FMO DATABASE

FMODB ID: 2LN5R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4447502.386674
FMO2-HF: Nuclear repulsion	4325126.608997
FMO2-HF: Total energy	-122375.777676
FMO2-MP2: Total energy	-122731.410166

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.
-12.078	-3.611	3.345	-4.254	-7.557	-0.033

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 : -0.036 / q_NPA : -0.018

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	0.923	0.969	3.838	-0.514	0.799	-0.009	-0.539	-0.765	0.003
4	B	9	VAL	0	-0.015	-0.016	5.619	0.597	0.597	0.000	0.000	0.000	0.000
5	B	10	PHE	0	0.005	0.016	8.323	-0.061	-0.061	0.000	0.000	0.000	0.000
6	B	11	VAL	0	-0.022	-0.021	11.567	0.104	0.104	0.000	0.000	0.000	0.000
7	B	12	THR	0	-0.020	-0.045	14.242	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	13	ARG	1	0.867	0.911	17.711	0.244	0.244	0.000	0.000	0.000	0.000
9	B	14	ARG	1	0.820	0.912	17.838	0.245	0.245	0.000	0.000	0.000	0.000
10	B	15	ILE	0	-0.005	0.009	15.958	0.036	0.036	0.000	0.000	0.000	0.000
11	B	16	PRO	0	-0.016	-0.025	19.751	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	17	ALA	0	0.030	0.004	19.054	-0.021	-0.021	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.902	-0.955	17.864	-0.204	-0.204	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.035	0.022	16.865	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	20	ARG	1	0.934	0.960	14.238	0.326	0.326	0.000	0.000	0.000	0.000
16	B	21	VAL	0	-0.012	-0.009	13.114	-0.079	-0.079	0.000	0.000	0.000	0.000
17	B	22	ALA	0	-0.016	-0.005	12.922	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	23	LEU	0	0.001	-0.008	10.110	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	24	ALA	0	-0.008	0.000	8.586	-0.192	-0.192	0.000	0.000	0.000	0.000
20	B	25	ARG	1	0.904	0.952	9.381	0.264	0.264	0.000	0.000	0.000	0.000
21	B	26	ALA	0	-0.026	0.005	6.934	0.153	0.153	0.000	0.000	0.000	0.000
22	B	27	ALA	0	0.035	0.012	4.822	-0.455	-0.455	0.000	0.000	0.000	0.000
23	B	28	ASP	-1	-0.803	-0.866	2.786	-1.864	-0.540	1.357	-0.878	-1.803	-0.010
24	B	29	CYS	0	-0.083	-0.044	2.857	-2.241	0.339	1.006	-1.477	-2.108	-0.016
25	B	30	GLU	-1	-0.909	-0.940	2.513	-7.376	-4.258	0.981	-1.339	-2.760	-0.010
26	B	31	VAL	0	-0.022	-0.020	3.903	0.711	0.843	0.010	-0.021	-0.121	0.000
27	B	32	GLU	-1	-0.813	-0.889	7.521	-0.661	-0.661	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.069	-0.055	10.230	0.062	0.062	0.000	0.000	0.000	0.000
29	B	34	TRP	0	0.031	0.012	13.624	0.008	0.008	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.931	-0.960	16.954	-0.378	-0.378	0.000	0.000	0.000	0.000
31	B	36	SER	0	0.010	-0.010	18.314	0.040	0.040	0.000	0.000	0.000	0.000
32	B	37	ASP	-1	-0.795	-0.879	21.732	-0.248	-0.248	0.000	0.000	0.000	0.000
33	B	38	GLU	-1	-0.890	-0.937	24.501	-0.158	-0.158	0.000	0.000	0.000	0.000
34	B	39	PRO	0	-0.035	-0.009	23.937	-0.023	-0.023	0.000	0.000	0.000	0.000
35	B	40	ILE	0	-0.001	0.015	18.715	0.000	0.000	0.000	0.000	0.000	0.000
36	B	41	PRO	0	0.010	0.002	22.772	0.017	0.017	0.000	0.000	0.000	0.000
37	B	42	ALA	0	0.036	0.008	22.894	-0.017	-0.017	0.000	0.000	0.000	0.000
38	B	43	LYS	1	0.896	0.939	22.671	0.153	0.153	0.000	0.000	0.000	0.000
39	B	44	GLU	-1	-0.878	-0.947	20.409	-0.296	-0.296	0.000	0.000	0.000	0.000
40	B	45	LEU	0	-0.007	0.002	17.757	-0.043	-0.043	0.000	0.000	0.000	0.000
41	B	46	GLU	-1	-0.911	-0.962	17.779	-0.186	-0.186	0.000	0.000	0.000	0.000
42	B	47	ARG	1	0.880	0.934	14.680	0.461	0.461	0.000	0.000	0.000	0.000
43	B	48	GLY	0	-0.014	0.000	14.469	-0.036	-0.036	0.000	0.000	0.000	0.000
44	B	49	VAL	0	-0.026	-0.020	12.922	-0.090	-0.090	0.000	0.000	0.000	0.000
45	B	50	ALA	0	0.000	0.024	13.423	0.011	0.011	0.000	0.000	0.000	0.000
46	B	51	GLY	0	-0.031	-0.024	10.587	-0.100	-0.100	0.000	0.000	0.000	0.000
47	B	52	ALA	0	-0.055	-0.019	9.236	-0.117	-0.117	0.000	0.000	0.000	0.000
48	B	53	HIS	0	0.052	0.017	5.928	-0.158	-0.158	0.000	0.000	0.000	0.000
49	B	54	GLY	0	0.020	0.001	9.608	0.177	0.177	0.000	0.000	0.000	0.000
50	B	55	LEU	0	-0.011	0.012	11.083	-0.136	-0.136	0.000	0.000	0.000	0.000
51	B	56	LEU	0	-0.021	-0.011	13.847	0.063	0.063	0.000	0.000	0.000	0.000
52	B	57	CYS	0	-0.036	-0.001	15.498	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	58	LEU	0	-0.006	-0.029	18.859	0.017	0.017	0.000	0.000	0.000	0.000
54	B	59	LEU	0	0.022	0.011	22.452	0.004	0.004	0.000	0.000	0.000	0.000
55	B	60	SER	0	0.003	-0.001	24.337	0.006	0.006	0.000	0.000	0.000	0.000
56	B	61	ASP	-1	-0.801	-0.858	21.028	-0.231	-0.231	0.000	0.000	0.000	0.000
57	B	62	HIS	0	0.036	0.021	23.969	0.008	0.008	0.000	0.000	0.000	0.000
58	B	63	VAL	0	-0.012	-0.007	20.205	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	64	ASP	-1	-0.811	-0.916	23.035	-0.081	-0.081	0.000	0.000	0.000	0.000
60	B	65	LYS	1	0.841	0.893	23.480	0.020	0.020	0.000	0.000	0.000	0.000
61	B	66	ARG	1	0.960	0.981	23.660	0.091	0.091	0.000	0.000	0.000	0.000
62	B	67	ILE	0	0.025	0.029	19.032	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	68	LEU	0	0.002	-0.002	19.138	-0.015	-0.015	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.839	-0.915	19.054	-0.037	-0.037	0.000	0.000	0.000	0.000
65	B	70	ALA	0	-0.029	-0.009	18.768	0.005	0.005	0.000	0.000	0.000	0.000
66	B	71	ALA	0	0.005	0.021	15.076	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	72	GLY	0	0.053	0.046	14.054	-0.047	-0.047	0.000	0.000	0.000	0.000
68	B	73	ALA	0	-0.056	-0.067	14.752	0.004	0.004	0.000	0.000	0.000	0.000
69	B	74	ASN	0	-0.058	-0.028	9.053	0.215	0.215	0.000	0.000	0.000	0.000
70	B	75	LEU	0	-0.005	0.022	11.653	0.040	0.040	0.000	0.000	0.000	0.000
71	B	76	LYS	1	0.876	0.934	9.841	-0.594	-0.594	0.000	0.000	0.000	0.000
72	B	77	VAL	0	-0.057	-0.017	12.121	0.018	0.018	0.000	0.000	0.000	0.000
73	B	78	ILE	0	0.030	0.021	14.368	-0.074	-0.074	0.000	0.000	0.000	0.000
74	B	79	SER	0	-0.060	-0.040	16.151	0.049	0.049	0.000	0.000	0.000	0.000
75	B	80	THR	0	0.051	0.000	17.775	-0.029	-0.029	0.000	0.000	0.000	0.000
76	B	81	MET	0	-0.053	-0.016	20.278	0.021	0.021	0.000	0.000	0.000	0.000
77	B	82	SER	0	-0.033	-0.029	22.186	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.010	0.025	25.409	0.005	0.005	0.000	0.000	0.000	0.000
79	B	84	GLY	0	0.004	-0.007	28.144	0.009	0.009	0.000	0.000	0.000	0.000
80	B	85	ILE	0	0.043	0.001	25.830	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	86	ASP	-1	-0.808	-0.881	27.531	-0.072	-0.072	0.000	0.000	0.000	0.000
82	B	87	HIS	0	0.034	0.038	23.141	0.013	0.013	0.000	0.000	0.000	0.000
83	B	88	LEU	0	-0.024	-0.011	22.093	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	89	ALA	0	0.020	0.013	24.958	0.012	0.012	0.000	0.000	0.000	0.000
85	B	90	LEU	0	0.002	-0.011	25.495	0.008	0.008	0.000	0.000	0.000	0.000
86	B	91	ASP	-1	-0.903	-0.943	26.314	0.010	0.010	0.000	0.000	0.000	0.000
87	B	92	GLU	-1	-0.787	-0.895	24.776	0.003	0.003	0.000	0.000	0.000	0.000
88	B	93	ILE	0	0.032	0.013	21.068	0.010	0.010	0.000	0.000	0.000	0.000
89	B	94	LYS	1	0.973	0.989	22.238	-0.028	-0.028	0.000	0.000	0.000	0.000
90	B	95	LYS	1	0.813	0.910	24.378	0.000	0.000	0.000	0.000	0.000	0.000
91	B	96	ARG	1	0.720	0.829	20.051	0.036	0.036	0.000	0.000	0.000	0.000
92	B	97	GLY	0	0.001	0.012	19.768	0.018	0.018	0.000	0.000	0.000	0.000
93	B	98	ILE	0	-0.073	-0.022	16.977	0.021	0.021	0.000	0.000	0.000	0.000
94	B	99	ARG	1	0.795	0.887	15.051	-0.175	-0.175	0.000	0.000	0.000	0.000
95	B	100	VAL	0	0.045	0.014	18.116	-0.031	-0.031	0.000	0.000	0.000	0.000
96	B	101	GLY	0	-0.001	0.018	19.477	0.021	0.021	0.000	0.000	0.000	0.000
97	B	102	TYR	0	-0.019	-0.001	20.468	-0.023	-0.023	0.000	0.000	0.000	0.000
98	B	103	THR	0	-0.010	-0.044	22.762	0.000	0.000	0.000	0.000	0.000	0.000
99	B	104	PRO	0	0.026	0.023	25.213	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	105	ASP	-1	-0.882	-0.941	28.200	-0.030	-0.030	0.000	0.000	0.000	0.000
101	B	106	VAL	0	-0.048	-0.031	25.997	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	107	LEU	0	0.014	-0.013	28.388	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	108	THR	0	-0.035	-0.001	31.091	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	109	ASP	-1	-0.822	-0.907	34.300	-0.041	-0.041	0.000	0.000	0.000	0.000
105	B	110	THR	0	-0.016	-0.021	32.704	0.003	0.003	0.000	0.000	0.000	0.000
106	B	111	THR	0	0.002	0.007	33.585	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	112	ALA	0	0.002	-0.001	35.995	0.002	0.002	0.000	0.000	0.000	0.000
108	B	113	GLU	-1	-0.923	-0.937	38.356	-0.057	-0.057	0.000	0.000	0.000	0.000
109	B	114	LEU	0	0.005	0.007	36.924	0.002	0.002	0.000	0.000	0.000	0.000
110	B	115	ALA	0	0.012	0.003	39.439	0.001	0.001	0.000	0.000	0.000	0.000
111	B	116	VAL	0	0.001	0.001	41.505	0.002	0.002	0.000	0.000	0.000	0.000
112	B	117	SER	0	0.001	-0.002	42.133	0.002	0.002	0.000	0.000	0.000	0.000
113	B	118	LEU	0	-0.007	0.014	41.401	0.001	0.001	0.000	0.000	0.000	0.000
114	B	119	LEU	0	0.027	0.020	44.238	0.002	0.002	0.000	0.000	0.000	0.000
115	B	120	LEU	0	0.002	-0.001	47.199	0.002	0.002	0.000	0.000	0.000	0.000
116	B	121	THR	0	-0.032	-0.028	46.024	0.001	0.001	0.000	0.000	0.000	0.000
117	B	122	THR	0	0.010	-0.004	47.098	0.000	0.000	0.000	0.000	0.000	0.000
118	B	123	CYS	0	-0.097	-0.027	49.651	0.002	0.002	0.000	0.000	0.000	0.000
119	B	124	ARG	1	0.925	0.941	52.004	0.036	0.036	0.000	0.000	0.000	0.000
120	B	125	ARG	1	0.808	0.887	52.661	0.036	0.036	0.000	0.000	0.000	0.000
121	B	126	LEU	0	0.005	0.008	48.999	0.000	0.000	0.000	0.000	0.000	0.000
122	B	127	PRO	0	0.012	0.014	47.848	0.000	0.000	0.000	0.000	0.000	0.000
123	B	128	GLU	-1	-0.736	-0.840	50.290	-0.039	-0.039	0.000	0.000	0.000	0.000
124	B	129	ALA	0	0.015	0.006	53.779	0.000	0.000	0.000	0.000	0.000	0.000
125	B	130	ILE	0	-0.047	-0.037	48.157	0.000	0.000	0.000	0.000	0.000	0.000
126	B	131	GLU	-1	-0.847	-0.914	51.097	-0.056	-0.056	0.000	0.000	0.000	0.000
127	B	132	GLU	-1	-0.856	-0.930	53.384	-0.039	-0.039	0.000	0.000	0.000	0.000
128	B	133	VAL	0	-0.094	-0.046	54.578	0.001	0.001	0.000	0.000	0.000	0.000
129	B	134	LYS	1	0.811	0.894	48.428	0.060	0.060	0.000	0.000	0.000	0.000
130	B	135	ASN	0	-0.019	-0.002	54.710	0.001	0.001	0.000	0.000	0.000	0.000
131	B	136	GLY	0	-0.008	-0.002	57.248	0.001	0.001	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.034	0.032	59.765	0.002	0.002	0.000	0.000	0.000	0.000
133	B	138	TRP	0	-0.109	-0.052	58.469	0.002	0.002	0.000	0.000	0.000	0.000
134	B	139	THR	0	0.033	0.004	61.781	0.001	0.001	0.000	0.000	0.000	0.000
135	B	140	SER	0	-0.006	-0.008	64.860	0.001	0.001	0.000	0.000	0.000	0.000
136	B	141	TRP	0	0.032	0.029	63.501	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	142	LYS	1	0.905	0.942	64.893	0.033	0.033	0.000	0.000	0.000	0.000
138	B	143	PRO	0	0.021	0.009	65.266	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	144	LEU	0	-0.021	-0.013	66.431	0.000	0.000	0.000	0.000	0.000	0.000
140	B	145	TRP	0	-0.011	0.000	60.200	0.000	0.000	0.000	0.000	0.000	0.000
141	B	146	LEU	0	0.003	-0.002	57.074	0.000	0.000	0.000	0.000	0.000	0.000
142	B	147	CYS	0	-0.013	0.010	58.843	0.000	0.000	0.000	0.000	0.000	0.000
143	B	148	GLY	0	0.046	0.024	57.019	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	149	TYR	0	0.005	0.017	56.745	0.002	0.002	0.000	0.000	0.000	0.000
145	B	150	GLY	0	-0.002	-0.017	55.392	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.019	-0.001	50.921	0.001	0.001	0.000	0.000	0.000	0.000
147	B	152	THR	0	0.021	0.028	55.462	0.001	0.001	0.000	0.000	0.000	0.000
148	B	153	GLN	0	-0.060	-0.026	58.630	0.000	0.000	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.014	-0.001	55.213	0.000	0.000	0.000	0.000	0.000	0.000
150	B	155	THR	0	-0.023	-0.016	55.085	0.002	0.002	0.000	0.000	0.000	0.000
151	B	156	VAL	0	0.006	0.010	49.198	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	157	GLY	0	0.034	0.013	50.590	0.002	0.002	0.000	0.000	0.000	0.000
153	B	158	ILE	0	-0.051	-0.034	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	159	ILE	0	0.019	0.001	43.605	0.003	0.003	0.000	0.000	0.000	0.000
155	B	160	GLY	0	0.012	0.005	41.496	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	161	LEU	0	-0.004	0.001	41.925	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	162	GLY	0	0.030	0.013	38.582	0.003	0.003	0.000	0.000	0.000	0.000
158	B	163	ARG	1	0.946	0.972	35.065	0.012	0.012	0.000	0.000	0.000	0.000
159	B	164	ILE	0	0.057	0.015	33.738	0.000	0.000	0.000	0.000	0.000	0.000
160	B	165	GLY	0	0.082	0.040	38.041	0.000	0.000	0.000	0.000	0.000	0.000
161	B	166	GLN	0	-0.007	-0.001	40.564	0.000	0.000	0.000	0.000	0.000	0.000
162	B	167	ALA	0	0.013	0.019	39.328	0.001	0.001	0.000	0.000	0.000	0.000
163	B	168	ILE	0	-0.018	-0.007	40.476	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	169	ALA	0	0.014	0.002	43.356	0.000	0.000	0.000	0.000	0.000	0.000
165	B	170	ARG	1	0.788	0.846	40.661	0.023	0.023	0.000	0.000	0.000	0.000
166	B	171	ARG	1	0.776	0.865	38.992	0.047	0.047	0.000	0.000	0.000	0.000
167	B	172	LEU	0	0.034	0.012	45.902	0.000	0.000	0.000	0.000	0.000	0.000
168	B	173	LYS	1	0.912	0.970	48.878	0.017	0.017	0.000	0.000	0.000	0.000
169	B	174	PRO	0	-0.024	-0.019	49.421	0.001	0.001	0.000	0.000	0.000	0.000
170	B	175	PHE	0	-0.032	-0.013	48.366	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	GLY	0	-0.016	-0.006	53.496	0.000	0.000	0.000	0.000	0.000	0.000
172	B	177	VAL	0	-0.041	-0.010	51.918	0.001	0.001	0.000	0.000	0.000	0.000
173	B	178	GLN	0	-0.005	0.006	55.257	0.001	0.001	0.000	0.000	0.000	0.000
174	B	179	ARG	1	0.844	0.911	56.013	0.015	0.015	0.000	0.000	0.000	0.000
175	B	180	PHE	0	0.033	0.020	49.318	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	181	LEU	0	0.006	0.019	51.792	0.002	0.002	0.000	0.000	0.000	0.000
177	B	182	TYR	0	0.026	0.007	46.375	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	183	THR	0	-0.009	-0.009	47.109	0.002	0.002	0.000	0.000	0.000	0.000
179	B	184	GLY	0	0.019	-0.009	44.701	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	185	ARG	1	0.922	0.960	43.127	0.008	0.008	0.000	0.000	0.000	0.000
181	B	186	GLN	0	0.007	0.001	43.311	0.002	0.002	0.000	0.000	0.000	0.000
182	B	187	PRO	0	-0.013	0.009	45.688	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	188	ARG	1	0.872	0.919	38.852	0.009	0.009	0.000	0.000	0.000	0.000
184	B	189	PRO	0	0.027	0.012	46.098	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	190	GLU	-1	-0.898	-0.953	45.092	0.006	0.006	0.000	0.000	0.000	0.000
186	B	191	GLU	-1	-0.854	-0.920	41.599	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	192	ALA	0	-0.016	-0.014	44.830	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	193	ALA	0	0.026	0.015	48.022	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	194	GLU	-1	-0.787	-0.838	45.120	-0.017	-0.017	0.000	0.000	0.000	0.000
190	B	195	PHE	0	-0.075	-0.058	44.720	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	196	GLN	0	-0.032	-0.011	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	197	ALA	0	-0.008	0.015	49.637	0.000	0.000	0.000	0.000	0.000	0.000
193	B	198	GLU	-1	-0.845	-0.922	51.765	-0.009	-0.009	0.000	0.000	0.000	0.000
194	B	199	PHE	0	-0.062	-0.041	47.423	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	200	VAL	0	0.048	0.028	51.424	0.001	0.001	0.000	0.000	0.000	0.000
196	B	201	SER	0	0.012	0.017	51.444	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	202	THR	0	0.074	0.016	49.210	0.000	0.000	0.000	0.000	0.000	0.000
198	B	203	PRO	0	-0.012	-0.015	51.646	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	204	GLU	-1	-0.813	-0.897	55.140	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	205	LEU	0	-0.059	-0.010	49.160	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	206	ALA	0	-0.008	-0.006	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	207	ALA	0	0.022	0.023	54.267	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	208	GLN	0	-0.034	-0.023	56.631	0.000	0.000	0.000	0.000	0.000	0.000
204	B	209	SER	0	-0.056	-0.047	53.279	0.000	0.000	0.000	0.000	0.000	0.000
205	B	210	ASP	-1	-0.836	-0.901	55.328	-0.022	-0.022	0.000	0.000	0.000	0.000
206	B	211	PHE	0	-0.009	-0.016	50.493	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.035	0.018	47.873	0.002	0.002	0.000	0.000	0.000	0.000
208	B	213	VAL	0	-0.013	-0.006	43.315	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	214	VAL	0	-0.001	0.001	41.547	0.003	0.003	0.000	0.000	0.000	0.000
210	B	215	ALA	0	-0.007	0.005	39.424	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	216	CYS	0	-0.049	-0.022	38.776	0.003	0.003	0.000	0.000	0.000	0.000
212	B	217	SER	0	0.020	0.003	34.387	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	218	LEU	0	0.034	0.029	34.418	0.003	0.003	0.000	0.000	0.000	0.000
214	B	219	THR	0	-0.042	-0.030	34.946	0.002	0.002	0.000	0.000	0.000	0.000
215	B	220	PRO	0	0.113	0.038	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	221	ALA	0	-0.057	-0.019	39.820	0.000	0.000	0.000	0.000	0.000	0.000
217	B	222	THR	0	-0.049	-0.047	39.179	0.001	0.001	0.000	0.000	0.000	0.000
218	B	223	GLU	-1	-0.924	-0.948	39.122	-0.040	-0.040	0.000	0.000	0.000	0.000
219	B	224	GLY	0	0.008	0.009	41.379	0.003	0.003	0.000	0.000	0.000	0.000
220	B	225	LEU	0	-0.043	-0.010	44.072	0.003	0.003	0.000	0.000	0.000	0.000
221	B	226	CYS	0	-0.067	-0.031	45.458	0.002	0.002	0.000	0.000	0.000	0.000
222	B	227	ASN	0	0.026	0.013	47.382	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	228	LYS	1	1.012	1.001	49.785	0.024	0.024	0.000	0.000	0.000	0.000
224	B	229	ASP	-1	-0.891	-0.948	53.435	-0.019	-0.019	0.000	0.000	0.000	0.000
225	B	230	PHE	0	-0.024	-0.003	49.861	0.001	0.001	0.000	0.000	0.000	0.000
226	B	231	PHE	0	0.050	-0.006	47.988	0.000	0.000	0.000	0.000	0.000	0.000
227	B	232	GLN	0	-0.060	-0.032	53.879	0.000	0.000	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.835	0.914	55.988	0.020	0.020	0.000	0.000	0.000	0.000
229	B	234	MET	0	-0.039	0.017	51.923	0.000	0.000	0.000	0.000	0.000	0.000
230	B	235	LYS	1	0.879	0.938	56.357	0.021	0.021	0.000	0.000	0.000	0.000
231	B	236	GLU	-1	-0.874	-0.947	57.651	-0.024	-0.024	0.000	0.000	0.000	0.000
232	B	237	THR	0	-0.081	-0.042	59.023	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	238	ALA	0	-0.051	-0.008	54.592	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.010	-0.011	50.002	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	240	PHE	0	0.016	-0.004	45.520	0.001	0.001	0.000	0.000	0.000	0.000
236	B	241	ILE	0	-0.017	-0.005	43.462	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	242	ASN	0	0.021	0.007	40.492	0.003	0.003	0.000	0.000	0.000	0.000
238	B	243	ILE	0	0.000	-0.007	37.349	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	244	SER	0	-0.018	0.004	36.719	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	245	ARG	1	0.864	0.907	30.462	0.071	0.071	0.000	0.000	0.000	0.000
241	B	246	GLY	0	0.067	0.034	36.598	0.004	0.004	0.000	0.000	0.000	0.000
242	B	247	ASP	-1	-0.833	-0.902	37.271	-0.059	-0.059	0.000	0.000	0.000	0.000
243	B	248	VAL	0	-0.033	-0.005	38.810	0.004	0.004	0.000	0.000	0.000	0.000
244	B	249	VAL	0	-0.056	-0.027	41.305	0.004	0.004	0.000	0.000	0.000	0.000
245	B	250	ASN	0	-0.004	0.004	43.529	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	251	GLN	0	0.025	-0.020	41.875	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	252	ASP	-1	-0.874	-0.930	46.048	-0.041	-0.041	0.000	0.000	0.000	0.000
248	B	253	ASP	-1	-0.820	-0.909	49.237	-0.031	-0.031	0.000	0.000	0.000	0.000
249	B	254	LEU	0	-0.007	0.001	46.385	0.001	0.001	0.000	0.000	0.000	0.000
250	B	255	TYR	0	0.022	0.004	49.543	0.001	0.001	0.000	0.000	0.000	0.000
251	B	256	GLN	0	0.036	0.016	51.065	0.002	0.002	0.000	0.000	0.000	0.000
252	B	257	ALA	0	-0.017	-0.007	52.965	0.002	0.002	0.000	0.000	0.000	0.000
253	B	258	LEU	0	-0.014	-0.005	49.701	0.001	0.001	0.000	0.000	0.000	0.000
254	B	259	ALA	0	-0.012	-0.004	54.249	0.000	0.000	0.000	0.000	0.000	0.000
255	B	260	SER	0	-0.107	-0.079	56.500	0.001	0.001	0.000	0.000	0.000	0.000
256	B	261	GLY	0	0.018	0.027	57.974	0.001	0.001	0.000	0.000	0.000	0.000
257	B	262	LYS	1	0.851	0.928	56.481	0.028	0.028	0.000	0.000	0.000	0.000
258	B	263	ILE	0	-0.011	0.010	51.694	0.001	0.001	0.000	0.000	0.000	0.000
259	B	264	ALA	0	0.020	0.024	55.941	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	265	ALA	0	-0.031	-0.028	51.838	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	266	ALA	0	-0.005	-0.002	47.791	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	GLY	0	0.018	0.005	45.824	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	268	LEU	0	-0.038	-0.030	41.827	0.002	0.002	0.000	0.000	0.000	0.000
264	B	269	ASP	-1	-0.807	-0.922	36.245	-0.083	-0.083	0.000	0.000	0.000	0.000
265	B	270	VAL	0	-0.019	0.010	35.410	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	271	THR	0	-0.039	-0.029	37.062	0.004	0.004	0.000	0.000	0.000	0.000
267	B	272	SER	0	-0.061	-0.020	37.116	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	273	PRO	0	-0.017	-0.027	35.582	0.005	0.005	0.000	0.000	0.000	0.000
269	B	274	GLU	-1	-0.810	-0.865	33.008	-0.090	-0.090	0.000	0.000	0.000	0.000
270	B	275	PRO	0	0.010	-0.022	32.907	-0.006	-0.006	0.000	0.000	0.000	0.000
271	B	276	LEU	0	0.024	0.005	35.598	0.002	0.002	0.000	0.000	0.000	0.000
272	B	277	PRO	0	0.007	0.002	39.363	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	278	THR	0	0.047	-0.002	40.996	0.003	0.003	0.000	0.000	0.000	0.000
274	B	279	ASN	0	-0.044	-0.014	43.276	0.000	0.000	0.000	0.000	0.000	0.000
275	B	280	HIS	0	0.052	0.037	43.905	0.003	0.003	0.000	0.000	0.000	0.000
276	B	281	PRO	0	0.092	0.036	46.084	0.000	0.000	0.000	0.000	0.000	0.000
277	B	282	LEU	0	0.025	0.011	44.750	0.002	0.002	0.000	0.000	0.000	0.000
278	B	283	LEU	0	-0.040	-0.012	42.958	0.000	0.000	0.000	0.000	0.000	0.000
279	B	284	THR	0	-0.100	-0.050	47.502	0.001	0.001	0.000	0.000	0.000	0.000
280	B	285	LEU	0	-0.019	-0.001	50.468	0.002	0.002	0.000	0.000	0.000	0.000
281	B	286	LYS	1	0.898	0.937	51.052	0.037	0.037	0.000	0.000	0.000	0.000
282	B	287	ASN	0	-0.039	-0.018	52.827	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	288	CYS	0	-0.002	0.006	46.600	0.001	0.001	0.000	0.000	0.000	0.000
284	B	289	VAL	0	-0.016	0.001	44.534	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	290	ILE	0	0.025	0.005	40.917	0.001	0.001	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.046	-0.017	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	292	PRO	0	-0.019	-0.013	35.226	0.001	0.001	0.000	0.000	0.000	0.000
288	B	293	HIS	0	-0.050	-0.028	32.377	-0.006	-0.006	0.000	0.000	0.000	0.000
289	B	294	ILE	0	-0.053	-0.044	32.690	-0.009	-0.009	0.000	0.000	0.000	0.000
290	B	295	GLY	0	0.072	0.039	34.315	0.001	0.001	0.000	0.000	0.000	0.000
291	B	296	SER	0	-0.001	-0.007	29.224	0.001	0.001	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.031	-0.021	30.875	-0.008	-0.008	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.073	0.038	31.539	0.001	0.001	0.000	0.000	0.000	0.000
294	B	299	HIS	0	0.036	0.011	29.200	-0.011	-0.011	0.000	0.000	0.000	0.000
295	B	300	ARG	1	0.994	1.004	27.898	0.087	0.087	0.000	0.000	0.000	0.000
296	B	301	THR	0	0.080	0.070	27.581	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	302	ARG	1	0.929	0.953	26.200	0.124	0.124	0.000	0.000	0.000	0.000
298	B	303	ASN	0	-0.020	-0.032	23.537	-0.029	-0.029	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.013	-0.014	22.627	-0.008	-0.008	0.000	0.000	0.000	0.000
300	B	305	MET	0	-0.016	0.003	22.846	0.003	0.003	0.000	0.000	0.000	0.000
301	B	306	SER	0	0.015	0.005	19.722	-0.014	-0.014	0.000	0.000	0.000	0.000
302	B	307	LEU	0	0.009	0.011	17.464	-0.021	-0.021	0.000	0.000	0.000	0.000
303	B	308	LEU	0	0.000	0.010	18.137	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.024	0.020	18.554	0.010	0.010	0.000	0.000	0.000	0.000
305	B	310	ALA	0	0.019	0.015	14.367	-0.010	-0.010	0.000	0.000	0.000	0.000
306	B	311	ASN	0	-0.003	-0.016	14.031	-0.025	-0.025	0.000	0.000	0.000	0.000
307	B	312	ASN	0	0.010	0.000	15.600	0.058	0.058	0.000	0.000	0.000	0.000
308	B	313	LEU	0	0.014	0.015	10.383	0.043	0.043	0.000	0.000	0.000	0.000
309	B	314	LEU	0	-0.011	-0.009	8.968	0.048	0.048	0.000	0.000	0.000	0.000
310	B	315	ALA	0	0.048	0.037	11.392	0.102	0.102	0.000	0.000	0.000	0.000
311	B	316	GLY	0	0.010	-0.010	13.670	0.083	0.083	0.000	0.000	0.000	0.000
312	B	317	LEU	0	-0.033	-0.041	6.910	0.104	0.104	0.000	0.000	0.000	0.000
313	B	318	ARG	1	0.826	0.895	7.888	0.153	0.153	0.000	0.000	0.000	0.000
314	B	319	GLY	0	-0.060	-0.012	10.788	0.041	0.041	0.000	0.000	0.000	0.000
315	B	320	GLU	-1	-0.893	-0.940	13.934	0.251	0.251	0.000	0.000	0.000	0.000
316	B	321	PRO	0	0.012	-0.002	16.311	-0.030	-0.030	0.000	0.000	0.000	0.000
317	B	322	MET	0	-0.020	0.005	16.857	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	323	PRO	0	-0.043	-0.029	18.643	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	324	SER	0	-0.022	-0.010	21.331	0.004	0.004	0.000	0.000	0.000	0.000
320	B	325	GLU	-1	-0.818	-0.903	20.429	0.068	0.068	0.000	0.000	0.000	0.000
321	B	326	LEU	0	-0.047	-0.028	22.638	0.004	0.004	0.000	0.000	0.000	0.000

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