FMO DATABASE

FMODB ID: 9Y9G2

Calculation Name: 6XBI-BE-Xray150

Preferred Name:

Target Type:

Ligand Name: (2r,3s)-3-amino-2-hydroxy-4-[(3s)-2-oxopyrrolidin-3-yl]butanoic acid

ligand 3-letter code: UZ4

PDB ID: 6XBI

Chain ID: BE

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-20

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma,, To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptSideLSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	345
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4563804.855739
FMO2-HF: Nuclear repulsion	4437161.730378
FMO2-HF: Total energy	-126643.12536
FMO2-MP2: Total energy	-126998.846798

3D Structure

Snapshot

Ligand structure

LIG

Ligand Interaction

Ligand binding energy (frag 1-146,148-304 : frag 305)

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.
-189.5363	-159.8113	119.2291	-48.6214	-100.3327	0.1048

Interactive mode: IFIE and PIEDA for fragment #305(E:1:LIG )

Summations of interaction energy for fragment #305(E:1:LIG )

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.
-192.445	-161.753	119.378	-49.076	-100.988	-0.108

Interaction energy analysis for fragmet #305(E:1:LIG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.207 / q_NPA : -0.192

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].
1	B	-1	HIS	1	0.780	0.873	37.862	-0.236	-0.236	0.000	0.000	0.000	0.000
2	B	0	MET	0	0.053	0.041	33.195	-0.006	-0.006	0.000	0.000	0.000	0.000
3	B	1	SER	0	0.071	0.019	33.883	-0.008	-0.008	0.000	0.000	0.000	0.000
4	B	2	GLY	0	-0.003	0.001	30.513	-0.002	-0.002	0.000	0.000	0.000	0.000
5	B	3	PHE	0	-0.014	0.005	25.885	0.034	0.034	0.000	0.000	0.000	0.000
6	B	4	ARG	1	0.979	0.991	23.560	-0.543	-0.543	0.000	0.000	0.000	0.000
7	B	5	LYS	1	0.875	0.950	16.768	-0.943	-0.943	0.000	0.000	0.000	0.000
8	B	6	MET	0	-0.034	-0.014	21.307	0.018	0.018	0.000	0.000	0.000	0.000
9	B	7	ALA	0	0.044	0.038	17.668	0.003	0.003	0.000	0.000	0.000	0.000
10	B	8	PHE	0	0.012	-0.007	19.523	-0.108	-0.108	0.000	0.000	0.000	0.000
11	B	9	PRO	0	-0.006	-0.010	20.028	0.100	0.100	0.000	0.000	0.000	0.000
12	B	10	SER	0	0.013	-0.020	17.865	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	11	GLY	0	0.023	0.024	19.180	0.060	0.060	0.000	0.000	0.000	0.000
14	B	12	LYS	1	0.785	0.863	21.053	-0.625	-0.625	0.000	0.000	0.000	0.000
15	B	13	VAL	0	0.053	0.028	15.409	-0.053	-0.053	0.000	0.000	0.000	0.000
16	B	14	GLU	-1	-0.856	-0.910	16.389	1.364	1.364	0.000	0.000	0.000	0.000
17	B	15	GLY	0	-0.057	-0.017	16.842	0.019	0.019	0.000	0.000	0.000	0.000
18	B	16	CYS	0	-0.026	-0.009	16.927	-0.149	-0.149	0.000	0.000	0.000	0.000
19	B	17	MET	0	-0.054	0.008	10.673	-0.089	-0.089	0.000	0.000	0.000	0.000
20	B	18	VAL	0	-0.002	0.003	11.743	-0.171	-0.171	0.000	0.000	0.000	0.000
21	B	19	GLN	0	0.015	0.010	7.720	0.606	0.606	0.000	0.000	0.000	0.000
22	B	20	VAL	0	-0.012	-0.019	7.723	-0.331	-0.331	0.000	0.000	0.000	0.000
23	B	21	THR	0	0.029	0.012	6.850	0.000	0.000	0.000	0.000	0.000	0.000
24	B	22	CYS	0	-0.068	-0.016	7.044	0.081	0.081	0.000	0.000	0.000	0.000
25	B	23	GLY	0	0.007	0.002	7.581	-0.227	-0.227	0.000	0.000	0.000	0.000
26	B	24	THR	0	0.008	-0.007	6.981	0.172	0.172	0.000	0.000	0.000	0.000
27	B	25	THR	0	-0.033	0.010	2.578	-0.766	-0.098	0.598	-0.200	-1.066	0.000
28	B	26	THR	0	-0.010	-0.019	2.629	-0.103	0.595	0.136	-0.267	-0.567	-0.002
29	B	27	LEU	0	-0.024	-0.012	2.408	-5.713	-1.881	1.916	-2.006	-3.742	-0.019
30	B	28	ASN	0	-0.047	-0.029	3.841	-2.599	-2.314	0.006	-0.040	-0.251	0.000
31	B	29	GLY	0	0.014	0.006	7.129	-0.526	-0.526	0.000	0.000	0.000	0.000
32	B	30	LEU	0	0.010	0.003	10.426	0.252	0.252	0.000	0.000	0.000	0.000
33	B	31	TRP	0	-0.032	-0.021	13.871	-0.192	-0.192	0.000	0.000	0.000	0.000
34	B	32	LEU	0	-0.001	0.005	16.757	0.066	0.066	0.000	0.000	0.000	0.000
35	B	33	ASP	-1	-0.792	-0.899	20.119	0.332	0.332	0.000	0.000	0.000	0.000
36	B	34	ASP	-1	-0.861	-0.907	21.779	0.228	0.228	0.000	0.000	0.000	0.000
37	B	35	VAL	0	-0.005	-0.002	17.462	-0.065	-0.065	0.000	0.000	0.000	0.000
38	B	36	VAL	0	0.002	-0.002	12.769	0.100	0.100	0.000	0.000	0.000	0.000
39	B	37	TYR	0	0.002	0.006	13.148	-0.208	-0.208	0.000	0.000	0.000	0.000
40	B	38	CYS	0	0.016	-0.001	8.588	0.398	0.398	0.000	0.000	0.000	0.000
41	B	39	PRO	0	0.066	0.035	4.782	-0.084	0.024	-0.001	-0.006	-0.101	0.000
42	B	40	ARG	1	0.824	0.887	6.639	1.351	1.351	0.000	0.000	0.000	0.000
43	B	41	HIS	0	0.011	0.000	1.822	-20.836	-22.872	18.301	-7.280	-8.986	-0.058
44	B	42	VAL	0	0.002	0.003	4.494	-0.238	0.020	-0.001	-0.013	-0.244	0.000
45	B	43	ILE	0	-0.064	-0.042	6.794	0.446	0.446	0.000	0.000	0.000	0.000
46	B	44	CYS	0	-0.037	-0.008	3.363	-0.014	0.302	0.026	-0.057	-0.286	0.000
47	B	45	THR	0	-0.010	-0.022	6.327	-0.019	-0.019	0.000	0.000	0.000	0.000
48	B	46	SER	0	0.015	0.006	6.900	-0.078	-0.078	0.000	0.000	0.000	0.000
49	B	47	GLU	-1	-0.894	-0.937	7.643	-1.330	-1.330	0.000	0.000	0.000	0.000
50	B	48	ASP	-1	-0.932	-0.966	7.582	-1.026	-1.026	0.000	0.000	0.000	0.000
51	B	49	MET	0	0.018	0.016	2.399	-1.582	-0.512	2.162	-0.436	-2.795	-0.001
52	B	50	LEU	0	-0.017	-0.006	3.853	-0.042	0.356	0.008	-0.095	-0.311	0.000
53	B	51	ASN	0	-0.012	-0.023	6.668	0.636	0.636	0.000	0.000	0.000	0.000
54	B	52	PRO	0	0.068	0.068	3.820	-0.129	0.054	0.001	-0.021	-0.162	0.000
55	B	53	ASN	0	-0.006	-0.016	7.088	0.095	0.095	0.000	0.000	0.000	0.000
56	B	54	TYR	0	0.031	-0.028	3.449	-0.535	-0.177	0.007	-0.066	-0.298	0.000
57	B	55	GLU	-1	-0.799	-0.902	9.906	-0.534	-0.534	0.000	0.000	0.000	0.000
58	B	56	ASP	-1	-0.850	-0.917	13.135	-0.476	-0.476	0.000	0.000	0.000	0.000
59	B	57	LEU	0	-0.067	-0.037	7.996	0.035	0.035	0.000	0.000	0.000	0.000
60	B	58	LEU	0	-0.037	-0.036	12.061	0.025	0.025	0.000	0.000	0.000	0.000
61	B	59	ILE	0	-0.033	0.004	14.087	0.081	0.081	0.000	0.000	0.000	0.000
62	B	60	ARG	1	0.887	0.948	15.520	0.489	0.489	0.000	0.000	0.000	0.000
63	B	61	LYS	1	0.908	0.975	10.993	0.984	0.984	0.000	0.000	0.000	0.000
64	B	62	SER	0	-0.005	-0.008	16.314	0.055	0.055	0.000	0.000	0.000	0.000
65	B	63	ASN	0	0.000	0.003	16.987	-0.066	-0.066	0.000	0.000	0.000	0.000
66	B	64	HIS	0	0.042	0.011	16.834	0.001	0.001	0.000	0.000	0.000	0.000
67	B	65	ASN	0	-0.002	0.008	13.929	0.009	0.009	0.000	0.000	0.000	0.000
68	B	66	PHE	0	0.015	0.010	11.471	-0.100	-0.100	0.000	0.000	0.000	0.000
69	B	67	LEU	0	-0.024	-0.004	11.349	0.084	0.084	0.000	0.000	0.000	0.000
70	B	68	VAL	0	0.048	0.022	11.228	0.025	0.025	0.000	0.000	0.000	0.000
71	B	69	GLN	0	-0.019	-0.006	12.111	-0.080	-0.080	0.000	0.000	0.000	0.000
72	B	70	ALA	0	0.074	0.046	13.187	0.190	0.190	0.000	0.000	0.000	0.000
73	B	71	GLY	0	0.019	0.008	15.037	-0.095	-0.095	0.000	0.000	0.000	0.000
74	B	72	ASN	0	-0.014	-0.014	15.465	0.068	0.068	0.000	0.000	0.000	0.000
75	B	73	VAL	0	-0.037	-0.010	17.936	-0.085	-0.085	0.000	0.000	0.000	0.000
76	B	74	GLN	0	0.013	0.002	14.563	0.084	0.084	0.000	0.000	0.000	0.000
77	B	75	LEU	0	0.009	0.011	16.599	-0.025	-0.025	0.000	0.000	0.000	0.000
78	B	76	ARG	1	0.924	0.972	17.550	-0.138	-0.138	0.000	0.000	0.000	0.000
79	B	77	VAL	0	0.027	0.018	15.409	0.014	0.014	0.000	0.000	0.000	0.000
80	B	78	ILE	0	-0.057	-0.044	18.821	-0.037	-0.037	0.000	0.000	0.000	0.000
81	B	79	GLY	0	-0.008	-0.007	20.497	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	80	HIS	1	0.871	0.931	15.552	0.346	0.346	0.000	0.000	0.000	0.000
83	B	81	SER	0	-0.033	-0.003	16.969	0.005	0.005	0.000	0.000	0.000	0.000
84	B	82	MET	0	0.009	0.027	11.307	-0.134	-0.134	0.000	0.000	0.000	0.000
85	B	83	GLN	0	-0.021	-0.009	13.365	0.114	0.114	0.000	0.000	0.000	0.000
86	B	84	ASN	0	0.004	0.010	12.354	-0.052	-0.052	0.000	0.000	0.000	0.000
87	B	85	CYS	0	0.003	0.009	6.975	-0.038	-0.038	0.000	0.000	0.000	0.000
88	B	86	VAL	0	0.005	-0.001	7.766	-0.597	-0.597	0.000	0.000	0.000	0.000
89	B	87	LEU	0	-0.023	-0.006	10.308	0.088	0.088	0.000	0.000	0.000	0.000
90	B	88	LYS	1	0.890	0.955	12.537	0.095	0.095	0.000	0.000	0.000	0.000
91	B	89	LEU	0	0.004	-0.014	12.589	-0.069	-0.069	0.000	0.000	0.000	0.000
92	B	90	LYS	1	0.835	0.916	16.801	-0.055	-0.055	0.000	0.000	0.000	0.000
93	B	91	VAL	0	0.014	-0.003	17.373	-0.043	-0.043	0.000	0.000	0.000	0.000
94	B	92	ASP	-1	-0.903	-0.966	20.429	0.217	0.217	0.000	0.000	0.000	0.000
95	B	93	THR	0	-0.013	-0.005	22.171	0.011	0.011	0.000	0.000	0.000	0.000
96	B	94	ALA	0	0.015	0.000	22.158	0.021	0.021	0.000	0.000	0.000	0.000
97	B	95	ASN	0	-0.032	-0.014	19.321	-0.034	-0.034	0.000	0.000	0.000	0.000
98	B	96	PRO	0	-0.013	-0.014	22.320	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	97	LYS	1	0.899	0.951	21.263	-0.704	-0.704	0.000	0.000	0.000	0.000
100	B	98	THR	0	0.021	0.016	22.282	0.081	0.081	0.000	0.000	0.000	0.000
101	B	99	PRO	0	-0.036	-0.005	21.688	-0.047	-0.047	0.000	0.000	0.000	0.000
102	B	100	LYS	1	0.814	0.825	24.679	-0.453	-0.453	0.000	0.000	0.000	0.000
103	B	101	TYR	0	-0.026	-0.024	21.627	0.065	0.065	0.000	0.000	0.000	0.000
104	B	102	LYS	1	0.833	0.866	22.986	-0.581	-0.581	0.000	0.000	0.000	0.000
105	B	103	PHE	0	-0.022	0.001	18.140	0.096	0.096	0.000	0.000	0.000	0.000
106	B	104	VAL	0	0.019	0.006	19.915	-0.071	-0.071	0.000	0.000	0.000	0.000
107	B	105	ARG	1	0.851	0.918	14.019	-0.247	-0.247	0.000	0.000	0.000	0.000
108	B	106	ILE	0	-0.024	-0.013	15.612	-0.031	-0.031	0.000	0.000	0.000	0.000
109	B	107	GLN	0	0.014	-0.005	18.877	-0.039	-0.039	0.000	0.000	0.000	0.000
110	B	108	PRO	0	0.021	-0.004	18.244	0.070	0.070	0.000	0.000	0.000	0.000
111	B	109	GLY	0	0.002	0.005	19.322	-0.057	-0.057	0.000	0.000	0.000	0.000
112	B	110	GLN	0	0.015	0.014	20.100	0.006	0.006	0.000	0.000	0.000	0.000
113	B	111	THR	0	-0.047	-0.041	17.902	0.080	0.080	0.000	0.000	0.000	0.000
114	B	112	PHE	0	-0.019	-0.006	11.927	-0.077	-0.077	0.000	0.000	0.000	0.000
115	B	113	SER	0	0.028	0.019	15.710	0.019	0.019	0.000	0.000	0.000	0.000
116	B	114	VAL	0	0.005	0.005	9.076	-0.029	-0.029	0.000	0.000	0.000	0.000
117	B	115	LEU	0	0.022	0.025	12.466	-0.160	-0.160	0.000	0.000	0.000	0.000
118	B	116	ALA	0	0.045	0.039	8.855	0.392	0.392	0.000	0.000	0.000	0.000
119	B	117	CYS	0	-0.033	0.001	8.459	-1.324	-1.324	0.000	0.000	0.000	0.000
120	B	118	TYR	0	0.021	-0.001	5.472	2.652	2.652	0.000	0.000	0.000	0.000
121	B	119	ASN	0	-0.004	-0.015	6.075	-0.575	-0.575	0.000	0.000	0.000	0.000
122	B	120	GLY	0	0.012	0.008	7.768	-0.594	-0.594	0.000	0.000	0.000	0.000
123	B	121	SER	0	-0.057	-0.018	10.001	-0.526	-0.526	0.000	0.000	0.000	0.000
124	B	122	PRO	0	0.016	-0.011	11.380	0.534	0.534	0.000	0.000	0.000	0.000
125	B	123	SER	0	-0.093	-0.043	11.101	-0.083	-0.083	0.000	0.000	0.000	0.000
126	B	124	GLY	0	0.018	-0.002	13.079	-0.388	-0.388	0.000	0.000	0.000	0.000
127	B	125	VAL	0	-0.019	-0.005	13.148	0.366	0.366	0.000	0.000	0.000	0.000
128	B	126	TYR	0	-0.014	-0.008	7.924	-0.325	-0.325	0.000	0.000	0.000	0.000
129	B	127	GLN	0	0.050	0.027	14.458	0.245	0.245	0.000	0.000	0.000	0.000
130	B	128	CYS	0	-0.054	-0.014	11.650	0.191	0.191	0.000	0.000	0.000	0.000
131	B	129	ALA	0	0.032	0.009	14.297	-0.142	-0.142	0.000	0.000	0.000	0.000
132	B	130	MET	0	0.012	0.046	13.266	0.108	0.108	0.000	0.000	0.000	0.000
133	B	131	ARG	1	0.749	0.848	14.122	-0.616	-0.616	0.000	0.000	0.000	0.000
134	B	132	PRO	0	0.046	0.026	16.469	0.012	0.012	0.000	0.000	0.000	0.000
135	B	133	ASN	0	-0.041	0.016	12.052	0.124	0.124	0.000	0.000	0.000	0.000
136	B	134	PHE	0	0.012	-0.012	11.973	-0.035	-0.035	0.000	0.000	0.000	0.000
137	B	135	THR	0	-0.027	-0.017	9.056	0.059	0.059	0.000	0.000	0.000	0.000
138	B	136	ILE	0	-0.029	-0.016	8.477	-0.171	-0.171	0.000	0.000	0.000	0.000
139	B	137	LYS	1	0.873	0.907	9.240	-0.168	-0.168	0.000	0.000	0.000	0.000
140	B	138	GLY	0	0.024	0.019	7.640	-0.131	-0.131	0.000	0.000	0.000	0.000
141	B	139	SER	0	-0.012	-0.016	6.929	-1.180	-1.180	0.000	0.000	0.000	0.000
142	B	140	PHE	0	-0.010	0.001	2.656	-2.531	-1.148	0.992	-0.762	-1.613	0.009
143	B	141	LEU	0	0.061	0.047	2.757	-8.284	-6.087	0.408	-0.997	-1.608	-0.005
144	B	142	ASN	0	0.037	0.006	2.393	-0.341	7.162	2.564	-3.275	-6.792	-0.015
145	B	143	GLY	0	0.022	0.009	1.951	-6.604	-10.764	13.776	-3.953	-5.664	0.033
146	B	144	SER	0	0.034	0.025	2.691	-0.988	-3.579	1.567	3.690	-2.666	0.004
148	B	146	GLY	0	0.044	0.001	3.676	-5.133	-0.368	0.037	-2.621	-2.181	0.003
149	B	147	SER	0	-0.057	-0.029	6.561	-1.108	-1.108	0.000	0.000	0.000	0.000
150	B	148	VAL	0	0.001	-0.014	8.587	-0.354	-0.354	0.000	0.000	0.000	0.000
151	B	149	GLY	0	-0.047	-0.031	11.646	0.259	0.259	0.000	0.000	0.000	0.000
152	B	150	PHE	0	-0.004	-0.025	13.543	-0.259	-0.259	0.000	0.000	0.000	0.000
153	B	151	ASN	0	0.005	0.007	17.347	0.018	0.018	0.000	0.000	0.000	0.000
154	B	152	ILE	0	-0.017	-0.003	20.662	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	153	ASP	-1	-0.748	-0.857	23.746	0.556	0.556	0.000	0.000	0.000	0.000
156	B	154	TYR	0	0.021	0.009	27.118	-0.030	-0.030	0.000	0.000	0.000	0.000
157	B	155	ASP	-1	-0.891	-0.933	28.734	0.526	0.526	0.000	0.000	0.000	0.000
158	B	156	CYS	-1	-0.844	-0.807	26.755	0.514	0.514	0.000	0.000	0.000	0.000
159	B	157	VAL	0	0.013	0.015	20.145	0.031	0.031	0.000	0.000	0.000	0.000
160	B	158	SER	0	0.000	-0.011	21.582	-0.067	-0.067	0.000	0.000	0.000	0.000
161	B	159	PHE	0	0.045	0.011	16.244	0.096	0.096	0.000	0.000	0.000	0.000
162	B	160	CYS	0	-0.017	0.007	15.347	-0.132	-0.132	0.000	0.000	0.000	0.000
163	B	161	TYR	0	0.006	0.016	6.697	-0.833	-0.833	0.000	0.000	0.000	0.000
164	B	162	MET	0	0.015	0.031	8.293	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	163	HIS	0	0.010	0.005	1.750	-18.936	-23.340	12.060	-3.992	-3.664	0.042
166	B	164	HIS	0	-0.050	-0.034	3.628	-3.717	-2.501	0.011	-0.406	-0.820	-0.001
167	B	165	MET	0	0.014	0.007	1.979	-27.880	-21.467	11.716	-7.036	-11.092	-0.026
168	B	166	GLU	-1	-0.824	-0.900	1.838	-27.305	-25.161	15.176	-5.210	-12.109	-0.006
169	B	167	LEU	0	-0.005	0.006	1.791	-21.405	-21.596	10.488	-5.071	-5.226	-0.055
170	B	168	PRO	0	0.031	0.006	2.108	-1.417	-0.404	3.275	-0.985	-3.303	0.008
171	B	169	THR	0	-0.053	-0.028	5.067	-0.047	0.153	-0.001	-0.017	-0.182	0.000
172	B	170	GLY	0	0.019	0.018	6.167	0.474	0.474	0.000	0.000	0.000	0.000
173	B	171	VAL	0	-0.045	-0.008	7.059	0.959	0.959	0.000	0.000	0.000	0.000
174	B	172	HIS	0	-0.031	-0.026	3.395	0.031	1.097	0.047	-0.347	-0.766	0.002
175	B	173	ALA	0	0.018	0.009	6.384	-1.112	-1.112	0.000	0.000	0.000	0.000
176	B	174	GLY	0	0.039	0.004	6.507	0.408	0.408	0.000	0.000	0.000	0.000
177	B	175	THR	0	-0.038	-0.008	8.012	-0.246	-0.246	0.000	0.000	0.000	0.000
178	B	176	ASP	-1	-0.705	-0.816	10.473	0.591	0.591	0.000	0.000	0.000	0.000
179	B	177	LEU	0	-0.022	-0.020	12.743	-0.129	-0.129	0.000	0.000	0.000	0.000
180	B	178	GLU	-1	-0.905	-0.925	14.968	0.129	0.129	0.000	0.000	0.000	0.000
181	B	179	GLY	0	0.006	0.009	11.144	-0.120	-0.120	0.000	0.000	0.000	0.000
182	B	180	ASN	0	-0.010	-0.002	10.801	-0.270	-0.270	0.000	0.000	0.000	0.000
183	B	181	PHE	0	0.051	0.008	4.482	-0.011	0.120	-0.001	-0.008	-0.121	0.000
184	B	182	TYR	0	-0.066	-0.029	10.511	-0.057	-0.057	0.000	0.000	0.000	0.000
185	B	183	GLY	0	0.069	0.026	11.266	0.033	0.033	0.000	0.000	0.000	0.000
186	B	184	PRO	0	-0.017	-0.008	10.069	-0.044	-0.044	0.000	0.000	0.000	0.000
187	B	185	PHE	0	-0.052	0.005	6.708	-0.023	-0.023	0.000	0.000	0.000	0.000
188	B	186	VAL	0	0.034	0.015	6.333	-0.293	-0.293	0.000	0.000	0.000	0.000
189	B	187	ASP	-1	-0.684	-0.785	2.311	-1.098	-1.105	1.768	-0.394	-1.367	0.003
190	B	188	ARG	1	0.815	0.910	2.632	-1.127	-1.403	1.222	1.010	-1.955	-0.009
191	B	189	GLN	0	0.028	0.024	1.957	-15.899	-11.381	10.842	-5.297	-10.063	-0.025
192	B	190	THR	0	0.008	0.018	3.429	-5.042	-4.063	0.116	0.213	-1.307	-0.001
193	B	191	ALA	0	0.004	-0.018	2.472	0.695	1.161	6.752	-3.604	-3.614	0.018
194	B	192	GLN	0	0.003	0.016	2.520	-3.412	-4.228	2.189	2.162	-3.535	0.012
195	B	193	ALA	0	0.010	-0.005	2.582	-5.012	-3.043	1.070	-1.231	-1.808	-0.016
196	B	194	ALA	0	0.027	0.016	5.281	0.359	0.430	-0.001	-0.003	-0.066	0.000
197	B	195	GLY	0	0.012	0.005	7.969	-0.063	-0.063	0.000	0.000	0.000	0.000
198	B	196	THR	0	0.018	-0.003	11.355	-0.055	-0.055	0.000	0.000	0.000	0.000
199	B	197	ASP	-1	-0.811	-0.863	13.676	0.277	0.277	0.000	0.000	0.000	0.000
200	B	198	THR	0	-0.014	-0.031	14.934	-0.036	-0.036	0.000	0.000	0.000	0.000
201	B	199	THR	0	-0.039	-0.018	18.617	0.056	0.056	0.000	0.000	0.000	0.000
202	B	200	ILE	0	-0.028	-0.010	19.024	-0.019	-0.019	0.000	0.000	0.000	0.000
203	B	201	THR	0	0.016	-0.018	23.145	0.016	0.016	0.000	0.000	0.000	0.000
204	B	202	VAL	0	0.016	0.011	26.166	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	203	ASN	0	0.032	0.008	21.707	-0.026	-0.026	0.000	0.000	0.000	0.000
206	B	204	VAL	0	0.006	0.020	25.230	0.009	0.009	0.000	0.000	0.000	0.000
207	B	205	LEU	0	-0.015	-0.009	27.030	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	206	ALA	0	0.026	0.020	27.591	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	207	TRP	0	-0.003	0.003	26.252	-0.010	-0.010	0.000	0.000	0.000	0.000
210	B	208	LEU	0	0.026	0.013	28.437	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	209	TYR	0	-0.006	-0.034	31.731	-0.011	-0.011	0.000	0.000	0.000	0.000
212	B	210	ALA	0	0.036	0.013	29.755	-0.007	-0.007	0.000	0.000	0.000	0.000
213	B	211	ALA	0	-0.003	0.005	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	212	VAL	0	-0.035	-0.003	32.891	-0.010	-0.010	0.000	0.000	0.000	0.000
215	B	213	ILE	0	-0.034	-0.014	34.003	-0.010	-0.010	0.000	0.000	0.000	0.000
216	B	214	ASN	0	-0.077	-0.048	32.211	0.007	0.007	0.000	0.000	0.000	0.000
217	B	215	GLY	0	-0.012	-0.006	35.242	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	216	ASP	-1	-0.858	-0.930	33.353	0.190	0.190	0.000	0.000	0.000	0.000
219	B	217	ARG	1	0.959	0.956	36.471	-0.158	-0.158	0.000	0.000	0.000	0.000
220	B	218	TRP	0	-0.054	-0.027	33.334	-0.020	-0.020	0.000	0.000	0.000	0.000
221	B	219	PHE	0	0.022	0.006	34.510	-0.013	-0.013	0.000	0.000	0.000	0.000
222	B	220	LEU	0	-0.035	-0.002	37.730	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	221	ASN	0	0.004	0.006	39.526	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	222	ARG	1	0.924	0.952	42.925	-0.062	-0.062	0.000	0.000	0.000	0.000
225	B	223	PHE	0	-0.042	-0.012	41.647	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	224	THR	0	0.060	0.023	41.953	0.006	0.006	0.000	0.000	0.000	0.000
227	B	225	THR	0	-0.060	-0.034	36.744	-0.012	-0.012	0.000	0.000	0.000	0.000
228	B	226	THR	0	-0.013	-0.012	39.210	0.006	0.006	0.000	0.000	0.000	0.000
229	B	227	LEU	0	0.059	0.020	33.676	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	228	ASN	0	0.043	0.018	34.520	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	229	ASP	-1	-0.794	-0.885	34.508	0.039	0.039	0.000	0.000	0.000	0.000
232	B	230	PHE	0	-0.008	-0.004	29.968	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	231	ASN	0	0.013	-0.005	30.353	0.005	0.005	0.000	0.000	0.000	0.000
234	B	232	LEU	0	-0.037	-0.005	29.789	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	233	VAL	0	-0.036	-0.018	30.285	-0.014	-0.014	0.000	0.000	0.000	0.000
236	B	234	ALA	0	0.032	0.005	27.236	-0.009	-0.009	0.000	0.000	0.000	0.000
237	B	235	MET	0	0.028	0.014	25.570	-0.008	-0.008	0.000	0.000	0.000	0.000
238	B	236	LYS	1	0.907	0.966	24.998	0.022	0.022	0.000	0.000	0.000	0.000
239	B	237	TYR	0	-0.054	-0.039	25.282	-0.024	-0.024	0.000	0.000	0.000	0.000
240	B	238	ASN	0	-0.057	-0.017	19.960	-0.014	-0.014	0.000	0.000	0.000	0.000
241	B	239	TYR	0	0.020	-0.001	21.356	0.029	0.029	0.000	0.000	0.000	0.000
242	B	240	GLU	-1	-0.876	-0.897	20.424	0.137	0.137	0.000	0.000	0.000	0.000
243	B	241	PRO	0	0.027	0.028	23.831	0.001	0.001	0.000	0.000	0.000	0.000
244	B	242	LEU	0	-0.015	0.013	27.101	0.026	0.026	0.000	0.000	0.000	0.000
245	B	243	THR	0	0.028	0.009	28.956	-0.016	-0.016	0.000	0.000	0.000	0.000
246	B	244	GLN	0	0.007	-0.018	31.661	0.000	0.000	0.000	0.000	0.000	0.000
247	B	245	ASP	-1	-0.765	-0.867	31.642	0.171	0.171	0.000	0.000	0.000	0.000
248	B	246	HIS	0	0.016	0.019	27.211	0.004	0.004	0.000	0.000	0.000	0.000
249	B	247	VAL	0	-0.032	-0.011	32.141	0.012	0.012	0.000	0.000	0.000	0.000
250	B	248	ASP	-1	-0.844	-0.907	35.532	0.163	0.163	0.000	0.000	0.000	0.000
251	B	249	ILE	0	-0.044	-0.016	29.662	0.008	0.008	0.000	0.000	0.000	0.000
252	B	250	LEU	0	-0.019	0.002	30.702	0.018	0.018	0.000	0.000	0.000	0.000
253	B	251	GLY	0	0.061	0.045	34.009	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	252	PRO	0	-0.018	-0.011	35.478	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	253	LEU	0	0.042	0.036	31.259	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	254	SER	0	-0.066	-0.035	35.938	-0.011	-0.011	0.000	0.000	0.000	0.000
257	B	255	ALA	0	-0.031	-0.020	38.688	-0.010	-0.010	0.000	0.000	0.000	0.000
258	B	256	GLN	0	-0.017	-0.004	36.412	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	257	THR	0	-0.067	-0.057	37.156	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	258	GLY	0	-0.002	0.013	40.301	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	259	ILE	0	-0.062	-0.015	39.186	-0.012	-0.012	0.000	0.000	0.000	0.000
262	B	260	ALA	0	0.080	0.041	39.747	0.011	0.011	0.000	0.000	0.000	0.000
263	B	261	VAL	0	0.057	0.029	35.489	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	262	LEU	0	-0.002	-0.017	37.035	0.000	0.000	0.000	0.000	0.000	0.000
265	B	263	ASP	-1	-0.806	-0.893	39.024	0.101	0.101	0.000	0.000	0.000	0.000
266	B	264	MET	0	-0.019	0.014	34.574	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	265	CYS	0	-0.067	-0.038	34.585	0.001	0.001	0.000	0.000	0.000	0.000
268	B	266	ALA	0	0.015	0.014	35.228	-0.009	-0.009	0.000	0.000	0.000	0.000
269	B	267	SER	0	-0.001	-0.009	36.527	-0.008	-0.008	0.000	0.000	0.000	0.000
270	B	268	LEU	0	-0.003	0.006	29.407	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	269	LYS	1	0.856	0.911	32.694	-0.059	-0.059	0.000	0.000	0.000	0.000
272	B	270	GLU	-1	-0.879	-0.949	33.925	0.043	0.043	0.000	0.000	0.000	0.000
273	B	271	LEU	0	-0.034	-0.007	32.096	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	272	LEU	0	-0.048	-0.018	27.645	-0.011	-0.011	0.000	0.000	0.000	0.000
275	B	273	GLN	0	-0.047	-0.010	30.822	-0.015	-0.015	0.000	0.000	0.000	0.000
276	B	274	ASN	0	-0.039	-0.017	33.413	-0.008	-0.008	0.000	0.000	0.000	0.000
277	B	275	GLY	0	0.034	0.034	31.839	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	276	MET	0	-0.012	-0.010	29.680	0.006	0.006	0.000	0.000	0.000	0.000
279	B	277	ASN	0	-0.095	-0.049	33.486	0.000	0.000	0.000	0.000	0.000	0.000
280	B	278	GLY	0	0.024	0.011	33.149	0.001	0.001	0.000	0.000	0.000	0.000
281	B	279	ARG	1	0.911	0.981	34.144	-0.085	-0.085	0.000	0.000	0.000	0.000
282	B	280	THR	0	0.009	-0.003	29.683	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	281	ILE	0	-0.030	-0.009	29.782	-0.007	-0.007	0.000	0.000	0.000	0.000
284	B	282	LEU	0	-0.005	0.004	28.432	0.015	0.015	0.000	0.000	0.000	0.000
285	B	283	GLY	0	-0.029	-0.004	27.528	0.030	0.030	0.000	0.000	0.000	0.000
286	B	284	SER	0	-0.018	-0.028	23.760	-0.007	-0.007	0.000	0.000	0.000	0.000
287	B	285	ALA	0	0.001	-0.010	25.760	-0.018	-0.018	0.000	0.000	0.000	0.000
288	B	286	LEU	0	-0.037	-0.017	21.330	-0.040	-0.040	0.000	0.000	0.000	0.000
289	B	287	LEU	0	-0.012	-0.010	25.213	0.029	0.029	0.000	0.000	0.000	0.000
290	B	288	GLU	-1	-0.788	-0.863	21.313	0.400	0.400	0.000	0.000	0.000	0.000
291	B	289	ASP	-1	-0.754	-0.836	20.103	0.384	0.384	0.000	0.000	0.000	0.000
292	B	290	GLU	-1	-0.754	-0.850	15.820	1.004	1.004	0.000	0.000	0.000	0.000
293	B	291	PHE	0	-0.035	-0.018	20.142	0.092	0.092	0.000	0.000	0.000	0.000
294	B	292	THR	0	0.006	-0.016	22.436	-0.069	-0.069	0.000	0.000	0.000	0.000
295	B	293	PRO	0	0.058	0.001	24.906	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	294	PHE	0	-0.014	-0.001	26.668	-0.010	-0.010	0.000	0.000	0.000	0.000
297	B	295	ASP	-1	-0.747	-0.826	22.898	0.685	0.685	0.000	0.000	0.000	0.000
298	B	296	VAL	0	-0.019	-0.001	26.062	0.005	0.005	0.000	0.000	0.000	0.000
299	B	297	VAL	0	0.033	0.010	28.885	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	298	ARG	1	0.915	0.950	23.904	-0.625	-0.625	0.000	0.000	0.000	0.000
301	B	299	GLN	0	-0.017	-0.023	24.990	-0.020	-0.020	0.000	0.000	0.000	0.000
302	B	300	CYS	0	-0.099	-0.054	29.219	-0.014	-0.014	0.000	0.000	0.000	0.000
303	B	301	SER	0	-0.076	-0.040	32.590	-0.026	-0.026	0.000	0.000	0.000	0.000
304	B	302	GLY	-1	-0.955	-0.941	31.828	0.362	0.362	0.000	0.000	0.000	0.000
306	B	603	HOH	0	-0.053	-0.052	16.796	-0.023	-0.023	0.000	0.000	0.000	0.000
307	B	610	HOH	0	-0.012	-0.030	11.422	0.008	0.008	0.000	0.000	0.000	0.000
308	B	616	HOH	0	-0.032	-0.026	3.552	-0.890	-0.740	0.001	-0.043	-0.109	0.000
309	B	626	HOH	0	-0.051	-0.049	29.367	0.007	0.007	0.000	0.000	0.000	0.000
310	B	627	HOH	0	-0.037	-0.030	12.019	0.001	0.001	0.000	0.000	0.000	0.000
311	B	631	HOH	0	-0.032	-0.023	20.925	0.016	0.016	0.000	0.000	0.000	0.000
312	B	635	HOH	0	-0.012	-0.022	10.136	0.103	0.103	0.000	0.000	0.000	0.000
313	B	637	HOH	0	-0.043	-0.046	15.301	0.019	0.019	0.000	0.000	0.000	0.000
314	B	640	HOH	0	-0.002	-0.008	21.053	-0.033	-0.033	0.000	0.000	0.000	0.000
315	B	646	HOH	0	-0.018	-0.012	39.984	0.002	0.002	0.000	0.000	0.000	0.000
316	B	651	HOH	0	-0.009	-0.025	4.657	-0.680	-0.635	-0.001	-0.005	-0.039	0.000
317	B	654	HOH	0	-0.053	-0.038	2.938	-1.657	-0.887	0.146	-0.407	-0.509	-0.003
318	B	657	HOH	0	-0.031	-0.021	23.495	-0.016	-0.016	0.000	0.000	0.000	0.000
319	B	659	HOH	0	-0.029	-0.025	17.952	0.006	0.006	0.000	0.000	0.000	0.000
320	B	663	HOH	0	-0.041	-0.033	10.275	-0.038	-0.038	0.000	0.000	0.000	0.000
321	B	665	HOH	0	-0.023	-0.032	33.070	-0.005	-0.005	0.000	0.000	0.000	0.000
322	B	666	HOH	0	-0.044	-0.054	13.498	0.088	0.088	0.000	0.000	0.000	0.000
323	B	667	HOH	0	-0.012	-0.008	7.664	0.208	0.208	0.000	0.000	0.000	0.000
324	B	669	HOH	0	-0.033	-0.021	13.647	0.008	0.008	0.000	0.000	0.000	0.000
325	B	673	HOH	0	-0.023	-0.037	24.231	0.024	0.024	0.000	0.000	0.000	0.000
326	B	675	HOH	0	0.007	-0.019	6.169	0.077	0.077	0.000	0.000	0.000	0.000
327	B	680	HOH	0	-0.012	-0.011	33.482	0.000	0.000	0.000	0.000	0.000	0.000
328	B	684	HOH	0	-0.014	-0.024	12.509	-0.033	-0.033	0.000	0.000	0.000	0.000
329	B	685	HOH	0	-0.010	-0.010	23.205	0.009	0.009	0.000	0.000	0.000	0.000
330	B	687	HOH	0	0.022	0.015	5.560	-0.021	-0.021	0.000	0.000	0.000	0.000
331	B	691	HOH	0	0.010	0.005	17.337	0.032	0.032	0.000	0.000	0.000	0.000
332	B	695	HOH	0	-0.030	-0.035	17.496	-0.017	-0.017	0.000	0.000	0.000	0.000
333	B	708	HOH	0	-0.021	-0.016	23.473	-0.012	-0.012	0.000	0.000	0.000	0.000
334	B	716	HOH	0	-0.004	-0.008	9.992	-0.010	-0.010	0.000	0.000	0.000	0.000
335	B	717	HOH	0	0.003	-0.001	8.704	-0.067	-0.067	0.000	0.000	0.000	0.000
336	B	721	HOH	0	-0.011	-0.020	26.858	0.010	0.010	0.000	0.000	0.000	0.000
337	B	724	HOH	0	0.002	-0.009	33.564	0.002	0.002	0.000	0.000	0.000	0.000
338	B	727	HOH	0	0.032	0.018	41.033	0.002	0.002	0.000	0.000	0.000	0.000
339	B	730	HOH	0	-0.018	-0.019	21.443	-0.015	-0.015	0.000	0.000	0.000	0.000
340	B	733	HOH	0	-0.022	-0.029	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	745	HOH	0	-0.037	-0.024	14.481	-0.015	-0.015	0.000	0.000	0.000	0.000
342	B	757	HOH	0	-0.014	-0.010	31.943	0.005	0.005	0.000	0.000	0.000	0.000
343	B	764	HOH	0	-0.007	-0.025	23.965	0.013	0.013	0.000	0.000	0.000	0.000
344	B	774	HOH	0	0.015	0.004	20.172	-0.003	-0.003	0.000	0.000	0.000	0.000
345	B	777	HOH	0	-0.014	-0.019	26.117	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(E:1:LIG )