FMO DATABASE

FMODB ID: 6GYRZ

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4459382.17727
FMO2-HF: Nuclear repulsion	4337005.717207
FMO2-HF: Total energy	-122376.460063
FMO2-MP2: Total energy	-122732.043442

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.
-14.26	-4.569	5.872	-5.658	-9.908	-0.051

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 : -0.051 / q_NPA : -0.025

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	0.913	0.981	3.860	-0.443	0.803	-0.007	-0.494	-0.745	0.003
4	B	9	VAL	0	-0.019	-0.017	5.553	0.621	0.621	0.000	0.000	0.000	0.000
5	B	10	PHE	0	-0.011	0.005	8.189	-0.049	-0.049	0.000	0.000	0.000	0.000
6	B	11	VAL	0	-0.018	-0.016	11.434	0.076	0.076	0.000	0.000	0.000	0.000
7	B	12	THR	0	-0.013	-0.039	14.110	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	13	ARG	1	0.844	0.913	17.640	0.259	0.259	0.000	0.000	0.000	0.000
9	B	14	ARG	1	0.828	0.891	17.590	0.258	0.258	0.000	0.000	0.000	0.000
10	B	15	ILE	0	-0.012	0.006	15.676	0.031	0.031	0.000	0.000	0.000	0.000
11	B	16	PRO	0	-0.005	-0.012	19.568	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	17	ALA	0	0.024	0.014	19.016	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.894	-0.954	17.730	-0.242	-0.242	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.046	0.027	16.588	-0.019	-0.019	0.000	0.000	0.000	0.000
15	B	20	ARG	1	0.939	0.965	13.815	0.344	0.344	0.000	0.000	0.000	0.000
16	B	21	VAL	0	-0.037	-0.017	12.889	-0.084	-0.084	0.000	0.000	0.000	0.000
17	B	22	ALA	0	-0.018	-0.011	13.013	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	23	LEU	0	0.015	0.001	9.937	-0.024	-0.024	0.000	0.000	0.000	0.000
19	B	24	ALA	0	-0.015	-0.003	8.415	-0.218	-0.218	0.000	0.000	0.000	0.000
20	B	25	ARG	1	0.905	0.952	9.393	0.377	0.377	0.000	0.000	0.000	0.000
21	B	26	ALA	0	-0.017	0.006	6.985	0.186	0.186	0.000	0.000	0.000	0.000
22	B	27	ALA	0	0.020	0.004	4.316	-0.830	-0.672	-0.001	-0.022	-0.136	0.000
23	B	28	ASP	-1	-0.788	-0.862	2.922	-1.932	-0.348	0.865	-0.855	-1.594	-0.009
24	B	29	CYS	0	-0.068	-0.031	2.675	-2.504	0.458	1.487	-1.887	-2.563	-0.020
25	B	30	GLU	-1	-0.870	-0.928	2.401	-9.399	-5.718	3.497	-2.494	-4.684	-0.025
26	B	31	VAL	0	-0.035	-0.032	3.517	0.803	0.863	0.031	0.094	-0.186	0.000
27	B	32	GLU	-1	-0.806	-0.873	7.267	-0.517	-0.517	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.063	-0.060	10.112	0.025	0.025	0.000	0.000	0.000	0.000
29	B	34	TRP	0	0.036	0.017	13.405	0.017	0.017	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.916	-0.951	16.999	-0.364	-0.364	0.000	0.000	0.000	0.000
31	B	36	SER	0	0.023	0.004	18.112	0.038	0.038	0.000	0.000	0.000	0.000
32	B	37	ASP	-1	-0.792	-0.872	21.252	-0.275	-0.275	0.000	0.000	0.000	0.000
33	B	38	GLU	-1	-0.888	-0.933	23.851	-0.164	-0.164	0.000	0.000	0.000	0.000
34	B	39	PRO	0	-0.054	-0.026	23.597	-0.024	-0.024	0.000	0.000	0.000	0.000
35	B	40	ILE	0	0.016	0.022	18.395	0.003	0.003	0.000	0.000	0.000	0.000
36	B	41	PRO	0	0.008	0.003	22.359	0.017	0.017	0.000	0.000	0.000	0.000
37	B	42	ALA	0	0.037	0.011	22.730	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	43	LYS	1	0.843	0.908	22.472	0.151	0.151	0.000	0.000	0.000	0.000
39	B	44	GLU	-1	-0.856	-0.940	19.978	-0.283	-0.283	0.000	0.000	0.000	0.000
40	B	45	LEU	0	-0.022	-0.003	17.672	-0.043	-0.043	0.000	0.000	0.000	0.000
41	B	46	GLU	-1	-0.863	-0.938	17.682	-0.184	-0.184	0.000	0.000	0.000	0.000
42	B	47	ARG	1	0.830	0.912	14.177	0.453	0.453	0.000	0.000	0.000	0.000
43	B	48	GLY	0	0.000	0.000	14.297	-0.034	-0.034	0.000	0.000	0.000	0.000
44	B	49	VAL	0	-0.030	-0.029	12.798	-0.099	-0.099	0.000	0.000	0.000	0.000
45	B	50	ALA	0	0.009	0.027	13.082	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	51	GLY	0	-0.006	-0.009	10.282	-0.101	-0.101	0.000	0.000	0.000	0.000
47	B	52	ALA	0	-0.063	-0.027	9.014	-0.120	-0.120	0.000	0.000	0.000	0.000
48	B	53	HIS	0	0.059	0.024	5.832	-0.178	-0.178	0.000	0.000	0.000	0.000
49	B	54	GLY	0	0.017	-0.003	9.540	0.167	0.167	0.000	0.000	0.000	0.000
50	B	55	LEU	0	-0.028	-0.004	11.045	-0.122	-0.122	0.000	0.000	0.000	0.000
51	B	56	LEU	0	-0.013	-0.004	13.636	0.064	0.064	0.000	0.000	0.000	0.000
52	B	57	CYS	0	-0.020	-0.009	15.202	-0.017	-0.017	0.000	0.000	0.000	0.000
53	B	58	LEU	0	0.000	-0.023	18.665	0.016	0.016	0.000	0.000	0.000	0.000
54	B	59	LEU	0	0.011	0.002	22.268	0.005	0.005	0.000	0.000	0.000	0.000
55	B	60	SER	0	-0.007	-0.015	24.194	0.010	0.010	0.000	0.000	0.000	0.000
56	B	61	ASP	-1	-0.802	-0.841	21.026	-0.251	-0.251	0.000	0.000	0.000	0.000
57	B	62	HIS	0	0.014	-0.006	23.551	0.001	0.001	0.000	0.000	0.000	0.000
58	B	63	VAL	0	0.002	0.011	19.891	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	64	ASP	-1	-0.827	-0.915	22.760	-0.088	-0.088	0.000	0.000	0.000	0.000
60	B	65	LYS	1	0.855	0.899	23.345	0.028	0.028	0.000	0.000	0.000	0.000
61	B	66	ARG	1	0.960	0.986	23.733	0.100	0.100	0.000	0.000	0.000	0.000
62	B	67	ILE	0	0.020	0.016	18.785	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.006	-0.006	18.984	-0.016	-0.016	0.000	0.000	0.000	0.000
64	B	69	ASP	-1	-0.826	-0.912	19.342	-0.039	-0.039	0.000	0.000	0.000	0.000
65	B	70	ALA	0	-0.035	-0.016	18.788	0.009	0.009	0.000	0.000	0.000	0.000
66	B	71	ALA	0	0.018	0.038	14.676	-0.019	-0.019	0.000	0.000	0.000	0.000
67	B	72	GLY	0	0.017	0.013	13.956	-0.035	-0.035	0.000	0.000	0.000	0.000
68	B	73	ALA	0	-0.032	-0.052	15.454	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	74	ASN	0	-0.040	-0.015	9.148	0.191	0.191	0.000	0.000	0.000	0.000
70	B	75	LEU	0	-0.019	0.012	11.593	0.019	0.019	0.000	0.000	0.000	0.000
71	B	76	LYS	1	0.867	0.925	9.935	-0.385	-0.385	0.000	0.000	0.000	0.000
72	B	77	VAL	0	-0.064	-0.016	12.048	0.022	0.022	0.000	0.000	0.000	0.000
73	B	78	ILE	0	0.027	0.021	14.315	-0.072	-0.072	0.000	0.000	0.000	0.000
74	B	79	SER	0	-0.048	-0.042	16.012	0.053	0.053	0.000	0.000	0.000	0.000
75	B	80	THR	0	0.041	0.026	17.699	-0.038	-0.038	0.000	0.000	0.000	0.000
76	B	81	MET	0	-0.039	-0.012	19.883	0.022	0.022	0.000	0.000	0.000	0.000
77	B	82	SER	0	-0.035	-0.036	21.902	0.005	0.005	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.006	0.018	25.155	0.003	0.003	0.000	0.000	0.000	0.000
79	B	84	GLY	0	-0.003	0.000	27.934	0.010	0.010	0.000	0.000	0.000	0.000
80	B	85	ILE	0	0.015	-0.005	25.400	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	86	ASP	-1	-0.768	-0.861	27.122	-0.091	-0.091	0.000	0.000	0.000	0.000
82	B	87	HIS	0	0.010	0.023	22.923	0.018	0.018	0.000	0.000	0.000	0.000
83	B	88	LEU	0	0.000	0.000	22.088	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	89	ALA	0	0.027	0.015	25.011	0.014	0.014	0.000	0.000	0.000	0.000
85	B	90	LEU	0	0.000	-0.012	25.053	0.008	0.008	0.000	0.000	0.000	0.000
86	B	91	ASP	-1	-0.892	-0.940	25.954	-0.014	-0.014	0.000	0.000	0.000	0.000
87	B	92	GLU	-1	-0.803	-0.891	24.726	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	93	ILE	0	0.017	0.011	20.737	0.008	0.008	0.000	0.000	0.000	0.000
89	B	94	LYS	1	0.973	0.985	21.981	0.004	0.004	0.000	0.000	0.000	0.000
90	B	95	LYS	1	0.817	0.907	24.132	0.017	0.017	0.000	0.000	0.000	0.000
91	B	96	ARG	1	0.722	0.839	19.814	0.055	0.055	0.000	0.000	0.000	0.000
92	B	97	GLY	0	-0.003	0.011	19.655	0.017	0.017	0.000	0.000	0.000	0.000
93	B	98	ILE	0	-0.074	-0.022	16.831	0.013	0.013	0.000	0.000	0.000	0.000
94	B	99	ARG	1	0.814	0.905	14.900	-0.075	-0.075	0.000	0.000	0.000	0.000
95	B	100	VAL	0	0.018	0.002	18.009	-0.037	-0.037	0.000	0.000	0.000	0.000
96	B	101	GLY	0	-0.006	0.004	19.005	0.017	0.017	0.000	0.000	0.000	0.000
97	B	102	TYR	0	-0.020	-0.010	20.088	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	103	THR	0	-0.014	-0.037	22.427	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	104	PRO	0	0.048	0.030	24.911	0.000	0.000	0.000	0.000	0.000	0.000
100	B	105	ASP	-1	-0.794	-0.886	28.128	-0.061	-0.061	0.000	0.000	0.000	0.000
101	B	106	VAL	0	-0.059	-0.031	25.793	0.001	0.001	0.000	0.000	0.000	0.000
102	B	107	LEU	0	0.023	-0.011	28.184	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	108	THR	0	-0.065	-0.032	31.065	0.001	0.001	0.000	0.000	0.000	0.000
104	B	109	ASP	-1	-0.815	-0.906	34.208	-0.058	-0.058	0.000	0.000	0.000	0.000
105	B	110	THR	0	-0.048	-0.030	32.377	0.004	0.004	0.000	0.000	0.000	0.000
106	B	111	THR	0	0.016	-0.009	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	112	ALA	0	-0.002	0.000	35.603	0.003	0.003	0.000	0.000	0.000	0.000
108	B	113	GLU	-1	-0.882	-0.916	38.060	-0.071	-0.071	0.000	0.000	0.000	0.000
109	B	114	LEU	0	0.005	0.024	36.373	0.003	0.003	0.000	0.000	0.000	0.000
110	B	115	ALA	0	0.029	0.010	39.273	0.002	0.002	0.000	0.000	0.000	0.000
111	B	116	VAL	0	0.002	-0.005	41.057	0.003	0.003	0.000	0.000	0.000	0.000
112	B	117	SER	0	-0.004	-0.014	41.849	0.003	0.003	0.000	0.000	0.000	0.000
113	B	118	LEU	0	-0.003	0.019	41.094	0.002	0.002	0.000	0.000	0.000	0.000
114	B	119	LEU	0	0.033	0.029	43.965	0.002	0.002	0.000	0.000	0.000	0.000
115	B	120	LEU	0	-0.009	-0.008	46.899	0.003	0.003	0.000	0.000	0.000	0.000
116	B	121	THR	0	-0.028	-0.036	45.619	0.001	0.001	0.000	0.000	0.000	0.000
117	B	122	THR	0	-0.003	-0.012	46.885	0.001	0.001	0.000	0.000	0.000	0.000
118	B	123	CYS	0	-0.112	-0.034	49.393	0.002	0.002	0.000	0.000	0.000	0.000
119	B	124	ARG	1	0.914	0.946	51.874	0.043	0.043	0.000	0.000	0.000	0.000
120	B	125	ARG	1	0.805	0.878	52.547	0.042	0.042	0.000	0.000	0.000	0.000
121	B	126	LEU	0	0.022	0.015	48.484	0.000	0.000	0.000	0.000	0.000	0.000
122	B	127	PRO	0	0.010	0.000	47.557	0.000	0.000	0.000	0.000	0.000	0.000
123	B	128	GLU	-1	-0.765	-0.842	49.955	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	129	ALA	0	0.012	0.004	53.337	0.001	0.001	0.000	0.000	0.000	0.000
125	B	130	ILE	0	-0.025	-0.019	47.669	0.000	0.000	0.000	0.000	0.000	0.000
126	B	131	GLU	-1	-0.815	-0.884	50.507	-0.061	-0.061	0.000	0.000	0.000	0.000
127	B	132	GLU	-1	-0.835	-0.923	53.120	-0.042	-0.042	0.000	0.000	0.000	0.000
128	B	133	VAL	0	-0.074	-0.035	54.240	0.002	0.002	0.000	0.000	0.000	0.000
129	B	134	LYS	1	0.765	0.865	49.046	0.062	0.062	0.000	0.000	0.000	0.000
130	B	135	ASN	0	-0.030	-0.011	54.455	0.001	0.001	0.000	0.000	0.000	0.000
131	B	136	GLY	0	0.024	0.022	57.066	0.001	0.001	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.029	0.023	59.733	0.002	0.002	0.000	0.000	0.000	0.000
133	B	138	TRP	0	-0.081	-0.058	58.100	0.002	0.002	0.000	0.000	0.000	0.000
134	B	139	THR	0	0.019	0.003	61.191	0.000	0.000	0.000	0.000	0.000	0.000
135	B	140	SER	0	-0.006	-0.002	64.320	0.001	0.001	0.000	0.000	0.000	0.000
136	B	141	TRP	0	0.022	0.018	63.101	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	142	LYS	1	0.892	0.938	63.936	0.037	0.037	0.000	0.000	0.000	0.000
138	B	143	PRO	0	-0.006	0.000	64.988	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	144	LEU	0	-0.008	0.001	65.952	0.000	0.000	0.000	0.000	0.000	0.000
140	B	145	TRP	0	-0.012	-0.007	59.838	0.000	0.000	0.000	0.000	0.000	0.000
141	B	146	LEU	0	0.006	0.004	56.445	0.000	0.000	0.000	0.000	0.000	0.000
142	B	147	CYS	0	-0.029	0.000	58.146	0.000	0.000	0.000	0.000	0.000	0.000
143	B	148	GLY	0	0.037	0.016	57.038	0.000	0.000	0.000	0.000	0.000	0.000
144	B	149	TYR	0	0.016	0.019	56.402	0.001	0.001	0.000	0.000	0.000	0.000
145	B	150	GLY	0	0.021	-0.010	54.868	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.021	0.011	50.202	0.001	0.001	0.000	0.000	0.000	0.000
147	B	152	THR	0	-0.003	0.025	54.695	0.001	0.001	0.000	0.000	0.000	0.000
148	B	153	GLN	0	-0.054	-0.038	57.937	0.000	0.000	0.000	0.000	0.000	0.000
149	B	154	SER	0	-0.044	-0.020	54.886	0.000	0.000	0.000	0.000	0.000	0.000
150	B	155	THR	0	-0.004	-0.002	54.760	0.001	0.001	0.000	0.000	0.000	0.000
151	B	156	VAL	0	-0.005	-0.002	49.093	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	157	GLY	0	0.050	0.016	50.044	0.001	0.001	0.000	0.000	0.000	0.000
153	B	158	ILE	0	-0.041	-0.029	43.869	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	159	ILE	0	0.025	0.007	43.203	0.003	0.003	0.000	0.000	0.000	0.000
155	B	160	GLY	0	0.035	0.018	41.048	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	161	LEU	0	-0.004	0.010	41.222	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	162	GLY	0	0.019	0.003	38.155	0.003	0.003	0.000	0.000	0.000	0.000
158	B	163	ARG	1	0.908	0.952	34.698	0.037	0.037	0.000	0.000	0.000	0.000
159	B	164	ILE	0	0.050	0.024	33.469	0.001	0.001	0.000	0.000	0.000	0.000
160	B	165	GLY	0	0.068	0.038	37.710	0.000	0.000	0.000	0.000	0.000	0.000
161	B	166	GLN	0	-0.036	-0.015	40.227	0.000	0.000	0.000	0.000	0.000	0.000
162	B	167	ALA	0	0.013	0.010	39.104	0.001	0.001	0.000	0.000	0.000	0.000
163	B	168	ILE	0	0.004	-0.004	40.209	0.000	0.000	0.000	0.000	0.000	0.000
164	B	169	ALA	0	0.013	0.010	43.046	0.001	0.001	0.000	0.000	0.000	0.000
165	B	170	ARG	1	0.793	0.848	40.101	0.041	0.041	0.000	0.000	0.000	0.000
166	B	171	ARG	1	0.735	0.840	38.920	0.064	0.064	0.000	0.000	0.000	0.000
167	B	172	LEU	0	0.027	0.009	45.603	0.000	0.000	0.000	0.000	0.000	0.000
168	B	173	LYS	1	0.892	0.949	48.490	0.028	0.028	0.000	0.000	0.000	0.000
169	B	174	PRO	0	-0.015	-0.012	49.088	0.002	0.002	0.000	0.000	0.000	0.000
170	B	175	PHE	0	-0.037	-0.014	48.314	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	GLY	0	0.003	0.003	53.484	0.001	0.001	0.000	0.000	0.000	0.000
172	B	177	VAL	0	-0.031	-0.006	51.672	0.001	0.001	0.000	0.000	0.000	0.000
173	B	178	GLN	0	-0.001	0.018	55.005	0.001	0.001	0.000	0.000	0.000	0.000
174	B	179	ARG	1	0.826	0.893	55.233	0.024	0.024	0.000	0.000	0.000	0.000
175	B	180	PHE	0	0.030	0.021	48.832	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	181	LEU	0	0.004	0.009	51.143	0.002	0.002	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.015	-0.008	46.029	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	183	THR	0	0.004	-0.004	46.879	0.002	0.002	0.000	0.000	0.000	0.000
179	B	184	GLY	0	0.025	-0.003	44.310	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	185	ARG	1	0.913	0.952	42.756	0.021	0.021	0.000	0.000	0.000	0.000
181	B	186	GLN	0	0.011	0.010	43.664	0.003	0.003	0.000	0.000	0.000	0.000
182	B	187	PRO	0	-0.006	0.009	45.632	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	188	ARG	1	0.837	0.900	38.807	0.026	0.026	0.000	0.000	0.000	0.000
184	B	189	PRO	0	0.040	0.020	45.797	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	190	GLU	-1	-0.901	-0.950	44.935	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	191	GLU	-1	-0.844	-0.925	41.438	-0.022	-0.022	0.000	0.000	0.000	0.000
187	B	192	ALA	0	0.016	0.003	44.554	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	193	ALA	0	0.021	0.020	47.800	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	194	GLU	-1	-0.786	-0.845	44.690	-0.033	-0.033	0.000	0.000	0.000	0.000
190	B	195	PHE	0	-0.050	-0.038	44.362	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	196	GLN	0	-0.037	-0.014	50.230	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	197	ALA	0	-0.013	0.013	49.364	0.000	0.000	0.000	0.000	0.000	0.000
193	B	198	GLU	-1	-0.817	-0.910	51.467	-0.018	-0.018	0.000	0.000	0.000	0.000
194	B	199	PHE	0	-0.045	-0.027	47.334	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	200	VAL	0	0.045	0.020	51.186	0.002	0.002	0.000	0.000	0.000	0.000
196	B	201	SER	0	0.022	0.021	51.243	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	202	THR	0	0.054	0.010	48.884	0.000	0.000	0.000	0.000	0.000	0.000
198	B	203	PRO	0	-0.005	-0.016	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	204	GLU	-1	-0.810	-0.888	54.797	-0.021	-0.021	0.000	0.000	0.000	0.000
200	B	205	LEU	0	-0.066	-0.014	48.619	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	206	ALA	0	-0.008	0.008	53.115	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	207	ALA	0	0.054	0.033	54.140	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	208	GLN	0	-0.031	-0.027	56.184	0.000	0.000	0.000	0.000	0.000	0.000
204	B	209	SER	0	-0.049	-0.038	53.148	0.000	0.000	0.000	0.000	0.000	0.000
205	B	210	ASP	-1	-0.847	-0.908	55.114	-0.029	-0.029	0.000	0.000	0.000	0.000
206	B	211	PHE	0	-0.002	-0.007	50.288	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.002	0.003	47.493	0.001	0.001	0.000	0.000	0.000	0.000
208	B	213	VAL	0	0.000	0.001	42.815	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	214	VAL	0	-0.020	-0.001	41.039	0.003	0.003	0.000	0.000	0.000	0.000
210	B	215	ALA	0	0.000	0.002	38.780	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	216	CYS	0	-0.040	-0.023	38.274	0.003	0.003	0.000	0.000	0.000	0.000
212	B	217	SER	0	0.030	0.011	34.026	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	218	LEU	0	0.054	0.050	34.159	0.005	0.005	0.000	0.000	0.000	0.000
214	B	219	THR	0	-0.025	-0.024	34.898	0.001	0.001	0.000	0.000	0.000	0.000
215	B	220	PRO	0	0.094	0.029	36.695	0.000	0.000	0.000	0.000	0.000	0.000
216	B	221	ALA	0	-0.057	-0.015	39.899	0.003	0.003	0.000	0.000	0.000	0.000
217	B	222	THR	0	-0.071	-0.055	38.839	0.001	0.001	0.000	0.000	0.000	0.000
218	B	223	GLU	-1	-0.921	-0.959	38.796	-0.051	-0.051	0.000	0.000	0.000	0.000
219	B	224	GLY	0	0.001	0.005	41.109	0.003	0.003	0.000	0.000	0.000	0.000
220	B	225	LEU	0	-0.037	-0.002	43.960	0.003	0.003	0.000	0.000	0.000	0.000
221	B	226	CYS	0	-0.064	-0.022	45.365	0.002	0.002	0.000	0.000	0.000	0.000
222	B	227	ASN	0	0.043	0.010	47.101	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	228	LYS	1	0.947	0.958	49.577	0.030	0.030	0.000	0.000	0.000	0.000
224	B	229	ASP	-1	-0.864	-0.925	53.182	-0.026	-0.026	0.000	0.000	0.000	0.000
225	B	230	PHE	0	-0.014	0.014	49.542	0.002	0.002	0.000	0.000	0.000	0.000
226	B	231	PHE	0	0.069	0.006	47.694	0.001	0.001	0.000	0.000	0.000	0.000
227	B	232	GLN	0	-0.051	-0.029	53.546	0.000	0.000	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.817	0.901	55.834	0.027	0.027	0.000	0.000	0.000	0.000
229	B	234	MET	0	-0.036	0.011	51.539	0.000	0.000	0.000	0.000	0.000	0.000
230	B	235	LYS	1	0.840	0.917	56.087	0.028	0.028	0.000	0.000	0.000	0.000
231	B	236	GLU	-1	-0.872	-0.937	57.398	-0.029	-0.029	0.000	0.000	0.000	0.000
232	B	237	THR	0	-0.058	-0.035	58.713	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	238	ALA	0	-0.039	-0.008	54.404	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.030	-0.021	49.693	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	240	PHE	0	0.022	0.000	45.231	0.001	0.001	0.000	0.000	0.000	0.000
236	B	241	ILE	0	-0.019	-0.006	43.128	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	242	ASN	0	0.005	-0.014	40.192	0.001	0.001	0.000	0.000	0.000	0.000
238	B	243	ILE	0	0.014	0.003	36.844	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	244	SER	0	-0.019	0.001	36.132	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	245	ARG	1	0.849	0.873	30.608	0.088	0.088	0.000	0.000	0.000	0.000
241	B	246	GLY	0	0.071	0.051	36.471	0.005	0.005	0.000	0.000	0.000	0.000
242	B	247	ASP	-1	-0.817	-0.895	36.843	-0.070	-0.070	0.000	0.000	0.000	0.000
243	B	248	VAL	0	-0.061	-0.018	38.477	0.004	0.004	0.000	0.000	0.000	0.000
244	B	249	VAL	0	-0.058	-0.035	41.025	0.004	0.004	0.000	0.000	0.000	0.000
245	B	250	ASN	0	-0.004	-0.002	43.433	-0.005	-0.005	0.000	0.000	0.000	0.000
246	B	251	GLN	0	0.025	-0.020	41.446	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	252	ASP	-1	-0.888	-0.932	45.775	-0.047	-0.047	0.000	0.000	0.000	0.000
248	B	253	ASP	-1	-0.792	-0.896	48.929	-0.037	-0.037	0.000	0.000	0.000	0.000
249	B	254	LEU	0	-0.026	-0.003	46.147	0.001	0.001	0.000	0.000	0.000	0.000
250	B	255	TYR	0	0.017	0.006	49.468	0.001	0.001	0.000	0.000	0.000	0.000
251	B	256	GLN	0	0.009	-0.003	50.998	0.002	0.002	0.000	0.000	0.000	0.000
252	B	257	ALA	0	-0.017	-0.005	52.526	0.002	0.002	0.000	0.000	0.000	0.000
253	B	258	LEU	0	-0.006	0.003	49.644	0.001	0.001	0.000	0.000	0.000	0.000
254	B	259	ALA	0	-0.001	-0.003	54.146	0.001	0.001	0.000	0.000	0.000	0.000
255	B	260	SER	0	-0.104	-0.070	56.185	0.002	0.002	0.000	0.000	0.000	0.000
256	B	261	GLY	0	0.015	0.018	57.886	0.001	0.001	0.000	0.000	0.000	0.000
257	B	262	LYS	1	0.859	0.928	56.027	0.033	0.033	0.000	0.000	0.000	0.000
258	B	263	ILE	0	-0.027	-0.003	51.326	0.001	0.001	0.000	0.000	0.000	0.000
259	B	264	ALA	0	0.010	0.025	55.766	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	265	ALA	0	-0.025	-0.022	51.736	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	266	ALA	0	0.004	0.000	47.701	0.001	0.001	0.000	0.000	0.000	0.000
262	B	267	GLY	0	0.022	0.013	45.432	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	268	LEU	0	-0.042	-0.019	41.188	0.001	0.001	0.000	0.000	0.000	0.000
264	B	269	ASP	-1	-0.800	-0.905	35.714	-0.099	-0.099	0.000	0.000	0.000	0.000
265	B	270	VAL	0	-0.033	0.001	35.011	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	271	THR	0	-0.049	-0.044	36.700	0.005	0.005	0.000	0.000	0.000	0.000
267	B	272	SER	0	-0.016	-0.013	36.886	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	273	PRO	0	-0.021	-0.015	35.165	0.005	0.005	0.000	0.000	0.000	0.000
269	B	274	GLU	-1	-0.793	-0.852	32.669	-0.103	-0.103	0.000	0.000	0.000	0.000
270	B	275	PRO	0	-0.008	-0.019	32.570	-0.007	-0.007	0.000	0.000	0.000	0.000
271	B	276	LEU	0	0.035	0.012	35.357	0.002	0.002	0.000	0.000	0.000	0.000
272	B	277	PRO	0	-0.003	-0.010	39.029	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	278	THR	0	0.028	-0.001	40.395	0.004	0.004	0.000	0.000	0.000	0.000
274	B	279	ASN	0	-0.013	-0.005	42.808	0.000	0.000	0.000	0.000	0.000	0.000
275	B	280	HIS	0	0.045	0.033	43.690	0.003	0.003	0.000	0.000	0.000	0.000
276	B	281	PRO	0	0.061	0.025	45.785	0.000	0.000	0.000	0.000	0.000	0.000
277	B	282	LEU	0	0.029	0.018	44.593	0.002	0.002	0.000	0.000	0.000	0.000
278	B	283	LEU	0	-0.019	0.000	42.866	0.000	0.000	0.000	0.000	0.000	0.000
279	B	284	THR	0	-0.095	-0.057	47.194	0.001	0.001	0.000	0.000	0.000	0.000
280	B	285	LEU	0	-0.019	0.005	50.187	0.002	0.002	0.000	0.000	0.000	0.000
281	B	286	LYS	1	0.898	0.934	50.611	0.042	0.042	0.000	0.000	0.000	0.000
282	B	287	ASN	0	-0.041	-0.027	52.348	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	288	CYS	0	0.007	0.005	46.271	0.001	0.001	0.000	0.000	0.000	0.000
284	B	289	VAL	0	-0.012	0.005	44.119	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	290	ILE	0	0.013	-0.006	40.435	0.000	0.000	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.037	-0.009	38.407	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	292	PRO	0	-0.010	-0.009	34.497	0.001	0.001	0.000	0.000	0.000	0.000
288	B	293	HIS	0	-0.045	-0.028	32.010	-0.009	-0.009	0.000	0.000	0.000	0.000
289	B	294	ILE	0	-0.042	-0.042	31.922	-0.011	-0.011	0.000	0.000	0.000	0.000
290	B	295	GLY	0	0.031	0.015	33.733	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	296	SER	0	0.014	0.005	28.872	0.001	0.001	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.038	-0.023	30.343	-0.010	-0.010	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.074	0.032	31.199	0.001	0.001	0.000	0.000	0.000	0.000
294	B	299	HIS	0	0.044	0.012	28.703	-0.013	-0.013	0.000	0.000	0.000	0.000
295	B	300	ARG	1	0.985	1.004	27.362	0.114	0.114	0.000	0.000	0.000	0.000
296	B	301	THR	0	0.057	0.066	27.075	-0.005	-0.005	0.000	0.000	0.000	0.000
297	B	302	ARG	1	0.945	0.961	25.832	0.144	0.144	0.000	0.000	0.000	0.000
298	B	303	ASN	0	-0.026	-0.031	22.914	-0.038	-0.038	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.006	-0.015	22.101	-0.014	-0.014	0.000	0.000	0.000	0.000
300	B	305	MET	0	-0.040	-0.006	22.626	0.001	0.001	0.000	0.000	0.000	0.000
301	B	306	SER	0	0.007	-0.009	19.352	-0.021	-0.021	0.000	0.000	0.000	0.000
302	B	307	LEU	0	0.006	-0.001	17.069	-0.033	-0.033	0.000	0.000	0.000	0.000
303	B	308	LEU	0	-0.017	0.005	17.927	-0.007	-0.007	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.027	0.015	18.235	0.007	0.007	0.000	0.000	0.000	0.000
305	B	310	ALA	0	0.036	0.028	14.010	-0.016	-0.016	0.000	0.000	0.000	0.000
306	B	311	ASN	0	-0.008	-0.016	13.863	-0.049	-0.049	0.000	0.000	0.000	0.000
307	B	312	ASN	0	0.011	0.007	15.319	0.050	0.050	0.000	0.000	0.000	0.000
308	B	313	LEU	0	0.017	0.015	10.164	0.039	0.039	0.000	0.000	0.000	0.000
309	B	314	LEU	0	0.010	0.002	8.709	0.024	0.024	0.000	0.000	0.000	0.000
310	B	315	ALA	0	0.043	0.026	11.077	0.096	0.096	0.000	0.000	0.000	0.000
311	B	316	GLY	0	0.021	-0.020	13.607	0.086	0.086	0.000	0.000	0.000	0.000
312	B	317	LEU	0	-0.035	-0.031	6.844	0.112	0.112	0.000	0.000	0.000	0.000
313	B	318	ARG	1	0.808	0.880	8.008	0.343	0.343	0.000	0.000	0.000	0.000
314	B	319	GLY	0	-0.057	-0.012	10.518	0.104	0.104	0.000	0.000	0.000	0.000
315	B	320	GLU	-1	-0.892	-0.940	13.382	0.100	0.100	0.000	0.000	0.000	0.000
316	B	321	PRO	0	0.003	-0.006	15.938	-0.028	-0.028	0.000	0.000	0.000	0.000
317	B	322	MET	0	-0.030	0.012	16.750	-0.011	-0.011	0.000	0.000	0.000	0.000
318	B	323	PRO	0	-0.035	-0.026	18.465	0.003	0.003	0.000	0.000	0.000	0.000
319	B	324	SER	0	-0.030	-0.012	21.197	0.009	0.009	0.000	0.000	0.000	0.000
320	B	325	GLU	-1	-0.800	-0.897	20.153	-0.008	-0.008	0.000	0.000	0.000	0.000
321	B	326	LEU	0	-0.043	-0.020	22.341	0.013	0.013	0.000	0.000	0.000	0.000

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