FMO DATABASE

FMODB ID: 6N3VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2695575.485662
FMO2-HF: Nuclear repulsion	2601737.528938
FMO2-HF: Total energy	-93837.956725
FMO2-MP2: Total energy	-94115.622378

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.
-25.719	-34.019	28.719	-10.83	-9.587	-0.091

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 : -0.040 / q_NPA : -0.051

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	-0.772	-0.867	3.569	0.150	1.813	0.004	-0.803	-0.865	-0.001
4	O	26	GLU	-1	-0.862	-0.917	6.214	0.614	0.614	0.000	0.000	0.000	0.000
5	O	27	LYS	1	0.821	0.885	8.237	-0.217	-0.217	0.000	0.000	0.000	0.000
6	O	28	ASN	0	0.003	-0.001	8.600	0.151	0.151	0.000	0.000	0.000	0.000
7	O	29	SER	0	-0.060	-0.036	6.498	-0.031	-0.031	0.000	0.000	0.000	0.000
8	O	30	VAL	0	0.020	0.005	8.882	0.107	0.107	0.000	0.000	0.000	0.000
9	O	31	SER	0	0.011	0.011	7.844	0.174	0.174	0.000	0.000	0.000	0.000
10	O	32	VAL	0	-0.035	-0.014	9.029	-0.149	-0.149	0.000	0.000	0.000	0.000
11	O	33	ASP	-1	-0.799	-0.882	11.451	0.963	0.963	0.000	0.000	0.000	0.000
12	O	34	LEU	0	-0.017	-0.011	12.097	-0.119	-0.119	0.000	0.000	0.000	0.000
13	O	35	PRO	0	-0.001	-0.005	15.427	0.018	0.018	0.000	0.000	0.000	0.000
14	O	36	GLY	0	0.002	-0.001	16.379	0.025	0.025	0.000	0.000	0.000	0.000
15	O	37	GLU	-1	-0.883	-0.926	15.496	0.398	0.398	0.000	0.000	0.000	0.000
16	O	38	MET	0	-0.039	0.002	12.039	0.114	0.114	0.000	0.000	0.000	0.000
17	O	39	LYS	1	0.828	0.884	8.610	-1.059	-1.059	0.000	0.000	0.000	0.000
18	O	40	VAL	0	-0.019	-0.007	7.954	0.097	0.097	0.000	0.000	0.000	0.000
19	O	41	LEU	0	-0.009	0.006	2.542	-0.720	-0.294	1.025	-0.368	-1.083	-0.001
20	O	42	VAL	0	0.015	0.001	6.710	-0.404	-0.404	0.000	0.000	0.000	0.000
21	O	43	SER	0	-0.014	-0.018	9.631	0.022	0.022	0.000	0.000	0.000	0.000
22	O	44	LYS	1	0.791	0.896	10.581	0.077	0.077	0.000	0.000	0.000	0.000
23	O	45	GLU	-1	-0.879	-0.939	13.515	-0.148	-0.148	0.000	0.000	0.000	0.000
24	O	46	LYS	1	0.880	0.956	14.012	0.145	0.145	0.000	0.000	0.000	0.000
25	O	47	ASN	0	0.024	0.000	13.065	0.076	0.076	0.000	0.000	0.000	0.000
26	O	48	LYS	1	0.936	0.945	15.179	0.486	0.486	0.000	0.000	0.000	0.000
27	O	49	ASP	-1	-0.904	-0.936	16.834	-0.411	-0.411	0.000	0.000	0.000	0.000
28	O	50	GLY	0	-0.038	-0.010	18.641	0.033	0.033	0.000	0.000	0.000	0.000
29	O	51	LYS	1	0.795	0.888	15.697	0.262	0.262	0.000	0.000	0.000	0.000
30	O	52	TYR	0	-0.004	-0.001	13.126	-0.026	-0.026	0.000	0.000	0.000	0.000
31	O	53	ASP	-1	-0.832	-0.910	8.768	-0.820	-0.820	0.000	0.000	0.000	0.000
32	O	54	LEU	0	-0.019	-0.012	8.363	0.110	0.110	0.000	0.000	0.000	0.000
33	O	55	ILE	0	0.000	-0.014	2.412	-1.451	-0.742	1.058	-0.629	-1.138	-0.001
34	O	56	ALA	0	0.047	0.027	5.541	0.946	0.946	0.000	0.000	0.000	0.000
35	O	57	THR	0	-0.004	0.000	3.374	-0.930	-0.633	0.005	-0.098	-0.204	0.000
36	O	58	VAL	0	0.017	0.009	6.088	0.237	0.237	0.000	0.000	0.000	0.000
37	O	59	ASP	-1	-0.819	-0.897	9.855	-0.147	-0.147	0.000	0.000	0.000	0.000
38	O	60	LYS	1	0.847	0.902	8.485	-0.194	-0.194	0.000	0.000	0.000	0.000
39	O	61	LEU	0	0.003	0.026	8.092	-0.302	-0.302	0.000	0.000	0.000	0.000
40	O	62	GLU	-1	-0.806	-0.886	1.700	-28.730	-40.333	26.627	-8.885	-6.138	-0.088
41	O	63	LEU	0	-0.025	0.000	6.031	-0.105	-0.105	0.000	0.000	0.000	0.000
42	O	64	LYS	1	0.876	0.921	3.723	5.306	5.514	0.000	-0.047	-0.159	0.000
43	O	65	GLY	0	0.039	0.020	8.432	0.169	0.169	0.000	0.000	0.000	0.000
44	O	66	THR	0	-0.034	-0.008	10.415	-0.080	-0.080	0.000	0.000	0.000	0.000
45	O	67	SER	0	0.010	0.003	13.061	0.061	0.061	0.000	0.000	0.000	0.000
46	O	68	ASP	-1	-0.850	-0.915	15.883	-0.192	-0.192	0.000	0.000	0.000	0.000
47	O	69	LYS	1	0.785	0.889	17.650	0.012	0.012	0.000	0.000	0.000	0.000
48	O	70	ASN	0	0.036	0.014	15.035	-0.006	-0.006	0.000	0.000	0.000	0.000
49	O	71	ASN	0	0.015	0.016	14.971	0.011	0.011	0.000	0.000	0.000	0.000
50	O	72	GLY	0	0.066	0.027	12.986	0.064	0.064	0.000	0.000	0.000	0.000
51	O	73	SER	0	-0.049	-0.019	13.825	-0.002	-0.002	0.000	0.000	0.000	0.000
52	O	74	GLY	0	0.038	0.019	15.632	-0.044	-0.044	0.000	0.000	0.000	0.000
53	O	75	VAL	0	-0.044	-0.030	15.277	0.041	0.041	0.000	0.000	0.000	0.000
54	O	76	LEU	0	-0.015	0.010	8.437	-0.054	-0.054	0.000	0.000	0.000	0.000
55	O	77	GLU	-1	-0.867	-0.929	11.767	-0.217	-0.217	0.000	0.000	0.000	0.000
56	O	78	GLY	0	0.048	0.019	11.157	-0.206	-0.206	0.000	0.000	0.000	0.000
57	O	79	VAL	0	-0.058	-0.028	12.669	0.130	0.130	0.000	0.000	0.000	0.000
58	O	80	LYS	1	0.909	0.961	13.487	0.041	0.041	0.000	0.000	0.000	0.000
59	O	81	ALA	0	0.024	0.004	15.287	0.003	0.003	0.000	0.000	0.000	0.000
60	O	82	ASP	-1	-0.854	-0.924	16.878	-0.197	-0.197	0.000	0.000	0.000	0.000
61	O	83	LYS	1	0.824	0.896	18.662	0.225	0.225	0.000	0.000	0.000	0.000
62	O	84	CYS	0	-0.024	-0.016	18.991	0.001	0.001	0.000	0.000	0.000	0.000
63	O	85	LYS	1	0.792	0.907	17.369	0.245	0.245	0.000	0.000	0.000	0.000
64	O	86	VAL	0	-0.011	-0.008	13.658	0.055	0.055	0.000	0.000	0.000	0.000
65	O	87	LYS	1	0.871	0.930	14.883	0.119	0.119	0.000	0.000	0.000	0.000
66	O	88	LEU	0	0.035	0.013	11.611	0.058	0.058	0.000	0.000	0.000	0.000
67	O	89	THR	0	-0.019	-0.006	14.844	-0.045	-0.045	0.000	0.000	0.000	0.000
68	O	90	ILE	0	0.014	0.008	12.548	0.044	0.044	0.000	0.000	0.000	0.000
69	O	91	SER	0	-0.025	-0.039	17.127	-0.026	-0.026	0.000	0.000	0.000	0.000
70	O	92	ASP	-1	-0.830	-0.922	19.631	0.017	0.017	0.000	0.000	0.000	0.000
71	O	93	ASP	-1	-0.806	-0.899	21.103	0.094	0.094	0.000	0.000	0.000	0.000
72	O	94	LEU	0	-0.039	-0.014	16.248	0.020	0.020	0.000	0.000	0.000	0.000
73	O	95	GLY	0	-0.009	0.014	19.429	0.030	0.030	0.000	0.000	0.000	0.000
74	O	96	GLN	0	-0.032	-0.038	21.086	-0.003	-0.003	0.000	0.000	0.000	0.000
75	O	97	THR	0	0.029	0.028	15.681	0.007	0.007	0.000	0.000	0.000	0.000
76	O	98	THR	0	-0.019	-0.028	18.511	-0.003	-0.003	0.000	0.000	0.000	0.000
77	O	99	LEU	0	-0.003	0.013	14.311	-0.018	-0.018	0.000	0.000	0.000	0.000
78	O	100	GLU	-1	-0.848	-0.927	17.616	-0.058	-0.058	0.000	0.000	0.000	0.000
79	O	101	VAL	0	0.014	0.006	17.290	-0.031	-0.031	0.000	0.000	0.000	0.000
80	O	102	PHE	0	0.005	-0.001	19.645	0.023	0.023	0.000	0.000	0.000	0.000
81	O	103	LYS	1	0.880	0.918	21.362	0.068	0.068	0.000	0.000	0.000	0.000
82	O	104	GLU	-1	-0.829	-0.905	22.095	-0.214	-0.214	0.000	0.000	0.000	0.000
83	O	105	ASP	-1	-0.753	-0.854	23.178	-0.158	-0.158	0.000	0.000	0.000	0.000
84	O	106	GLY	0	-0.017	0.000	22.127	-0.008	-0.008	0.000	0.000	0.000	0.000
85	O	107	LYS	1	0.857	0.924	22.917	0.165	0.165	0.000	0.000	0.000	0.000
86	O	108	THR	0	0.003	-0.024	26.007	0.017	0.017	0.000	0.000	0.000	0.000
87	O	109	LEU	0	-0.021	-0.008	23.077	-0.009	-0.009	0.000	0.000	0.000	0.000
88	O	110	VAL	0	-0.005	-0.002	22.941	0.005	0.005	0.000	0.000	0.000	0.000
89	O	111	SER	0	-0.046	-0.029	21.183	0.020	0.020	0.000	0.000	0.000	0.000
90	O	112	LYS	1	0.886	0.936	21.557	0.008	0.008	0.000	0.000	0.000	0.000
91	O	113	LYS	1	0.836	0.912	19.471	-0.139	-0.139	0.000	0.000	0.000	0.000
92	O	114	VAL	0	0.016	0.028	20.418	0.003	0.003	0.000	0.000	0.000	0.000
93	O	115	THR	0	-0.046	-0.047	19.607	0.013	0.013	0.000	0.000	0.000	0.000
94	O	116	SER	0	0.008	0.001	21.181	0.000	0.000	0.000	0.000	0.000	0.000
95	O	117	LYS	1	0.916	0.951	21.370	-0.100	-0.100	0.000	0.000	0.000	0.000
96	O	118	ASP	-1	-0.813	-0.864	22.379	0.140	0.140	0.000	0.000	0.000	0.000
97	O	119	LYS	1	0.858	0.900	20.437	-0.312	-0.312	0.000	0.000	0.000	0.000
98	O	120	SER	0	-0.066	-0.028	23.881	-0.006	-0.006	0.000	0.000	0.000	0.000
99	O	121	SER	0	0.022	-0.012	23.116	0.010	0.010	0.000	0.000	0.000	0.000
100	O	122	THR	0	-0.076	-0.037	24.719	-0.014	-0.014	0.000	0.000	0.000	0.000
101	O	123	GLU	-1	-0.822	-0.888	21.965	0.114	0.114	0.000	0.000	0.000	0.000
102	O	124	GLU	-1	-0.859	-0.917	24.875	0.006	0.006	0.000	0.000	0.000	0.000
103	O	125	LYS	1	0.893	0.929	25.240	-0.017	-0.017	0.000	0.000	0.000	0.000
104	O	126	PHE	0	-0.026	-0.011	25.596	0.002	0.002	0.000	0.000	0.000	0.000
105	O	127	ASN	0	-0.024	-0.026	28.838	-0.007	-0.007	0.000	0.000	0.000	0.000
106	O	128	GLU	-1	-0.810	-0.911	30.583	-0.080	-0.080	0.000	0.000	0.000	0.000
107	O	129	LYS	1	0.858	0.941	31.641	0.024	0.024	0.000	0.000	0.000	0.000
108	O	130	GLY	0	0.038	0.027	29.628	-0.001	-0.001	0.000	0.000	0.000	0.000
109	O	131	GLU	-1	-0.810	-0.865	30.623	-0.021	-0.021	0.000	0.000	0.000	0.000
110	O	132	VAL	0	-0.011	0.000	29.449	0.000	0.000	0.000	0.000	0.000	0.000
111	O	133	SER	0	-0.030	-0.015	30.989	0.002	0.002	0.000	0.000	0.000	0.000
112	O	134	GLU	-1	-0.856	-0.925	30.274	0.022	0.022	0.000	0.000	0.000	0.000
113	O	135	LYS	1	0.860	0.913	29.443	-0.026	-0.026	0.000	0.000	0.000	0.000
114	O	136	ILE	0	0.006	0.011	27.369	0.001	0.001	0.000	0.000	0.000	0.000
115	O	137	ILE	0	0.005	-0.004	28.450	0.000	0.000	0.000	0.000	0.000	0.000
116	O	138	THR	0	-0.026	-0.004	25.917	-0.005	-0.005	0.000	0.000	0.000	0.000
117	O	139	ARG	1	0.866	0.920	28.441	-0.069	-0.069	0.000	0.000	0.000	0.000
118	O	140	ALA	0	0.067	0.025	28.030	0.009	0.009	0.000	0.000	0.000	0.000
119	O	141	ASP	-1	-0.753	-0.828	28.992	0.106	0.106	0.000	0.000	0.000	0.000
120	O	142	GLY	0	0.048	0.024	28.832	0.003	0.003	0.000	0.000	0.000	0.000
121	O	143	THR	0	-0.133	-0.074	29.689	-0.003	-0.003	0.000	0.000	0.000	0.000
122	O	144	ARG	1	0.870	0.913	27.866	-0.098	-0.098	0.000	0.000	0.000	0.000
123	O	145	LEU	0	-0.011	0.012	32.087	-0.004	-0.004	0.000	0.000	0.000	0.000
124	O	146	GLU	-1	-0.848	-0.918	30.442	0.080	0.080	0.000	0.000	0.000	0.000
125	O	147	TYR	0	-0.017	-0.024	33.092	-0.003	-0.003	0.000	0.000	0.000	0.000
126	O	148	THR	0	0.033	-0.002	33.158	-0.001	-0.001	0.000	0.000	0.000	0.000
127	O	149	GLY	0	0.017	0.009	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
128	O	150	ILE	0	-0.037	-0.003	33.547	-0.001	-0.001	0.000	0.000	0.000	0.000
129	O	151	LYS	1	0.862	0.929	37.256	-0.004	-0.004	0.000	0.000	0.000	0.000
130	O	152	SER	0	-0.001	-0.036	38.956	0.001	0.001	0.000	0.000	0.000	0.000
131	O	153	ASP	-1	-0.840	-0.886	40.284	-0.002	-0.002	0.000	0.000	0.000	0.000
132	O	154	GLY	0	-0.017	-0.008	39.456	0.002	0.002	0.000	0.000	0.000	0.000
133	O	155	SER	0	-0.087	-0.061	40.537	0.004	0.004	0.000	0.000	0.000	0.000
134	O	156	GLY	0	0.035	0.000	39.185	-0.002	-0.002	0.000	0.000	0.000	0.000
135	O	157	LYS	1	0.848	0.937	39.216	-0.030	-0.030	0.000	0.000	0.000	0.000
136	O	158	ALA	0	-0.001	-0.008	37.913	0.001	0.001	0.000	0.000	0.000	0.000
137	O	159	LYS	1	0.825	0.895	36.177	-0.048	-0.048	0.000	0.000	0.000	0.000
138	O	160	GLU	-1	-0.711	-0.834	36.423	0.058	0.058	0.000	0.000	0.000	0.000
139	O	161	VAL	0	-0.042	-0.009	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
140	O	162	LEU	0	0.016	0.008	34.742	0.005	0.005	0.000	0.000	0.000	0.000
141	O	163	LYS	1	0.867	0.918	31.726	-0.113	-0.113	0.000	0.000	0.000	0.000
142	O	164	GLY	0	0.023	0.023	37.016	-0.002	-0.002	0.000	0.000	0.000	0.000
143	O	165	TYR	0	-0.051	-0.022	38.747	-0.005	-0.005	0.000	0.000	0.000	0.000
144	O	166	VAL	0	0.011	0.000	37.046	0.004	0.004	0.000	0.000	0.000	0.000
145	O	167	LEU	0	0.004	0.023	39.642	-0.004	-0.004	0.000	0.000	0.000	0.000
146	O	168	GLU	-1	-0.757	-0.885	40.115	0.043	0.043	0.000	0.000	0.000	0.000
147	O	169	GLY	0	0.016	0.008	41.927	-0.001	-0.001	0.000	0.000	0.000	0.000
148	O	170	THR	0	-0.007	0.007	42.486	-0.001	-0.001	0.000	0.000	0.000	0.000
149	O	171	LEU	0	-0.045	-0.017	37.307	0.003	0.003	0.000	0.000	0.000	0.000
150	O	172	THR	0	0.002	-0.026	41.488	-0.003	-0.003	0.000	0.000	0.000	0.000
151	O	173	ALA	0	0.080	0.032	41.818	0.002	0.002	0.000	0.000	0.000	0.000
152	O	174	GLU	-1	-0.794	-0.851	42.698	0.015	0.015	0.000	0.000	0.000	0.000
153	O	175	LYS	1	0.815	0.890	42.650	-0.015	-0.015	0.000	0.000	0.000	0.000
154	O	176	THR	0	0.006	0.020	39.627	-0.001	-0.001	0.000	0.000	0.000	0.000
155	O	177	THR	0	-0.004	-0.014	42.077	0.000	0.000	0.000	0.000	0.000	0.000
156	O	178	LEU	0	-0.029	0.000	39.991	-0.001	-0.001	0.000	0.000	0.000	0.000
157	O	179	VAL	0	-0.024	-0.022	44.220	-0.001	-0.001	0.000	0.000	0.000	0.000
158	O	180	VAL	0	-0.001	0.003	46.627	0.002	0.002	0.000	0.000	0.000	0.000
159	O	181	LYS	1	0.889	0.922	49.018	-0.025	-0.025	0.000	0.000	0.000	0.000
160	O	182	GLU	-1	-0.855	-0.942	52.299	0.035	0.035	0.000	0.000	0.000	0.000
161	O	183	GLY	0	-0.013	0.003	55.124	-0.001	-0.001	0.000	0.000	0.000	0.000
162	O	184	THR	0	-0.043	-0.039	57.873	0.000	0.000	0.000	0.000	0.000	0.000
163	O	185	VAL	0	-0.019	0.012	55.776	-0.001	-0.001	0.000	0.000	0.000	0.000
164	O	186	THR	0	-0.034	-0.022	52.650	0.000	0.000	0.000	0.000	0.000	0.000
165	O	187	LEU	0	0.020	0.016	49.292	-0.001	-0.001	0.000	0.000	0.000	0.000
166	O	188	SER	0	0.015	-0.003	48.584	0.001	0.001	0.000	0.000	0.000	0.000
167	O	189	LYS	1	0.877	0.928	40.390	-0.052	-0.052	0.000	0.000	0.000	0.000
168	O	190	ASN	0	-0.011	-0.010	44.827	-0.001	-0.001	0.000	0.000	0.000	0.000
169	O	191	ILE	0	0.000	-0.015	39.152	0.003	0.003	0.000	0.000	0.000	0.000
170	O	192	SER	0	0.004	-0.019	41.849	-0.002	-0.002	0.000	0.000	0.000	0.000
171	O	193	LYS	1	0.873	0.926	38.736	-0.013	-0.013	0.000	0.000	0.000	0.000
172	O	194	SER	0	-0.010	0.002	38.600	0.001	0.001	0.000	0.000	0.000	0.000
173	O	195	GLY	0	-0.018	0.003	38.773	0.002	0.002	0.000	0.000	0.000	0.000
174	O	196	GLU	-1	-0.900	-0.917	39.466	0.027	0.027	0.000	0.000	0.000	0.000
175	O	197	VAL	0	-0.018	-0.014	41.839	0.000	0.000	0.000	0.000	0.000	0.000
176	O	198	SER	0	-0.016	-0.010	44.489	-0.001	-0.001	0.000	0.000	0.000	0.000
177	O	199	VAL	0	-0.002	0.000	47.284	0.001	0.001	0.000	0.000	0.000	0.000
178	O	200	GLU	-1	-0.892	-0.929	49.714	0.021	0.021	0.000	0.000	0.000	0.000
179	O	201	LEU	0	0.002	-0.013	52.460	0.002	0.002	0.000	0.000	0.000	0.000
180	O	202	ASN	0	-0.007	0.004	55.205	-0.001	-0.001	0.000	0.000	0.000	0.000
181	O	203	ASP	-1	-0.686	-0.824	57.648	0.024	0.024	0.000	0.000	0.000	0.000
182	O	204	THR	0	-0.001	-0.005	60.195	-0.001	-0.001	0.000	0.000	0.000	0.000
183	O	205	ASP	-1	-0.780	-0.857	62.685	0.019	0.019	0.000	0.000	0.000	0.000
184	O	206	SER	0	-0.043	-0.024	65.204	-0.001	-0.001	0.000	0.000	0.000	0.000
185	O	207	SER	0	-0.008	-0.007	68.757	-0.001	-0.001	0.000	0.000	0.000	0.000
186	O	208	ALA	0	0.037	0.006	68.568	0.001	0.001	0.000	0.000	0.000	0.000
187	O	209	ALA	0	-0.012	0.000	69.282	0.001	0.001	0.000	0.000	0.000	0.000
188	O	210	THR	0	-0.046	-0.044	66.021	0.001	0.001	0.000	0.000	0.000	0.000
189	O	211	LYS	1	0.833	0.929	63.997	-0.017	-0.017	0.000	0.000	0.000	0.000
190	O	212	LYS	1	0.813	0.892	59.223	-0.024	-0.024	0.000	0.000	0.000	0.000
191	O	213	THR	0	-0.044	-0.031	60.920	-0.002	-0.002	0.000	0.000	0.000	0.000
192	O	214	ALA	0	-0.006	-0.007	56.711	0.001	0.001	0.000	0.000	0.000	0.000
193	O	215	ALA	0	0.003	0.014	57.770	-0.002	-0.002	0.000	0.000	0.000	0.000
194	O	216	TRP	0	0.030	0.020	47.574	0.002	0.002	0.000	0.000	0.000	0.000
195	O	217	ASN	0	-0.004	0.002	53.423	-0.001	-0.001	0.000	0.000	0.000	0.000
196	O	218	SER	0	0.055	0.020	49.514	0.002	0.002	0.000	0.000	0.000	0.000
197	O	219	GLY	0	0.000	0.011	48.948	0.002	0.002	0.000	0.000	0.000	0.000
198	O	220	THR	0	-0.014	-0.021	49.518	0.001	0.001	0.000	0.000	0.000	0.000
199	O	221	SER	0	-0.049	-0.019	46.641	0.003	0.003	0.000	0.000	0.000	0.000
200	O	222	THR	0	0.003	-0.013	48.408	0.003	0.003	0.000	0.000	0.000	0.000
201	O	223	LEU	0	-0.015	-0.010	51.172	-0.002	-0.002	0.000	0.000	0.000	0.000
202	O	224	THR	0	-0.016	-0.015	53.404	0.001	0.001	0.000	0.000	0.000	0.000
203	O	225	ILE	0	-0.025	-0.024	54.617	-0.002	-0.002	0.000	0.000	0.000	0.000
204	O	226	THR	0	-0.016	-0.019	58.580	0.000	0.000	0.000	0.000	0.000	0.000
205	O	227	VAL	0	0.003	-0.007	62.345	0.000	0.000	0.000	0.000	0.000	0.000
206	O	228	ASN	0	0.010	0.014	64.884	0.000	0.000	0.000	0.000	0.000	0.000
207	O	229	SER	0	-0.026	-0.013	68.188	0.000	0.000	0.000	0.000	0.000	0.000
208	O	230	LYS	1	0.852	0.946	66.572	-0.023	-0.023	0.000	0.000	0.000	0.000
209	O	231	LYS	1	0.899	0.959	61.625	-0.026	-0.026	0.000	0.000	0.000	0.000
210	O	232	THR	0	-0.023	-0.021	61.002	0.000	0.000	0.000	0.000	0.000	0.000
211	O	233	LYS	1	0.850	0.918	55.952	-0.032	-0.032	0.000	0.000	0.000	0.000
212	O	234	ASP	-1	-0.783	-0.826	54.486	0.033	0.033	0.000	0.000	0.000	0.000
213	O	235	LEU	0	-0.020	-0.002	50.298	0.002	0.002	0.000	0.000	0.000	0.000
214	O	236	VAL	0	0.058	0.033	47.307	-0.001	-0.001	0.000	0.000	0.000	0.000
215	O	237	PHE	0	-0.026	-0.027	44.442	0.003	0.003	0.000	0.000	0.000	0.000
216	O	238	THR	0	-0.001	-0.004	41.719	-0.002	-0.002	0.000	0.000	0.000	0.000
217	O	239	LYS	1	0.919	0.951	40.066	-0.049	-0.049	0.000	0.000	0.000	0.000
218	O	240	GLU	-1	-0.874	-0.948	37.437	0.072	0.072	0.000	0.000	0.000	0.000
219	O	241	ASN	0	-0.112	-0.057	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
220	O	242	THR	0	-0.033	-0.025	38.692	0.001	0.001	0.000	0.000	0.000	0.000
221	O	243	ILE	0	-0.006	-0.008	41.135	-0.004	-0.004	0.000	0.000	0.000	0.000
222	O	244	THR	0	-0.005	0.008	44.877	0.001	0.001	0.000	0.000	0.000	0.000
223	O	245	VAL	0	0.007	-0.010	47.638	-0.003	-0.003	0.000	0.000	0.000	0.000
224	O	246	GLN	0	-0.029	-0.015	51.346	0.003	0.003	0.000	0.000	0.000	0.000
225	O	247	GLN	0	0.031	0.010	54.479	-0.003	-0.003	0.000	0.000	0.000	0.000
226	O	248	TYR	0	-0.061	-0.063	58.126	0.000	0.000	0.000	0.000	0.000	0.000
227	O	249	ASP	-1	-0.714	-0.819	61.295	0.027	0.027	0.000	0.000	0.000	0.000
228	O	250	SER	0	0.030	0.016	64.539	-0.001	-0.001	0.000	0.000	0.000	0.000
229	O	251	ASN	0	-0.070	-0.047	67.412	-0.002	-0.002	0.000	0.000	0.000	0.000
230	O	252	GLY	0	0.029	0.031	64.726	-0.001	-0.001	0.000	0.000	0.000	0.000
231	O	253	THR	0	-0.101	-0.072	65.332	0.000	0.000	0.000	0.000	0.000	0.000
232	O	254	LYS	1	0.946	0.955	61.818	-0.032	-0.032	0.000	0.000	0.000	0.000
233	O	255	LEU	0	0.011	0.016	55.823	0.000	0.000	0.000	0.000	0.000	0.000
234	O	256	GLU	-1	-0.870	-0.947	59.745	0.032	0.032	0.000	0.000	0.000	0.000
235	O	257	GLY	0	-0.016	0.006	57.752	0.001	0.001	0.000	0.000	0.000	0.000
236	O	258	SER	0	-0.047	-0.045	52.693	0.001	0.001	0.000	0.000	0.000	0.000
237	O	259	ALA	0	0.005	0.014	50.144	0.000	0.000	0.000	0.000	0.000	0.000
238	O	260	VAL	0	-0.013	-0.002	48.862	0.002	0.002	0.000	0.000	0.000	0.000
239	O	261	GLU	-1	-0.859	-0.907	41.575	0.072	0.072	0.000	0.000	0.000	0.000
240	O	262	ILE	0	-0.052	-0.018	44.326	0.000	0.000	0.000	0.000	0.000	0.000
241	O	263	THR	0	0.004	-0.004	41.509	0.005	0.005	0.000	0.000	0.000	0.000
242	O	264	LYS	1	0.839	0.894	40.719	-0.069	-0.069	0.000	0.000	0.000	0.000
243	O	265	LEU	0	0.066	0.029	44.231	-0.002	-0.002	0.000	0.000	0.000	0.000
244	O	266	ASP	-1	-0.840	-0.920	45.804	0.043	0.043	0.000	0.000	0.000	0.000
245	O	267	GLU	-1	-0.811	-0.898	46.722	0.056	0.056	0.000	0.000	0.000	0.000
246	O	268	ILE	0	0.038	0.025	45.127	-0.002	-0.002	0.000	0.000	0.000	0.000
247	O	269	LYS	1	0.862	0.930	49.041	-0.042	-0.042	0.000	0.000	0.000	0.000
248	O	270	ASN	0	0.018	0.005	52.221	-0.004	-0.004	0.000	0.000	0.000	0.000
249	O	271	ALA	0	0.029	0.018	52.221	-0.001	-0.001	0.000	0.000	0.000	0.000
250	O	272	LEU	0	-0.009	0.007	51.906	-0.002	-0.002	0.000	0.000	0.000	0.000
251	O	273	LYS	1	0.860	0.945	55.558	-0.037	-0.037	0.000	0.000	0.000	0.000

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