FMO DATABASE

FMODB ID: 7M6ZK

Calculation Name: 2H1S-B-Xray372

Preferred Name: Glyoxylate reductase/hydroxypyruvate reductase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1S

Chain ID: B

ChEMBL ID: CHEMBL4295972

UniProt ID: Q9UBQ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4444802.420726
FMO2-HF: Nuclear repulsion	4322428.429397
FMO2-HF: Total energy	-122373.991329
FMO2-MP2: Total energy	-122729.708428

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(B:6:LEU)

Summations of interaction energy for fragment #1(B:6:LEU)

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.
-13.617	-4.251	3.566	-4.784	-8.149	-0.041

Interaction energy analysis for fragmet #1(B:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.020

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	B	8	LYS	1	0.905	0.939	3.801	-0.323	1.019	-0.004	-0.557	-0.780	0.002
4	B	9	VAL	0	-0.005	-0.006	5.533	0.611	0.611	0.000	0.000	0.000	0.000
5	B	10	PHE	0	0.006	0.014	8.265	-0.059	-0.059	0.000	0.000	0.000	0.000
6	B	11	VAL	0	-0.031	-0.018	11.513	0.109	0.109	0.000	0.000	0.000	0.000
7	B	12	THR	0	-0.028	-0.050	14.207	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	13	ARG	1	0.911	0.944	17.581	0.274	0.274	0.000	0.000	0.000	0.000
9	B	14	ARG	1	0.937	1.003	17.470	0.265	0.265	0.000	0.000	0.000	0.000
10	B	15	ILE	0	-0.015	0.003	15.820	0.039	0.039	0.000	0.000	0.000	0.000
11	B	16	PRO	0	-0.017	-0.028	19.342	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	17	ALA	0	0.023	-0.003	18.662	-0.023	-0.023	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.896	-0.952	17.416	-0.216	-0.216	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.037	0.025	16.786	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	20	ARG	1	0.931	0.966	13.766	0.353	0.353	0.000	0.000	0.000	0.000
16	B	21	VAL	0	-0.026	-0.010	12.670	-0.085	-0.085	0.000	0.000	0.000	0.000
17	B	22	ALA	0	-0.008	-0.006	12.835	-0.036	-0.036	0.000	0.000	0.000	0.000
18	B	23	LEU	0	0.001	-0.005	9.837	0.000	0.000	0.000	0.000	0.000	0.000
19	B	24	ALA	0	-0.013	-0.003	8.368	-0.201	-0.201	0.000	0.000	0.000	0.000
20	B	25	ARG	1	0.900	0.950	9.061	0.279	0.279	0.000	0.000	0.000	0.000
21	B	26	ALA	0	-0.018	0.013	6.920	0.180	0.180	0.000	0.000	0.000	0.000
22	B	27	ALA	0	0.030	0.009	4.979	-0.467	-0.467	0.000	0.000	0.000	0.000
23	B	28	ASP	-1	-0.832	-0.877	2.786	-1.763	-0.375	0.857	-0.748	-1.497	-0.008
24	B	29	CYS	0	-0.064	-0.041	2.841	-2.396	0.314	0.792	-1.520	-1.983	-0.016
25	B	30	GLU	-1	-0.897	-0.933	2.532	-9.007	-5.160	1.894	-2.002	-3.740	-0.019
26	B	31	VAL	0	-0.040	-0.030	3.586	0.799	0.878	0.027	0.043	-0.149	0.000
27	B	32	GLU	-1	-0.836	-0.902	7.168	-0.734	-0.734	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.078	-0.050	10.039	0.054	0.054	0.000	0.000	0.000	0.000
29	B	34	TRP	0	0.018	-0.002	13.387	0.009	0.009	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.952	-0.972	17.023	-0.414	-0.414	0.000	0.000	0.000	0.000
31	B	36	SER	0	-0.016	-0.016	18.153	0.044	0.044	0.000	0.000	0.000	0.000
32	B	37	ASP	-1	-0.850	-0.939	21.457	-0.260	-0.260	0.000	0.000	0.000	0.000
33	B	38	GLU	-1	-0.923	-0.966	24.222	-0.174	-0.174	0.000	0.000	0.000	0.000
34	B	39	PRO	0	-0.032	0.000	23.705	-0.026	-0.026	0.000	0.000	0.000	0.000
35	B	40	ILE	0	0.011	0.022	18.741	0.000	0.000	0.000	0.000	0.000	0.000
36	B	41	PRO	0	0.001	-0.008	22.725	0.018	0.018	0.000	0.000	0.000	0.000
37	B	42	ALA	0	0.036	0.013	22.832	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	43	LYS	1	0.982	0.978	22.597	0.163	0.163	0.000	0.000	0.000	0.000
39	B	44	GLU	-1	-0.903	-0.951	20.234	-0.335	-0.335	0.000	0.000	0.000	0.000
40	B	45	LEU	0	-0.008	0.004	17.732	-0.046	-0.046	0.000	0.000	0.000	0.000
41	B	46	GLU	-1	-0.964	-0.996	17.704	-0.217	-0.217	0.000	0.000	0.000	0.000
42	B	47	ARG	1	0.930	0.963	15.520	0.426	0.426	0.000	0.000	0.000	0.000
43	B	48	GLY	0	0.009	0.009	14.403	-0.038	-0.038	0.000	0.000	0.000	0.000
44	B	49	VAL	0	-0.033	-0.019	12.849	-0.096	-0.096	0.000	0.000	0.000	0.000
45	B	50	ALA	0	0.004	0.021	13.329	0.006	0.006	0.000	0.000	0.000	0.000
46	B	51	GLY	0	-0.039	-0.023	10.530	-0.103	-0.103	0.000	0.000	0.000	0.000
47	B	52	ALA	0	-0.049	-0.002	9.141	-0.150	-0.150	0.000	0.000	0.000	0.000
48	B	53	HIS	0	0.067	0.017	6.119	-0.092	-0.092	0.000	0.000	0.000	0.000
49	B	54	GLY	0	0.018	0.002	9.516	0.200	0.200	0.000	0.000	0.000	0.000
50	B	55	LEU	0	-0.002	0.018	11.012	-0.142	-0.142	0.000	0.000	0.000	0.000
51	B	56	LEU	0	-0.022	-0.009	13.780	0.066	0.066	0.000	0.000	0.000	0.000
52	B	57	CYS	0	-0.041	-0.002	15.452	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	58	LEU	0	-0.012	-0.034	18.810	0.021	0.021	0.000	0.000	0.000	0.000
54	B	59	LEU	0	0.016	0.014	22.408	0.005	0.005	0.000	0.000	0.000	0.000
55	B	60	SER	0	0.028	0.006	24.885	0.003	0.003	0.000	0.000	0.000	0.000
56	B	61	ASP	-1	-0.832	-0.875	21.349	-0.260	-0.260	0.000	0.000	0.000	0.000
57	B	62	HIS	0	0.050	0.020	23.909	0.008	0.008	0.000	0.000	0.000	0.000
58	B	63	VAL	0	0.002	-0.001	19.985	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	64	ASP	-1	-0.807	-0.908	22.955	-0.112	-0.112	0.000	0.000	0.000	0.000
60	B	65	LYS	1	0.916	0.931	23.389	0.041	0.041	0.000	0.000	0.000	0.000
61	B	66	ARG	1	0.944	0.975	23.562	0.109	0.109	0.000	0.000	0.000	0.000
62	B	67	ILE	0	0.051	0.044	19.041	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.006	-0.010	19.037	-0.019	-0.019	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.886	-0.929	19.021	-0.067	-0.067	0.000	0.000	0.000	0.000
65	B	70	ALA	0	-0.028	-0.009	18.639	0.003	0.003	0.000	0.000	0.000	0.000
66	B	71	ALA	0	-0.002	0.028	15.072	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	72	GLY	0	0.049	0.036	13.996	-0.055	-0.055	0.000	0.000	0.000	0.000
68	B	73	ALA	0	-0.060	-0.072	14.724	0.003	0.003	0.000	0.000	0.000	0.000
69	B	74	ASN	0	-0.060	-0.036	9.189	0.225	0.225	0.000	0.000	0.000	0.000
70	B	75	LEU	0	-0.013	0.020	11.653	0.035	0.035	0.000	0.000	0.000	0.000
71	B	76	LYS	1	0.931	0.972	9.554	-0.550	-0.550	0.000	0.000	0.000	0.000
72	B	77	VAL	0	-0.063	-0.017	12.136	0.028	0.028	0.000	0.000	0.000	0.000
73	B	78	ILE	0	0.039	0.020	14.294	-0.080	-0.080	0.000	0.000	0.000	0.000
74	B	79	SER	0	-0.058	-0.040	16.087	0.054	0.054	0.000	0.000	0.000	0.000
75	B	80	THR	0	0.042	-0.003	17.725	-0.031	-0.031	0.000	0.000	0.000	0.000
76	B	81	MET	0	-0.038	-0.018	20.090	0.024	0.024	0.000	0.000	0.000	0.000
77	B	82	SER	0	-0.068	-0.056	22.155	0.000	0.000	0.000	0.000	0.000	0.000
78	B	83	VAL	0	0.003	0.035	25.369	0.005	0.005	0.000	0.000	0.000	0.000
79	B	84	GLY	0	0.013	-0.003	28.105	0.009	0.009	0.000	0.000	0.000	0.000
80	B	85	ILE	0	0.060	0.022	25.628	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	86	ASP	-1	-0.892	-0.942	27.463	-0.085	-0.085	0.000	0.000	0.000	0.000
82	B	87	HIS	0	0.033	0.033	22.856	0.016	0.016	0.000	0.000	0.000	0.000
83	B	88	LEU	0	-0.018	-0.011	21.786	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	89	ALA	0	0.015	0.013	24.882	0.014	0.014	0.000	0.000	0.000	0.000
85	B	90	LEU	0	-0.003	-0.016	25.448	0.007	0.007	0.000	0.000	0.000	0.000
86	B	91	ASP	-1	-0.889	-0.937	26.316	0.000	0.000	0.000	0.000	0.000	0.000
87	B	92	GLU	-1	-0.881	-0.955	24.779	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	93	ILE	0	0.024	0.011	20.958	0.008	0.008	0.000	0.000	0.000	0.000
89	B	94	LYS	1	0.961	0.982	22.240	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	95	LYS	1	0.834	0.915	24.389	0.017	0.017	0.000	0.000	0.000	0.000
91	B	96	ARG	1	0.764	0.854	20.037	0.065	0.065	0.000	0.000	0.000	0.000
92	B	97	GLY	0	0.000	0.015	19.768	0.016	0.016	0.000	0.000	0.000	0.000
93	B	98	ILE	0	-0.070	-0.018	16.810	0.020	0.020	0.000	0.000	0.000	0.000
94	B	99	ARG	1	0.815	0.889	15.210	-0.153	-0.153	0.000	0.000	0.000	0.000
95	B	100	VAL	0	0.048	0.017	18.115	-0.035	-0.035	0.000	0.000	0.000	0.000
96	B	101	GLY	0	-0.008	0.015	19.494	0.024	0.024	0.000	0.000	0.000	0.000
97	B	102	TYR	0	-0.010	0.003	20.458	-0.024	-0.024	0.000	0.000	0.000	0.000
98	B	103	THR	0	-0.019	-0.062	22.693	0.002	0.002	0.000	0.000	0.000	0.000
99	B	104	PRO	0	0.027	0.041	25.185	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	105	ASP	-1	-0.903	-0.945	28.345	-0.035	-0.035	0.000	0.000	0.000	0.000
101	B	106	VAL	0	-0.039	-0.034	26.288	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	107	LEU	0	0.024	-0.005	28.361	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	108	THR	0	-0.046	0.005	31.139	0.000	0.000	0.000	0.000	0.000	0.000
104	B	109	ASP	-1	-0.859	-0.951	34.386	-0.047	-0.047	0.000	0.000	0.000	0.000
105	B	110	THR	0	-0.017	-0.026	32.605	0.003	0.003	0.000	0.000	0.000	0.000
106	B	111	THR	0	0.000	-0.003	33.640	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	112	ALA	0	0.001	-0.005	35.928	0.002	0.002	0.000	0.000	0.000	0.000
108	B	113	GLU	-1	-0.997	-0.992	37.885	-0.066	-0.066	0.000	0.000	0.000	0.000
109	B	114	LEU	0	0.030	0.025	37.121	0.002	0.002	0.000	0.000	0.000	0.000
110	B	115	ALA	0	0.008	-0.001	39.215	0.002	0.002	0.000	0.000	0.000	0.000
111	B	116	VAL	0	-0.008	0.003	41.453	0.002	0.002	0.000	0.000	0.000	0.000
112	B	117	SER	0	-0.004	-0.009	41.752	0.002	0.002	0.000	0.000	0.000	0.000
113	B	118	LEU	0	-0.017	0.003	41.627	0.001	0.001	0.000	0.000	0.000	0.000
114	B	119	LEU	0	0.015	0.005	44.060	0.002	0.002	0.000	0.000	0.000	0.000
115	B	120	LEU	0	-0.003	-0.011	47.003	0.002	0.002	0.000	0.000	0.000	0.000
116	B	121	THR	0	-0.025	-0.012	45.877	0.001	0.001	0.000	0.000	0.000	0.000
117	B	122	THR	0	0.008	0.003	46.885	0.000	0.000	0.000	0.000	0.000	0.000
118	B	123	CYS	0	-0.087	-0.015	49.477	0.001	0.001	0.000	0.000	0.000	0.000
119	B	124	ARG	1	0.914	0.931	51.755	0.040	0.040	0.000	0.000	0.000	0.000
120	B	125	ARG	1	0.821	0.917	52.417	0.040	0.040	0.000	0.000	0.000	0.000
121	B	126	LEU	0	0.001	0.001	48.931	0.000	0.000	0.000	0.000	0.000	0.000
122	B	127	PRO	0	0.010	0.013	47.543	0.000	0.000	0.000	0.000	0.000	0.000
123	B	128	GLU	-1	-0.773	-0.893	49.866	-0.045	-0.045	0.000	0.000	0.000	0.000
124	B	129	ALA	0	0.010	0.002	53.294	0.001	0.001	0.000	0.000	0.000	0.000
125	B	130	ILE	0	-0.069	-0.045	47.823	0.000	0.000	0.000	0.000	0.000	0.000
126	B	131	GLU	-1	-0.932	-0.976	51.555	-0.059	-0.059	0.000	0.000	0.000	0.000
127	B	132	GLU	-1	-0.880	-0.937	53.012	-0.044	-0.044	0.000	0.000	0.000	0.000
128	B	133	VAL	0	-0.090	-0.037	54.179	0.001	0.001	0.000	0.000	0.000	0.000
129	B	134	LYS	1	0.905	0.943	47.138	0.067	0.067	0.000	0.000	0.000	0.000
130	B	135	ASN	0	0.009	0.020	54.371	0.001	0.001	0.000	0.000	0.000	0.000
131	B	136	GLY	0	-0.024	-0.011	56.920	0.001	0.001	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.035	0.031	59.406	0.002	0.002	0.000	0.000	0.000	0.000
133	B	138	TRP	0	-0.125	-0.055	57.524	0.002	0.002	0.000	0.000	0.000	0.000
134	B	139	THR	0	0.018	-0.007	61.400	0.001	0.001	0.000	0.000	0.000	0.000
135	B	140	SER	0	-0.002	-0.011	64.471	0.001	0.001	0.000	0.000	0.000	0.000
136	B	141	TRP	0	0.023	0.026	63.017	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	142	LYS	1	0.921	0.949	64.451	0.035	0.035	0.000	0.000	0.000	0.000
138	B	143	PRO	0	0.038	0.014	64.812	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	144	LEU	0	-0.015	-0.009	66.028	0.000	0.000	0.000	0.000	0.000	0.000
140	B	145	TRP	0	-0.004	0.007	59.871	0.000	0.000	0.000	0.000	0.000	0.000
141	B	146	LEU	0	0.005	-0.002	56.425	0.000	0.000	0.000	0.000	0.000	0.000
142	B	147	CYS	0	-0.013	0.004	58.484	0.000	0.000	0.000	0.000	0.000	0.000
143	B	148	GLY	0	0.047	0.033	56.803	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	149	TYR	0	0.018	0.020	56.608	0.002	0.002	0.000	0.000	0.000	0.000
145	B	150	GLY	0	0.004	-0.012	55.243	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.020	-0.003	50.937	0.001	0.001	0.000	0.000	0.000	0.000
147	B	152	THR	0	0.005	0.015	55.391	0.001	0.001	0.000	0.000	0.000	0.000
148	B	153	GLN	0	-0.051	-0.030	58.536	0.000	0.000	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.006	0.021	55.066	0.000	0.000	0.000	0.000	0.000	0.000
150	B	155	THR	0	-0.005	-0.008	54.915	0.002	0.002	0.000	0.000	0.000	0.000
151	B	156	VAL	0	0.007	0.011	49.144	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	157	GLY	0	0.030	0.013	50.550	0.002	0.002	0.000	0.000	0.000	0.000
153	B	158	ILE	0	-0.048	-0.034	44.266	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	159	ILE	0	0.024	0.005	43.462	0.003	0.003	0.000	0.000	0.000	0.000
155	B	160	GLY	0	0.015	0.005	41.448	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	161	LEU	0	0.003	0.005	41.883	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	162	GLY	0	0.033	0.012	38.542	0.003	0.003	0.000	0.000	0.000	0.000
158	B	163	ARG	1	0.959	0.977	35.128	0.015	0.015	0.000	0.000	0.000	0.000
159	B	164	ILE	0	0.067	0.024	33.690	0.000	0.000	0.000	0.000	0.000	0.000
160	B	165	GLY	0	0.087	0.044	38.013	0.000	0.000	0.000	0.000	0.000	0.000
161	B	166	GLN	0	-0.008	-0.006	40.621	0.002	0.002	0.000	0.000	0.000	0.000
162	B	167	ALA	0	0.002	0.011	39.400	0.001	0.001	0.000	0.000	0.000	0.000
163	B	168	ILE	0	-0.014	-0.005	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	169	ALA	0	0.016	0.003	43.334	0.001	0.001	0.000	0.000	0.000	0.000
165	B	170	ARG	1	0.818	0.885	40.901	0.027	0.027	0.000	0.000	0.000	0.000
166	B	171	ARG	1	0.863	0.951	38.807	0.050	0.050	0.000	0.000	0.000	0.000
167	B	172	LEU	0	0.045	0.018	45.996	0.000	0.000	0.000	0.000	0.000	0.000
168	B	173	LYS	1	0.971	1.010	48.907	0.020	0.020	0.000	0.000	0.000	0.000
169	B	174	PRO	0	-0.035	-0.030	49.642	0.001	0.001	0.000	0.000	0.000	0.000
170	B	175	PHE	0	-0.031	-0.013	48.450	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	GLY	0	-0.019	-0.006	53.477	0.000	0.000	0.000	0.000	0.000	0.000
172	B	177	VAL	0	-0.042	-0.011	51.923	0.001	0.001	0.000	0.000	0.000	0.000
173	B	178	GLN	0	-0.001	0.010	55.245	0.000	0.000	0.000	0.000	0.000	0.000
174	B	179	ARG	1	0.917	0.970	56.087	0.019	0.019	0.000	0.000	0.000	0.000
175	B	180	PHE	0	0.042	0.019	49.235	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	181	LEU	0	0.009	0.014	51.737	0.002	0.002	0.000	0.000	0.000	0.000
177	B	182	TYR	0	0.025	0.014	46.496	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	183	THR	0	-0.001	-0.034	47.291	0.002	0.002	0.000	0.000	0.000	0.000
179	B	184	GLY	0	0.007	-0.008	44.644	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	185	ARG	1	0.929	0.963	42.903	0.013	0.013	0.000	0.000	0.000	0.000
181	B	186	GLN	0	0.014	0.008	43.449	0.002	0.002	0.000	0.000	0.000	0.000
182	B	187	PRO	0	-0.018	0.002	45.682	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	188	ARG	1	0.889	0.945	38.706	0.015	0.015	0.000	0.000	0.000	0.000
184	B	189	PRO	0	0.024	0.006	46.091	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	190	GLU	-1	-0.902	-0.956	45.037	0.003	0.003	0.000	0.000	0.000	0.000
186	B	191	GLU	-1	-0.892	-0.945	41.547	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	192	ALA	0	-0.017	-0.011	44.821	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	193	ALA	0	0.016	0.008	48.012	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	194	GLU	-1	-0.834	-0.891	45.400	-0.021	-0.021	0.000	0.000	0.000	0.000
190	B	195	PHE	0	-0.083	-0.059	44.915	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	196	GLN	0	-0.032	-0.013	50.779	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	197	ALA	0	-0.017	0.009	49.708	0.000	0.000	0.000	0.000	0.000	0.000
193	B	198	GLU	-1	-0.909	-0.957	51.737	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	199	PHE	0	-0.085	-0.048	47.766	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	200	VAL	0	0.051	0.031	51.382	0.001	0.001	0.000	0.000	0.000	0.000
196	B	201	SER	0	0.019	0.037	51.390	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	202	THR	0	0.085	0.017	48.957	0.000	0.000	0.000	0.000	0.000	0.000
198	B	203	PRO	0	-0.021	-0.018	51.589	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	204	GLU	-1	-0.843	-0.928	55.082	-0.017	-0.017	0.000	0.000	0.000	0.000
200	B	205	LEU	0	-0.065	-0.012	49.371	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	206	ALA	0	-0.006	-0.002	53.022	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	207	ALA	0	0.023	0.025	54.218	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	208	GLN	0	-0.066	-0.038	56.783	0.000	0.000	0.000	0.000	0.000	0.000
204	B	209	SER	0	-0.066	-0.049	53.232	0.000	0.000	0.000	0.000	0.000	0.000
205	B	210	ASP	-1	-0.857	-0.931	55.288	-0.026	-0.026	0.000	0.000	0.000	0.000
206	B	211	PHE	0	-0.019	-0.025	50.471	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.037	0.019	47.935	0.002	0.002	0.000	0.000	0.000	0.000
208	B	213	VAL	0	-0.018	-0.004	43.281	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	214	VAL	0	0.009	-0.002	41.257	0.003	0.003	0.000	0.000	0.000	0.000
210	B	215	ALA	0	-0.016	0.005	39.384	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	216	CYS	0	-0.066	-0.028	38.713	0.003	0.003	0.000	0.000	0.000	0.000
212	B	217	SER	0	0.038	0.004	34.076	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	218	LEU	0	0.026	0.023	34.357	0.004	0.004	0.000	0.000	0.000	0.000
214	B	219	THR	0	-0.038	-0.029	34.879	0.001	0.001	0.000	0.000	0.000	0.000
215	B	220	PRO	0	0.093	0.027	36.783	0.000	0.000	0.000	0.000	0.000	0.000
216	B	221	ALA	0	-0.050	-0.018	39.744	0.001	0.001	0.000	0.000	0.000	0.000
217	B	222	THR	0	-0.050	-0.033	38.979	0.001	0.001	0.000	0.000	0.000	0.000
218	B	223	GLU	-1	-0.906	-0.942	39.465	-0.051	-0.051	0.000	0.000	0.000	0.000
219	B	224	GLY	0	-0.013	-0.004	41.310	0.003	0.003	0.000	0.000	0.000	0.000
220	B	225	LEU	0	-0.062	-0.015	44.007	0.003	0.003	0.000	0.000	0.000	0.000
221	B	226	CYS	0	-0.080	-0.033	45.400	0.002	0.002	0.000	0.000	0.000	0.000
222	B	227	ASN	0	0.084	0.037	47.324	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	228	LYS	1	0.997	0.993	49.724	0.030	0.030	0.000	0.000	0.000	0.000
224	B	229	ASP	-1	-0.942	-0.979	53.374	-0.024	-0.024	0.000	0.000	0.000	0.000
225	B	230	PHE	0	-0.051	-0.014	49.624	0.002	0.002	0.000	0.000	0.000	0.000
226	B	231	PHE	0	0.042	-0.011	47.947	0.001	0.001	0.000	0.000	0.000	0.000
227	B	232	GLN	0	-0.058	-0.028	53.825	0.001	0.001	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.916	0.963	55.938	0.023	0.023	0.000	0.000	0.000	0.000
229	B	234	MET	0	-0.041	0.013	51.897	0.000	0.000	0.000	0.000	0.000	0.000
230	B	235	LYS	1	0.958	0.999	56.309	0.024	0.024	0.000	0.000	0.000	0.000
231	B	236	GLU	-1	-0.861	-0.943	57.608	-0.028	-0.028	0.000	0.000	0.000	0.000
232	B	237	THR	0	-0.087	-0.047	58.985	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	238	ALA	0	-0.051	-0.009	54.466	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.011	-0.008	49.956	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	240	PHE	0	0.016	-0.007	45.412	0.001	0.001	0.000	0.000	0.000	0.000
236	B	241	ILE	0	-0.019	-0.006	43.399	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	242	ASN	0	0.035	0.014	40.390	0.003	0.003	0.000	0.000	0.000	0.000
238	B	243	ILE	0	-0.011	-0.007	37.221	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	244	SER	0	-0.018	0.001	36.677	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	245	ARG	1	0.933	0.955	29.836	0.086	0.086	0.000	0.000	0.000	0.000
241	B	246	GLY	0	0.079	0.040	36.546	0.005	0.005	0.000	0.000	0.000	0.000
242	B	247	ASP	-1	-0.825	-0.901	37.355	-0.068	-0.068	0.000	0.000	0.000	0.000
243	B	248	VAL	0	-0.047	-0.009	38.763	0.004	0.004	0.000	0.000	0.000	0.000
244	B	249	VAL	0	-0.050	-0.027	41.245	0.004	0.004	0.000	0.000	0.000	0.000
245	B	250	ASN	0	0.024	0.028	43.468	-0.003	-0.003	0.000	0.000	0.000	0.000
246	B	251	GLN	0	0.047	-0.009	41.631	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	252	ASP	-1	-0.859	-0.923	45.992	-0.047	-0.047	0.000	0.000	0.000	0.000
248	B	253	ASP	-1	-0.869	-0.939	49.179	-0.037	-0.037	0.000	0.000	0.000	0.000
249	B	254	LEU	0	-0.022	-0.004	46.363	0.001	0.001	0.000	0.000	0.000	0.000
250	B	255	TYR	0	0.023	0.005	49.486	0.001	0.001	0.000	0.000	0.000	0.000
251	B	256	GLN	0	0.045	0.020	51.015	0.002	0.002	0.000	0.000	0.000	0.000
252	B	257	ALA	0	-0.014	0.018	52.935	0.002	0.002	0.000	0.000	0.000	0.000
253	B	258	LEU	0	-0.008	-0.004	49.605	0.001	0.001	0.000	0.000	0.000	0.000
254	B	259	ALA	0	-0.020	-0.010	54.205	0.001	0.001	0.000	0.000	0.000	0.000
255	B	260	SER	0	-0.103	-0.110	56.455	0.001	0.001	0.000	0.000	0.000	0.000
256	B	261	GLY	0	-0.002	0.018	57.931	0.001	0.001	0.000	0.000	0.000	0.000
257	B	262	LYS	1	0.862	0.943	56.404	0.033	0.033	0.000	0.000	0.000	0.000
258	B	263	ILE	0	-0.013	0.010	51.649	0.001	0.001	0.000	0.000	0.000	0.000
259	B	264	ALA	0	0.015	0.021	55.954	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	265	ALA	0	-0.029	-0.026	51.800	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	266	ALA	0	-0.002	0.001	47.707	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	GLY	0	0.012	0.005	45.792	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	268	LEU	0	-0.041	-0.034	41.801	0.002	0.002	0.000	0.000	0.000	0.000
264	B	269	ASP	-1	-0.812	-0.923	36.037	-0.093	-0.093	0.000	0.000	0.000	0.000
265	B	270	VAL	0	-0.008	0.020	35.327	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	271	THR	0	-0.048	-0.036	37.022	0.004	0.004	0.000	0.000	0.000	0.000
267	B	272	SER	0	-0.055	-0.022	37.065	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	273	PRO	0	-0.021	-0.025	35.530	0.005	0.005	0.000	0.000	0.000	0.000
269	B	274	GLU	-1	-0.817	-0.870	32.987	-0.103	-0.103	0.000	0.000	0.000	0.000
270	B	275	PRO	0	0.011	-0.023	32.819	-0.007	-0.007	0.000	0.000	0.000	0.000
271	B	276	LEU	0	0.018	0.006	35.556	0.002	0.002	0.000	0.000	0.000	0.000
272	B	277	PRO	0	0.007	0.005	39.319	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	278	THR	0	0.044	-0.006	40.777	0.004	0.004	0.000	0.000	0.000	0.000
274	B	279	ASN	0	-0.037	-0.007	43.171	0.001	0.001	0.000	0.000	0.000	0.000
275	B	280	HIS	0	0.043	0.028	43.707	0.004	0.004	0.000	0.000	0.000	0.000
276	B	281	PRO	0	0.093	0.034	46.039	0.001	0.001	0.000	0.000	0.000	0.000
277	B	282	LEU	0	0.017	0.004	44.395	0.002	0.002	0.000	0.000	0.000	0.000
278	B	283	LEU	0	-0.034	-0.010	42.883	0.000	0.000	0.000	0.000	0.000	0.000
279	B	284	THR	0	-0.098	-0.041	47.451	0.001	0.001	0.000	0.000	0.000	0.000
280	B	285	LEU	0	-0.020	-0.007	50.433	0.003	0.003	0.000	0.000	0.000	0.000
281	B	286	LYS	1	0.959	0.981	50.955	0.040	0.040	0.000	0.000	0.000	0.000
282	B	287	ASN	0	-0.030	-0.013	52.666	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	288	CYS	0	-0.017	0.004	47.212	0.001	0.001	0.000	0.000	0.000	0.000
284	B	289	VAL	0	-0.006	0.003	44.315	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	290	ILE	0	0.041	0.012	40.746	0.001	0.001	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.054	-0.026	38.739	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	292	PRO	0	-0.029	-0.012	34.933	0.001	0.001	0.000	0.000	0.000	0.000
288	B	293	HIS	0	-0.035	-0.025	32.055	-0.006	-0.006	0.000	0.000	0.000	0.000
289	B	294	ILE	0	-0.070	-0.044	32.568	-0.010	-0.010	0.000	0.000	0.000	0.000
290	B	295	GLY	0	0.069	0.030	34.069	0.001	0.001	0.000	0.000	0.000	0.000
291	B	296	SER	0	0.006	-0.006	29.094	0.001	0.001	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.025	-0.020	30.519	-0.009	-0.009	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.075	0.044	31.123	0.001	0.001	0.000	0.000	0.000	0.000
294	B	299	HIS	0	0.031	0.003	28.729	-0.013	-0.013	0.000	0.000	0.000	0.000
295	B	300	ARG	1	0.964	0.987	27.587	0.090	0.090	0.000	0.000	0.000	0.000
296	B	301	THR	0	0.092	0.062	27.512	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	302	ARG	1	0.938	0.960	25.680	0.137	0.137	0.000	0.000	0.000	0.000
298	B	303	ASN	0	0.011	-0.014	23.159	-0.035	-0.035	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.012	0.000	22.556	-0.009	-0.009	0.000	0.000	0.000	0.000
300	B	305	MET	0	-0.021	0.002	23.008	0.002	0.002	0.000	0.000	0.000	0.000
301	B	306	SER	0	0.013	0.003	19.335	-0.017	-0.017	0.000	0.000	0.000	0.000
302	B	307	LEU	0	0.013	0.014	17.681	-0.024	-0.024	0.000	0.000	0.000	0.000
303	B	308	LEU	0	0.005	0.010	18.403	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.026	0.018	18.504	0.009	0.009	0.000	0.000	0.000	0.000
305	B	310	ALA	0	0.011	0.019	14.480	-0.014	-0.014	0.000	0.000	0.000	0.000
306	B	311	ASN	0	0.006	-0.016	14.269	-0.030	-0.030	0.000	0.000	0.000	0.000
307	B	312	ASN	0	0.011	0.005	15.700	0.060	0.060	0.000	0.000	0.000	0.000
308	B	313	LEU	0	0.008	0.010	10.736	0.041	0.041	0.000	0.000	0.000	0.000
309	B	314	LEU	0	-0.007	-0.011	9.071	0.047	0.047	0.000	0.000	0.000	0.000
310	B	315	ALA	0	0.049	0.041	11.388	0.105	0.105	0.000	0.000	0.000	0.000
311	B	316	GLY	0	-0.001	-0.012	13.673	0.085	0.085	0.000	0.000	0.000	0.000
312	B	317	LEU	0	-0.029	-0.039	7.328	0.100	0.100	0.000	0.000	0.000	0.000
313	B	318	ARG	1	0.794	0.868	7.810	0.128	0.128	0.000	0.000	0.000	0.000
314	B	319	GLY	0	-0.059	-0.010	10.798	0.049	0.049	0.000	0.000	0.000	0.000
315	B	320	GLU	-1	-0.893	-0.947	13.845	0.266	0.266	0.000	0.000	0.000	0.000
316	B	321	PRO	0	-0.001	0.003	16.320	-0.035	-0.035	0.000	0.000	0.000	0.000
317	B	322	MET	0	-0.022	0.005	16.879	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	323	PRO	0	-0.038	-0.024	18.599	0.000	0.000	0.000	0.000	0.000	0.000
319	B	324	SER	0	-0.046	-0.029	21.316	0.005	0.005	0.000	0.000	0.000	0.000
320	B	325	GLU	-1	-0.827	-0.913	20.760	0.053	0.053	0.000	0.000	0.000	0.000
321	B	326	LEU	0	-0.052	-0.031	22.634	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:LEU)