	0.000	0.000	0.000
180	O	202	ASN	0	0.000	0.001	55.700	-0.004	-0.004	0.000	0.000	0.000	0.000
181	O	203	ASP	-1	-0.684	-0.834	58.047	0.047	0.047	0.000	0.000	0.000	0.000
182	O	204	THR	0	-0.035	-0.027	60.672	-0.001	-0.001	0.000	0.000	0.000	0.000
183	O	205	ASP	-1	-0.890	-0.931	63.084	0.039	0.039	0.000	0.000	0.000	0.000
184	O	206	SER	0	-0.001	-0.001	65.261	0.000	0.000	0.000	0.000	0.000	0.000
185	O	207	SER	0	0.010	0.011	68.882	-0.002	-0.002	0.000	0.000	0.000	0.000
186	O	208	ALA	0	0.033	0.000	68.693	0.001	0.001	0.000	0.000	0.000	0.000
187	O	209	ALA	0	-0.025	-0.006	69.745	0.000	0.000	0.000	0.000	0.000	0.000
188	O	210	THR	0	-0.057	-0.055	66.058	0.001	0.001	0.000	0.000	0.000	0.000
189	O	211	LYS	1	0.933	0.988	64.276	-0.034	-0.034	0.000	0.000	0.000	0.000
190	O	212	LYS	1	0.829	0.925	59.303	-0.049	-0.049	0.000	0.000	0.000	0.000
191	O	213	THR	0	-0.020	-0.006	61.365	-0.002	-0.002	0.000	0.000	0.000	0.000
192	O	214	ALA	0	-0.002	-0.014	56.861	0.002	0.002	0.000	0.000	0.000	0.000
193	O	215	ALA	0	0.005	0.020	58.062	-0.002	-0.002	0.000	0.000	0.000	0.000
194	O	216	TRP	0	0.041	0.022	48.089	0.003	0.003	0.000	0.000	0.000	0.000
195	O	217	ASN	0	-0.006	0.008	53.596	-0.003	-0.003	0.000	0.000	0.000	0.000
196	O	218	SER	0	0.055	0.010	50.065	0.003	0.003	0.000	0.000	0.000	0.000
197	O	219	GLY	0	-0.014	0.001	49.431	0.003	0.003	0.000	0.000	0.000	0.000
198	O	220	THR	0	-0.009	-0.015	50.030	0.001	0.001	0.000	0.000	0.000	0.000
199	O	221	SER	0	-0.033	-0.003	46.702	0.004	0.004	0.000	0.000	0.000	0.000
200	O	222	THR	0	-0.014	0.001	48.858	0.004	0.004	0.000	0.000	0.000	0.000
201	O	223	LEU	0	0.008	-0.003	51.568	-0.003	-0.003	0.000	0.000	0.000	0.000
202	O	224	THR	0	-0.019	-0.013	53.721	0.001	0.001	0.000	0.000	0.000	0.000
203	O	225	ILE	0	-0.030	-0.016	55.174	-0.002	-0.002	0.000	0.000	0.000	0.000
204	O	226	THR	0	0.001	-0.016	58.887	-0.001	-0.001	0.000	0.000	0.000	0.000
205	O	227	VAL	0	0.000	-0.002	62.496	0.000	0.000	0.000	0.000	0.000	0.000
206	O	228	ASN	0	0.008	0.008	65.131	-0.001	-0.001	0.000	0.000	0.000	0.000
207	O	229	SER	0	-0.029	-0.017	68.256	-0.001	-0.001	0.000	0.000	0.000	0.000
208	O	230	LYS	1	0.880	0.961	66.421	-0.041	-0.041	0.000	0.000	0.000	0.000
209	O	231	LYS	1	0.967	1.002	61.628	-0.042	-0.042	0.000	0.000	0.000	0.000
210	O	232	THR	0	0.010	-0.013	59.727	0.000	0.000	0.000	0.000	0.000	0.000
211	O	233	LYS	1	0.854	0.924	55.952	-0.059	-0.059	0.000	0.000	0.000	0.000
212	O	234	ASP	-1	-0.781	-0.842	53.859	0.054	0.054	0.000	0.000	0.000	0.000
213	O	235	LEU	0	-0.061	-0.036	50.451	0.003	0.003	0.000	0.000	0.000	0.000
214	O	236	VAL	0	0.028	0.009	47.143	-0.002	-0.002	0.000	0.000	0.000	0.000
215	O	237	PHE	0	-0.032	-0.022	44.857	0.005	0.005	0.000	0.000	0.000	0.000
216	O	238	THR	0	0.040	-0.011	41.999	-0.002	-0.002	0.000	0.000	0.000	0.000
217	O	239	LYS	1	0.968	0.979	39.792	-0.077	-0.077	0.000	0.000	0.000	0.000
218	O	240	GLU	-1	-0.926	-0.964	37.663	0.111	0.111	0.000	0.000	0.000	0.000
219	O	241	ASN	0	-0.123	-0.067	35.693	-0.002	-0.002	0.000	0.000	0.000	0.000
220	O	242	THR	0	0.030	0.054	39.156	0.002	0.002	0.000	0.000	0.000	0.000
221	O	243	ILE	0	-0.016	-0.015	41.601	-0.005	-0.005	0.000	0.000	0.000	0.000
222	O	244	THR	0	0.013	0.017	45.332	0.002	0.002	0.000	0.000	0.000	0.000
223	O	245	VAL	0	0.006	-0.009	48.035	-0.004	-0.004	0.000	0.000	0.000	0.000
224	O	246	GLN	0	-0.013	-0.006	51.683	0.003	0.003	0.000	0.000	0.000	0.000
225	O	247	GLN	0	0.028	0.007	54.725	-0.004	-0.004	0.000	0.000	0.000	0.000
226	O	248	TYR	0	-0.051	-0.041	58.199	-0.001	-0.001	0.000	0.000	0.000	0.000
227	O	249	ASP	-1	-0.726	-0.856	61.449	0.045	0.045	0.000	0.000	0.000	0.000
228	O	250	SER	0	0.029	0.007	64.609	-0.001	-0.001	0.000	0.000	0.000	0.000
229	O	251	ASN	0	-0.069	-0.045	67.468	-0.001	-0.001	0.000	0.000	0.000	0.000
230	O	252	GLY	0	-0.006	0.005	64.989	-0.001	-0.001	0.000	0.000	0.000	0.000
231	O	253	THR	0	-0.101	-0.048	65.312	-0.001	-0.001	0.000	0.000	0.000	0.000
232	O	254	LYS	1	0.923	0.956	60.983	-0.050	-0.050	0.000	0.000	0.000	0.000
233	O	255	LEU	0	-0.011	0.009	56.103	0.000	0.000	0.000	0.000	0.000	0.000
234	O	256	GLU	-1	-0.902	-0.964	59.451	0.051	0.051	0.000	0.000	0.000	0.000
235	O	257	GLY	0	-0.013	0.003	57.618	0.002	0.002	0.000	0.000	0.000	0.000
236	O	258	SER	0	-0.022	-0.023	52.368	0.000	0.000	0.000	0.000	0.000	0.000
237	O	259	ALA	0	-0.002	0.004	50.067	0.000	0.000	0.000	0.000	0.000	0.000
238	O	260	VAL	0	-0.009	-0.004	49.174	0.003	0.003	0.000	0.000	0.000	0.000
239	O	261	GLU	-1	-0.937	-0.973	41.754	0.117	0.117	0.000	0.000	0.000	0.000
240	O	262	ILE	0	-0.041	-0.015	44.792	0.000	0.000	0.000	0.000	0.000	0.000
241	O	263	THR	0	0.006	0.003	41.864	0.007	0.007	0.000	0.000	0.000	0.000
242	O	264	LYS	1	0.921	0.945	41.367	-0.118	-0.118	0.000	0.000	0.000	0.000
243	O	265	LEU	0	0.060	0.020	44.219	-0.004	-0.004	0.000	0.000	0.000	0.000
244	O	266	ASP	-1	-0.897	-0.955	45.790	0.082	0.082	0.000	0.000	0.000	0.000
245	O	267	GLU	-1	-0.867	-0.933	47.359	0.093	0.093	0.000	0.000	0.000	0.000
246	O	268	ILE	0	0.026	0.021	45.337	-0.004	-0.004	0.000	0.000	0.000	0.000
247	O	269	LYS	1	0.945	0.973	48.708	-0.080	-0.080	0.000	0.000	0.000	0.000
248	O	270	ASN	0	0.017	-0.014	52.148	-0.007	-0.007	0.000	0.000	0.000	0.000
249	O	271	ALA	0	-0.049	-0.020	52.710	-0.003	-0.003	0.000	0.000	0.000	0.000
250	O	272	LEU	0	-0.010	-0.004	51.938	-0.003	-0.003	0.000	0.000	0.000	0.000
251	O	273	LYS	1	0.867	0.969	55.506	-0.068	-0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(O:23:SER)