FMO DATABASE

FMODB ID: 2JK3R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2695423.223769
FMO2-HF: Nuclear repulsion	2601585.963194
FMO2-HF: Total energy	-93837.260574
FMO2-MP2: Total energy	-94114.94457

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.
-23.828	-24.534	18.107	-8.462	-8.939	-0.078

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 : -0.055 / q_NPA : -0.047

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	-0.786	-0.875	3.815	-0.217	1.620	-0.020	-0.883	-0.934	0.001
4	O	26	GLU	-1	-0.867	-0.925	6.737	0.687	0.687	0.000	0.000	0.000	0.000
5	O	27	LYS	1	0.805	0.879	8.296	0.201	0.201	0.000	0.000	0.000	0.000
6	O	28	ASN	0	-0.009	-0.018	8.718	0.230	0.230	0.000	0.000	0.000	0.000
7	O	29	SER	0	-0.063	-0.038	6.578	-0.103	-0.103	0.000	0.000	0.000	0.000
8	O	30	VAL	0	0.023	0.020	9.018	0.146	0.146	0.000	0.000	0.000	0.000
9	O	31	SER	0	0.018	0.016	7.716	0.157	0.157	0.000	0.000	0.000	0.000
10	O	32	VAL	0	-0.057	-0.026	8.938	-0.108	-0.108	0.000	0.000	0.000	0.000
11	O	33	ASP	-1	-0.822	-0.896	10.993	1.110	1.110	0.000	0.000	0.000	0.000
12	O	34	LEU	0	-0.008	-0.009	11.883	-0.143	-0.143	0.000	0.000	0.000	0.000
13	O	35	PRO	0	0.015	0.001	15.013	0.032	0.032	0.000	0.000	0.000	0.000
14	O	36	GLY	0	-0.032	-0.021	16.125	0.046	0.046	0.000	0.000	0.000	0.000
15	O	37	GLU	-1	-0.980	-0.981	14.975	0.697	0.697	0.000	0.000	0.000	0.000
16	O	38	MET	0	-0.050	-0.006	11.727	0.150	0.150	0.000	0.000	0.000	0.000
17	O	39	LYS	1	0.866	0.908	8.354	-1.291	-1.291	0.000	0.000	0.000	0.000
18	O	40	VAL	0	-0.034	-0.013	7.622	0.219	0.219	0.000	0.000	0.000	0.000
19	O	41	LEU	0	-0.008	0.001	2.419	-0.534	-0.428	1.154	-0.292	-0.968	-0.003
20	O	42	VAL	0	0.019	0.008	6.675	-0.339	-0.339	0.000	0.000	0.000	0.000
21	O	43	SER	0	-0.005	-0.006	9.763	0.020	0.020	0.000	0.000	0.000	0.000
22	O	44	LYS	1	0.870	0.928	10.598	0.287	0.287	0.000	0.000	0.000	0.000
23	O	45	GLU	-1	-0.908	-0.950	13.493	-0.258	-0.258	0.000	0.000	0.000	0.000
24	O	46	LYS	1	0.878	0.965	14.000	0.173	0.173	0.000	0.000	0.000	0.000
25	O	47	ASN	0	0.064	0.008	13.215	0.074	0.074	0.000	0.000	0.000	0.000
26	O	48	LYS	1	0.919	0.937	15.369	0.679	0.679	0.000	0.000	0.000	0.000
27	O	49	ASP	-1	-0.904	-0.935	17.313	-0.495	-0.495	0.000	0.000	0.000	0.000
28	O	50	GLY	0	-0.074	-0.030	18.669	0.049	0.049	0.000	0.000	0.000	0.000
29	O	51	LYS	1	0.818	0.894	16.204	0.313	0.313	0.000	0.000	0.000	0.000
30	O	52	TYR	0	-0.014	0.002	13.328	-0.051	-0.051	0.000	0.000	0.000	0.000
31	O	53	ASP	-1	-0.839	-0.914	8.860	-1.042	-1.042	0.000	0.000	0.000	0.000
32	O	54	LEU	0	-0.025	-0.018	8.783	0.128	0.128	0.000	0.000	0.000	0.000
33	O	55	ILE	0	0.006	-0.009	2.336	-1.249	-0.582	0.843	-0.579	-0.931	0.000
34	O	56	ALA	0	0.059	0.039	5.751	0.771	0.771	0.000	0.000	0.000	0.000
35	O	57	THR	0	-0.003	0.004	3.321	-1.484	-0.995	0.017	-0.191	-0.315	0.001
36	O	58	VAL	0	0.022	0.008	6.114	0.070	0.070	0.000	0.000	0.000	0.000
37	O	59	ASP	-1	-0.855	-0.925	9.807	0.149	0.149	0.000	0.000	0.000	0.000
38	O	60	LYS	1	0.856	0.910	8.244	-0.659	-0.659	0.000	0.000	0.000	0.000
39	O	61	LEU	0	0.006	0.028	8.351	-0.275	-0.275	0.000	0.000	0.000	0.000
40	O	62	GLU	-1	-0.800	-0.898	1.818	-26.090	-29.991	16.114	-6.513	-5.701	-0.077
41	O	63	LEU	0	-0.063	-0.024	6.184	-0.218	-0.218	0.000	0.000	0.000	0.000
42	O	64	LYS	1	0.877	0.915	4.422	4.885	4.981	-0.001	-0.004	-0.090	0.000
43	O	65	GLY	0	0.062	0.037	8.831	0.165	0.165	0.000	0.000	0.000	0.000
44	O	66	THR	0	-0.039	-0.011	10.743	-0.087	-0.087	0.000	0.000	0.000	0.000
45	O	67	SER	0	0.005	0.011	13.361	0.078	0.078	0.000	0.000	0.000	0.000
46	O	68	ASP	-1	-0.841	-0.916	16.186	-0.209	-0.209	0.000	0.000	0.000	0.000
47	O	69	LYS	1	0.820	0.909	18.326	0.009	0.009	0.000	0.000	0.000	0.000
48	O	70	ASN	0	0.011	-0.002	15.302	-0.005	-0.005	0.000	0.000	0.000	0.000
49	O	71	ASN	0	0.020	0.015	15.275	0.001	0.001	0.000	0.000	0.000	0.000
50	O	72	GLY	0	0.069	0.028	12.776	0.069	0.069	0.000	0.000	0.000	0.000
51	O	73	SER	0	-0.064	-0.034	13.633	0.030	0.030	0.000	0.000	0.000	0.000
52	O	74	GLY	0	0.033	0.010	15.689	-0.062	-0.062	0.000	0.000	0.000	0.000
53	O	75	VAL	0	-0.039	-0.028	15.477	0.061	0.061	0.000	0.000	0.000	0.000
54	O	76	LEU	0	-0.021	0.004	8.608	-0.058	-0.058	0.000	0.000	0.000	0.000
55	O	77	GLU	-1	-0.863	-0.931	11.668	-0.175	-0.175	0.000	0.000	0.000	0.000
56	O	78	GLY	0	0.064	0.033	11.076	-0.198	-0.198	0.000	0.000	0.000	0.000
57	O	79	VAL	0	-0.070	-0.030	12.398	0.120	0.120	0.000	0.000	0.000	0.000
58	O	80	LYS	1	0.930	0.973	13.578	-0.175	-0.175	0.000	0.000	0.000	0.000
59	O	81	ALA	0	0.028	0.008	15.236	-0.033	-0.033	0.000	0.000	0.000	0.000
60	O	82	ASP	-1	-0.867	-0.932	16.578	-0.088	-0.088	0.000	0.000	0.000	0.000
61	O	83	LYS	1	0.819	0.896	18.514	0.195	0.195	0.000	0.000	0.000	0.000
62	O	84	CYS	0	-0.016	-0.008	18.880	-0.004	-0.004	0.000	0.000	0.000	0.000
63	O	85	LYS	1	0.815	0.923	17.337	0.208	0.208	0.000	0.000	0.000	0.000
64	O	86	VAL	0	-0.018	-0.005	13.604	0.060	0.060	0.000	0.000	0.000	0.000
65	O	87	LYS	1	0.884	0.935	14.948	0.070	0.070	0.000	0.000	0.000	0.000
66	O	88	LEU	0	0.016	0.008	11.711	0.065	0.065	0.000	0.000	0.000	0.000
67	O	89	THR	0	-0.020	-0.007	15.152	-0.066	-0.066	0.000	0.000	0.000	0.000
68	O	90	ILE	0	-0.003	-0.001	12.393	0.049	0.049	0.000	0.000	0.000	0.000
69	O	91	SER	0	-0.014	-0.025	17.075	-0.037	-0.037	0.000	0.000	0.000	0.000
70	O	92	ASP	-1	-0.800	-0.904	19.402	0.035	0.035	0.000	0.000	0.000	0.000
71	O	93	ASP	-1	-0.833	-0.903	20.837	0.132	0.132	0.000	0.000	0.000	0.000
72	O	94	LEU	0	-0.056	-0.031	15.754	0.022	0.022	0.000	0.000	0.000	0.000
73	O	95	GLY	0	-0.015	0.009	18.934	0.041	0.041	0.000	0.000	0.000	0.000
74	O	96	GLN	0	-0.048	-0.049	20.642	-0.002	-0.002	0.000	0.000	0.000	0.000
75	O	97	THR	0	0.026	0.024	15.639	-0.020	-0.020	0.000	0.000	0.000	0.000
76	O	98	THR	0	0.006	-0.003	18.425	-0.011	-0.011	0.000	0.000	0.000	0.000
77	O	99	LEU	0	-0.002	0.007	14.300	-0.009	-0.009	0.000	0.000	0.000	0.000
78	O	100	GLU	-1	-0.848	-0.924	17.778	0.018	0.018	0.000	0.000	0.000	0.000
79	O	101	VAL	0	0.022	0.018	17.125	-0.019	-0.019	0.000	0.000	0.000	0.000
80	O	102	PHE	0	0.003	-0.011	19.463	0.014	0.014	0.000	0.000	0.000	0.000
81	O	103	LYS	1	0.904	0.934	21.209	0.025	0.025	0.000	0.000	0.000	0.000
82	O	104	GLU	-1	-0.826	-0.910	22.065	-0.187	-0.187	0.000	0.000	0.000	0.000
83	O	105	ASP	-1	-0.756	-0.853	23.128	-0.112	-0.112	0.000	0.000	0.000	0.000
84	O	106	GLY	0	-0.042	-0.028	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
85	O	107	LYS	1	0.881	0.938	23.207	0.124	0.124	0.000	0.000	0.000	0.000
86	O	108	THR	0	-0.019	-0.032	26.173	0.018	0.018	0.000	0.000	0.000	0.000
87	O	109	LEU	0	-0.010	0.005	23.251	-0.006	-0.006	0.000	0.000	0.000	0.000
88	O	110	VAL	0	-0.006	-0.005	22.665	0.002	0.002	0.000	0.000	0.000	0.000
89	O	111	SER	0	-0.056	-0.042	21.144	0.026	0.026	0.000	0.000	0.000	0.000
90	O	112	LYS	1	0.907	0.947	21.817	-0.063	-0.063	0.000	0.000	0.000	0.000
91	O	113	LYS	1	0.851	0.934	19.568	-0.291	-0.291	0.000	0.000	0.000	0.000
92	O	114	VAL	0	-0.017	0.004	20.418	0.014	0.014	0.000	0.000	0.000	0.000
93	O	115	THR	0	-0.010	-0.013	19.446	0.005	0.005	0.000	0.000	0.000	0.000
94	O	116	SER	0	0.008	0.000	21.233	-0.001	-0.001	0.000	0.000	0.000	0.000
95	O	117	LYS	1	0.934	0.953	21.234	-0.148	-0.148	0.000	0.000	0.000	0.000
96	O	118	ASP	-1	-0.847	-0.894	22.227	0.204	0.204	0.000	0.000	0.000	0.000
97	O	119	LYS	1	0.958	0.967	22.439	-0.350	-0.350	0.000	0.000	0.000	0.000
98	O	120	SER	0	-0.058	-0.018	24.069	-0.003	-0.003	0.000	0.000	0.000	0.000
99	O	121	SER	0	0.019	-0.018	23.133	0.018	0.018	0.000	0.000	0.000	0.000
100	O	122	THR	0	-0.046	-0.021	24.841	-0.020	-0.020	0.000	0.000	0.000	0.000
101	O	123	GLU	-1	-0.842	-0.912	21.868	0.253	0.253	0.000	0.000	0.000	0.000
102	O	124	GLU	-1	-0.851	-0.918	25.144	0.070	0.070	0.000	0.000	0.000	0.000
103	O	125	LYS	1	0.896	0.945	25.574	-0.087	-0.087	0.000	0.000	0.000	0.000
104	O	126	PHE	0	-0.002	-0.007	25.638	-0.006	-0.006	0.000	0.000	0.000	0.000
105	O	127	ASN	0	-0.022	-0.036	28.990	-0.003	-0.003	0.000	0.000	0.000	0.000
106	O	128	GLU	-1	-0.863	-0.936	30.320	-0.033	-0.033	0.000	0.000	0.000	0.000
107	O	129	LYS	1	0.860	0.941	31.770	-0.014	-0.014	0.000	0.000	0.000	0.000
108	O	130	GLY	0	0.022	0.016	29.512	-0.005	-0.005	0.000	0.000	0.000	0.000
109	O	131	GLU	-1	-0.824	-0.884	30.495	0.018	0.018	0.000	0.000	0.000	0.000
110	O	132	VAL	0	0.007	0.015	29.643	0.002	0.002	0.000	0.000	0.000	0.000
111	O	133	SER	0	-0.029	-0.018	31.042	-0.001	-0.001	0.000	0.000	0.000	0.000
112	O	134	GLU	-1	-0.879	-0.954	30.134	0.093	0.093	0.000	0.000	0.000	0.000
113	O	135	LYS	1	0.847	0.913	29.681	-0.085	-0.085	0.000	0.000	0.000	0.000
114	O	136	ILE	0	0.021	0.028	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
115	O	137	ILE	0	-0.003	-0.004	28.089	0.006	0.006	0.000	0.000	0.000	0.000
116	O	138	THR	0	-0.020	-0.014	26.135	-0.002	-0.002	0.000	0.000	0.000	0.000
117	O	139	ARG	1	0.884	0.931	28.282	-0.121	-0.121	0.000	0.000	0.000	0.000
118	O	140	ALA	0	0.066	0.032	27.820	0.013	0.013	0.000	0.000	0.000	0.000
119	O	141	ASP	-1	-0.779	-0.840	28.613	0.171	0.171	0.000	0.000	0.000	0.000
120	O	142	GLY	0	0.019	-0.001	28.662	0.002	0.002	0.000	0.000	0.000	0.000
121	O	143	THR	0	-0.122	-0.065	29.653	-0.003	-0.003	0.000	0.000	0.000	0.000
122	O	144	ARG	1	0.887	0.916	27.868	-0.184	-0.184	0.000	0.000	0.000	0.000
123	O	145	LEU	0	0.005	0.021	32.192	-0.009	-0.009	0.000	0.000	0.000	0.000
124	O	146	GLU	-1	-0.879	-0.930	30.319	0.160	0.160	0.000	0.000	0.000	0.000
125	O	147	TYR	0	-0.014	-0.028	33.091	-0.006	-0.006	0.000	0.000	0.000	0.000
126	O	148	THR	0	0.045	0.013	33.058	0.001	0.001	0.000	0.000	0.000	0.000
127	O	149	GLY	0	-0.009	-0.016	35.290	-0.005	-0.005	0.000	0.000	0.000	0.000
128	O	150	ILE	0	-0.042	-0.012	33.780	-0.003	-0.003	0.000	0.000	0.000	0.000
129	O	151	LYS	1	0.905	0.960	37.342	-0.043	-0.043	0.000	0.000	0.000	0.000
130	O	152	SER	0	0.023	-0.008	39.346	0.001	0.001	0.000	0.000	0.000	0.000
131	O	153	ASP	-1	-0.861	-0.898	40.527	0.029	0.029	0.000	0.000	0.000	0.000
132	O	154	GLY	0	-0.021	-0.005	39.675	0.001	0.001	0.000	0.000	0.000	0.000
133	O	155	SER	0	-0.082	-0.052	40.720	0.006	0.006	0.000	0.000	0.000	0.000
134	O	156	GLY	0	0.041	0.015	39.338	0.000	0.000	0.000	0.000	0.000	0.000
135	O	157	LYS	1	0.820	0.914	39.068	-0.077	-0.077	0.000	0.000	0.000	0.000
136	O	158	ALA	0	0.004	-0.006	37.888	0.003	0.003	0.000	0.000	0.000	0.000
137	O	159	LYS	1	0.854	0.914	36.182	-0.103	-0.103	0.000	0.000	0.000	0.000
138	O	160	GLU	-1	-0.729	-0.834	36.283	0.106	0.106	0.000	0.000	0.000	0.000
139	O	161	VAL	0	-0.058	-0.029	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
140	O	162	LEU	0	0.016	0.011	34.684	0.007	0.007	0.000	0.000	0.000	0.000
141	O	163	LYS	1	0.861	0.914	31.338	-0.183	-0.183	0.000	0.000	0.000	0.000
142	O	164	GLY	0	0.019	0.021	36.587	-0.006	-0.006	0.000	0.000	0.000	0.000
143	O	165	TYR	0	-0.051	-0.035	38.775	-0.007	-0.007	0.000	0.000	0.000	0.000
144	O	166	VAL	0	0.015	0.004	36.802	0.005	0.005	0.000	0.000	0.000	0.000
145	O	167	LEU	0	-0.010	0.021	39.451	-0.007	-0.007	0.000	0.000	0.000	0.000
146	O	168	GLU	-1	-0.751	-0.878	40.274	0.092	0.092	0.000	0.000	0.000	0.000
147	O	169	GLY	0	0.045	0.013	41.923	-0.003	-0.003	0.000	0.000	0.000	0.000
148	O	170	THR	0	-0.065	-0.019	42.597	0.001	0.001	0.000	0.000	0.000	0.000
149	O	171	LEU	0	0.000	0.002	37.646	0.003	0.003	0.000	0.000	0.000	0.000
150	O	172	THR	0	-0.012	-0.034	41.897	-0.003	-0.003	0.000	0.000	0.000	0.000
151	O	173	ALA	0	0.028	0.003	41.878	0.003	0.003	0.000	0.000	0.000	0.000
152	O	174	GLU	-1	-0.797	-0.859	42.544	0.043	0.043	0.000	0.000	0.000	0.000
153	O	175	LYS	1	0.847	0.910	42.546	-0.045	-0.045	0.000	0.000	0.000	0.000
154	O	176	THR	0	-0.007	0.015	39.435	0.001	0.001	0.000	0.000	0.000	0.000
155	O	177	THR	0	-0.020	-0.022	42.156	-0.001	-0.001	0.000	0.000	0.000	0.000
156	O	178	LEU	0	-0.045	-0.004	40.064	0.000	0.000	0.000	0.000	0.000	0.000
157	O	179	VAL	0	-0.011	-0.022	44.293	-0.003	-0.003	0.000	0.000	0.000	0.000
158	O	180	VAL	0	-0.012	-0.002	46.523	0.003	0.003	0.000	0.000	0.000	0.000
159	O	181	LYS	1	0.887	0.934	48.972	-0.053	-0.053	0.000	0.000	0.000	0.000
160	O	182	GLU	-1	-0.842	-0.933	52.148	0.062	0.062	0.000	0.000	0.000	0.000
161	O	183	GLY	0	-0.011	0.005	54.780	-0.002	-0.002	0.000	0.000	0.000	0.000
162	O	184	THR	0	-0.074	-0.058	57.707	0.000	0.000	0.000	0.000	0.000	0.000
163	O	185	VAL	0	0.011	0.022	55.475	-0.002	-0.002	0.000	0.000	0.000	0.000
164	O	186	THR	0	-0.049	-0.026	52.436	0.002	0.002	0.000	0.000	0.000	0.000
165	O	187	LEU	0	0.010	0.009	49.049	-0.002	-0.002	0.000	0.000	0.000	0.000
166	O	188	SER	0	0.023	-0.004	48.704	0.002	0.002	0.000	0.000	0.000	0.000
167	O	189	LYS	1	0.873	0.928	40.520	-0.094	-0.094	0.000	0.000	0.000	0.000
168	O	190	ASN	0	-0.017	-0.006	45.097	0.002	0.002	0.000	0.000	0.000	0.000
169	O	191	ILE	0	0.017	0.000	39.237	0.002	0.002	0.000	0.000	0.000	0.000
170	O	192	SER	0	0.051	0.024	42.092	-0.001	-0.001	0.000	0.000	0.000	0.000
171	O	193	LYS	1	0.946	0.973	37.844	-0.052	-0.052	0.000	0.000	0.000	0.000
172	O	194	SER	0	-0.010	-0.001	38.279	0.003	0.003	0.000	0.000	0.000	0.000
173	O	195	GLY	0	-0.018	-0.004	39.096	0.003	0.003	0.000	0.000	0.000	0.000
174	O	196	GLU	-1	-0.979	-0.976	39.737	0.054	0.054	0.000	0.000	0.000	0.000
175	O	197	VAL	0	0.003	-0.008	42.093	0.001	0.001	0.000	0.000	0.000	0.000
176	O	198	SER	0	-0.014	-0.008	44.750	-0.002	-0.002	0.000	0.000	0.000	0.000
177	O	199	VAL	0	-0.008	0.000	47.374	0.002	0.002	0.000	0.000	0.000	0.000
178	O	200	GLU	-1	-0.890	-0.932	49.820	0.045	0.045	0.000	0.000	0.000	0.000
179	O	201	LEU	0	-0.004	-0.014	52.533	0.003	0.003	0.000	0.000	0.000	0.000
180	O	202	ASN	0	0.009	0.008	55.214	-0.003	-0.003	0.000	0.000	0.000	0.000
181	O	203	ASP	-1	-0.646	-0.793	57.581	0.045	0.045	0.000	0.000	0.000	0.000
182	O	204	THR	0	-0.004	-0.008	60.165	-0.001	-0.001	0.000	0.000	0.000	0.000
183	O	205	ASP	-1	-0.856	-0.901	62.621	0.036	0.036	0.000	0.000	0.000	0.000
184	O	206	SER	0	-0.008	0.001	64.823	-0.001	-0.001	0.000	0.000	0.000	0.000
185	O	207	SER	0	0.006	-0.001	68.434	-0.001	-0.001	0.000	0.000	0.000	0.000
186	O	208	ALA	0	0.045	0.006	68.264	0.001	0.001	0.000	0.000	0.000	0.000
187	O	209	ALA	0	-0.019	-0.001	69.308	0.000	0.000	0.000	0.000	0.000	0.000
188	O	210	THR	0	-0.045	-0.049	65.717	0.001	0.001	0.000	0.000	0.000	0.000
189	O	211	LYS	1	0.826	0.929	63.880	-0.034	-0.034	0.000	0.000	0.000	0.000
190	O	212	LYS	1	0.790	0.876	59.078	-0.046	-0.046	0.000	0.000	0.000	0.000
191	O	213	THR	0	-0.020	-0.010	60.915	-0.002	-0.002	0.000	0.000	0.000	0.000
192	O	214	ALA	0	0.002	-0.012	56.519	0.002	0.002	0.000	0.000	0.000	0.000
193	O	215	ALA	0	0.007	0.023	57.781	-0.002	-0.002	0.000	0.000	0.000	0.000
194	O	216	TRP	0	0.037	0.023	47.799	0.003	0.003	0.000	0.000	0.000	0.000
195	O	217	ASN	0	0.002	0.009	53.456	-0.002	-0.002	0.000	0.000	0.000	0.000
196	O	218	SER	0	0.053	0.012	49.960	0.002	0.002	0.000	0.000	0.000	0.000
197	O	219	GLY	0	-0.007	0.003	49.446	0.003	0.003	0.000	0.000	0.000	0.000
198	O	220	THR	0	-0.002	-0.012	50.132	0.001	0.001	0.000	0.000	0.000	0.000
199	O	221	SER	0	-0.062	-0.023	46.740	0.004	0.004	0.000	0.000	0.000	0.000
200	O	222	THR	0	-0.015	-0.024	48.725	0.004	0.004	0.000	0.000	0.000	0.000
201	O	223	LEU	0	-0.005	-0.008	51.432	-0.003	-0.003	0.000	0.000	0.000	0.000
202	O	224	THR	0	-0.026	-0.019	53.475	0.001	0.001	0.000	0.000	0.000	0.000
203	O	225	ILE	0	-0.012	-0.008	54.666	-0.002	-0.002	0.000	0.000	0.000	0.000
204	O	226	THR	0	-0.019	-0.025	58.543	-0.001	-0.001	0.000	0.000	0.000	0.000
205	O	227	VAL	0	-0.006	-0.008	62.147	0.000	0.000	0.000	0.000	0.000	0.000
206	O	228	ASN	0	0.011	0.010	64.709	-0.001	-0.001	0.000	0.000	0.000	0.000
207	O	229	SER	0	-0.024	-0.013	67.883	-0.001	-0.001	0.000	0.000	0.000	0.000
208	O	230	LYS	1	0.859	0.948	66.170	-0.039	-0.039	0.000	0.000	0.000	0.000
209	O	231	LYS	1	0.972	1.004	61.379	-0.043	-0.043	0.000	0.000	0.000	0.000
210	O	232	THR	0	-0.022	-0.027	60.582	0.001	0.001	0.000	0.000	0.000	0.000
211	O	233	LYS	1	0.887	0.927	55.798	-0.056	-0.056	0.000	0.000	0.000	0.000
212	O	234	ASP	-1	-0.778	-0.821	53.896	0.054	0.054	0.000	0.000	0.000	0.000
213	O	235	LEU	0	-0.043	-0.017	50.183	0.003	0.003	0.000	0.000	0.000	0.000
214	O	236	VAL	0	0.029	0.012	47.338	-0.002	-0.002	0.000	0.000	0.000	0.000
215	O	237	PHE	0	-0.020	-0.019	44.624	0.004	0.004	0.000	0.000	0.000	0.000
216	O	238	THR	0	0.011	-0.002	42.010	-0.002	-0.002	0.000	0.000	0.000	0.000
217	O	239	LYS	1	0.938	0.971	40.050	-0.078	-0.078	0.000	0.000	0.000	0.000
218	O	240	GLU	-1	-0.890	-0.952	37.643	0.112	0.112	0.000	0.000	0.000	0.000
219	O	241	ASN	0	-0.118	-0.067	35.769	0.000	0.000	0.000	0.000	0.000	0.000
220	O	242	THR	0	-0.028	-0.016	38.942	0.003	0.003	0.000	0.000	0.000	0.000
221	O	243	ILE	0	-0.005	-0.012	41.342	-0.005	-0.005	0.000	0.000	0.000	0.000
222	O	244	THR	0	0.002	0.010	45.038	0.001	0.001	0.000	0.000	0.000	0.000
223	O	245	VAL	0	0.007	-0.007	47.799	-0.004	-0.004	0.000	0.000	0.000	0.000
224	O	246	GLN	0	-0.013	-0.009	51.407	0.003	0.003	0.000	0.000	0.000	0.000
225	O	247	GLN	0	0.020	0.003	54.522	-0.003	-0.003	0.000	0.000	0.000	0.000
226	O	248	TYR	0	-0.051	-0.047	58.155	-0.001	-0.001	0.000	0.000	0.000	0.000
227	O	249	ASP	-1	-0.717	-0.833	61.264	0.044	0.044	0.000	0.000	0.000	0.000
228	O	250	SER	0	0.043	0.018	64.436	-0.001	-0.001	0.000	0.000	0.000	0.000
229	O	251	ASN	0	-0.066	-0.045	67.223	-0.001	-0.001	0.000	0.000	0.000	0.000
230	O	252	GLY	0	0.004	0.009	64.781	-0.001	-0.001	0.000	0.000	0.000	0.000
231	O	253	THR	0	-0.108	-0.061	65.148	-0.001	-0.001	0.000	0.000	0.000	0.000
232	O	254	LYS	1	0.922	0.954	61.619	-0.049	-0.049	0.000	0.000	0.000	0.000
233	O	255	LEU	0	-0.001	0.011	55.949	0.000	0.000	0.000	0.000	0.000	0.000
234	O	256	GLU	-1	-0.895	-0.961	59.339	0.049	0.049	0.000	0.000	0.000	0.000
235	O	257	GLY	0	-0.021	0.002	57.520	0.002	0.002	0.000	0.000	0.000	0.000
236	O	258	SER	0	-0.024	-0.026	52.351	0.000	0.000	0.000	0.000	0.000	0.000
237	O	259	ALA	0	0.010	0.011	50.069	-0.001	-0.001	0.000	0.000	0.000	0.000
238	O	260	VAL	0	-0.015	-0.008	48.922	0.003	0.003	0.000	0.000	0.000	0.000
239	O	261	GLU	-1	-0.870	-0.916	41.585	0.112	0.112	0.000	0.000	0.000	0.000
240	O	262	ILE	0	-0.046	-0.017	44.308	0.000	0.000	0.000	0.000	0.000	0.000
241	O	263	THR	0	-0.020	-0.018	41.570	0.007	0.007	0.000	0.000	0.000	0.000
242	O	264	LYS	1	0.916	0.946	40.811	-0.112	-0.112	0.000	0.000	0.000	0.000
243	O	265	LEU	0	0.068	0.028	43.864	-0.004	-0.004	0.000	0.000	0.000	0.000
244	O	266	ASP	-1	-0.848	-0.926	45.461	0.078	0.078	0.000	0.000	0.000	0.000
245	O	267	GLU	-1	-0.811	-0.901	46.749	0.090	0.090	0.000	0.000	0.000	0.000
246	O	268	ILE	0	0.030	0.022	44.862	-0.003	-0.003	0.000	0.000	0.000	0.000
247	O	269	LYS	1	0.871	0.928	48.418	-0.078	-0.078	0.000	0.000	0.000	0.000
248	O	270	ASN	0	0.014	-0.004	51.793	-0.006	-0.006	0.000	0.000	0.000	0.000
249	O	271	ALA	0	-0.006	0.006	52.299	-0.003	-0.003	0.000	0.000	0.000	0.000
250	O	272	LEU	0	-0.009	0.006	51.431	-0.003	-0.003	0.000	0.000	0.000	0.000
251	O	273	LYS	1	0.844	0.949	55.348	-0.064	-0.064	0.000	0.000	0.000	0.000

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