FMO DATABASE

FMODB ID: 9Y9L2

Calculation Name: 7C8T-A-Xray160

Preferred Name:

Target Type:

Ligand Name: n-[(benzyloxy)carbonyl]-o-(tert-butyl)-l-threonyl-3-cyclohexyl-n-[(1s)-2-hydroxy-1-{[(3s)-2-oxopyrrolidin-3-yl]methyl}ethyl]-l-alaninamide

ligand 3-letter code: NOL

PDB ID: 7C8T

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-09-23

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	OptHL
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	362
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4678915.926997
FMO2-HF: Nuclear repulsion	4550687.609784
FMO2-HF: Total energy	-128228.317213
FMO2-MP2: Total energy	-128589.58531

3D Structure

Snapshot

Ligand structure

NOL

Ligand Interaction

Ligand binding energy (frag 1-144,146-306 : frag 307)

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.
-172.7338	-130.2105	103.8257	-43.8834	-102.4656	0.0525

Interactive mode: IFIE and PIEDA for fragment #307(A:401:NOL )

Summations of interaction energy for fragment #307(A:401:NOL )

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.
-172.133	-128.582	104.575	-44.688	-103.434	-0.062

Interaction energy analysis for fragmet #307(A:401:NOL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.102 / q_NPA : -0.087

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	A	1	SER	1	0.812	0.897	34.525	-0.147	-0.147	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.031	0.022	31.470	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.019	0.012	25.766	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.958	24.015	-0.243	-0.243	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.971	16.524	-0.555	-0.555	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.003	0.026	20.773	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.038	0.022	17.732	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.016	19.497	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.034	0.008	20.103	0.061	0.061	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.004	17.957	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.029	19.367	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.865	0.913	21.113	-0.345	-0.345	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.016	15.413	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.840	-0.909	16.507	0.734	0.734	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.028	0.002	17.265	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.045	-0.016	16.901	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.008	10.772	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.011	0.007	12.549	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.065	0.047	9.152	0.297	0.297	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.013	9.105	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.019	-0.014	8.589	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	22	CYS	-1	-0.765	-0.821	10.155	-0.703	-0.703	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.022	0.012	11.416	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.049	-0.034	11.896	0.090	0.090	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.046	-0.022	7.432	0.243	0.243	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.033	-0.024	6.335	-0.213	-0.213	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.018	3.234	-1.006	-0.372	0.011	-0.157	-0.488	-0.001
28	A	28	ASN	0	-0.046	-0.028	4.975	-0.612	-0.544	-0.001	-0.005	-0.061	0.000
29	A	29	GLY	0	0.040	0.015	7.623	-0.344	-0.344	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.017	0.001	10.749	0.170	0.170	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.006	-0.008	13.939	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.004	17.056	0.049	0.049	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.767	-0.872	20.166	0.118	0.118	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.801	-0.901	22.180	0.045	0.045	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.063	-0.021	17.850	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	0.003	13.192	0.070	0.070	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.018	0.013	13.983	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.014	-0.008	8.742	0.245	0.245	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.016	5.702	0.109	0.109	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.820	0.896	5.687	0.892	0.892	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.046	2.363	-3.643	0.121	5.428	-2.490	-6.701	-0.012
42	A	42	VAL	0	-0.010	-0.001	4.184	-0.848	-0.391	0.000	-0.089	-0.368	0.000
43	A	43	ILE	0	-0.044	-0.030	6.579	0.478	0.478	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.041	-0.002	3.014	-0.885	-0.594	1.633	-0.487	-1.438	-0.003
45	A	45	THR	0	-0.025	-0.034	5.062	0.277	0.344	-0.001	-0.006	-0.059	0.000
46	A	46	SER	0	0.017	-0.002	6.023	-0.268	-0.268	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.885	-0.942	7.357	-0.292	-0.292	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.854	-0.899	7.305	-0.875	-0.875	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.006	-0.004	2.311	-2.873	-1.539	2.355	-0.471	-3.218	-0.003
50	A	50	LEU	0	-0.034	-0.018	3.333	-0.768	0.146	0.051	-0.365	-0.600	-0.003
51	A	51	ASN	0	-0.038	-0.056	6.067	-0.050	-0.050	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.032	3.492	-0.234	0.132	0.009	-0.056	-0.319	0.000
53	A	53	ASN	0	-0.031	-0.011	6.596	0.090	0.090	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.061	-0.013	2.731	-1.359	-0.274	0.275	-0.408	-0.952	-0.002
55	A	55	GLU	-1	-0.885	-0.959	9.259	-0.391	-0.391	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.809	-0.880	12.615	-0.340	-0.340	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.022	-0.006	7.515	0.072	0.072	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.017	0.004	11.465	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.064	-0.028	13.043	0.067	0.067	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.783	0.881	14.244	0.425	0.425	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.769	0.895	9.924	0.860	0.860	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.008	-0.012	15.929	0.030	0.030	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.016	-0.003	17.781	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	-0.001	19.196	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.006	15.295	0.031	0.031	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.092	0.029	11.997	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.037	-0.005	14.211	0.060	0.060	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.046	0.013	13.344	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.074	-0.029	14.083	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.032	14.732	0.072	0.072	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.012	16.349	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.023	-0.023	17.118	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.001	0.016	19.812	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.010	-0.003	18.882	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	-0.009	17.626	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.955	0.982	19.369	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.032	0.024	17.097	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.086	-0.053	20.448	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.012	21.348	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.803	0.908	15.552	0.319	0.319	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.022	0.025	16.095	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.025	10.744	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.019	12.869	0.075	0.075	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.037	-0.020	12.284	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.040	-0.025	6.891	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.031	-0.012	8.171	-0.279	-0.279	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.007	10.336	0.053	0.053	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.878	0.939	11.968	0.196	0.196	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.011	-0.006	13.623	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.916	0.958	17.360	0.074	0.074	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.024	-0.020	18.535	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.899	-0.949	21.573	0.060	0.060	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.019	23.482	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	0.002	23.062	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.003	19.758	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.007	22.924	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.854	0.920	21.745	-0.361	-0.361	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.004	22.388	0.040	0.040	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.047	-0.004	21.579	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.909	0.934	24.612	-0.227	-0.227	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.090	-0.070	21.883	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.823	0.867	22.898	-0.287	-0.287	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.006	0.008	18.710	0.069	0.069	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.022	0.008	19.772	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.895	14.620	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.022	15.799	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.017	-0.023	19.420	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	-0.004	18.328	0.056	0.056	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.052	0.029	18.991	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.018	0.022	19.873	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.030	17.552	0.059	0.059	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.004	0.020	11.805	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.006	0.020	15.565	0.023	0.023	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.018	9.005	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.010	12.390	-0.182	-0.182	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.044	8.645	0.254	0.254	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.010	8.612	-0.896	-0.896	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.025	0.001	5.332	1.548	1.548	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.011	7.406	-0.353	-0.353	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.022	8.922	-0.296	-0.296	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.018	10.894	-0.198	-0.198	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.010	11.918	0.277	0.277	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.050	11.121	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.011	0.000	13.057	-0.218	-0.218	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.032	-0.010	13.220	0.229	0.229	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	-0.005	7.721	-0.202	-0.202	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.011	-0.013	14.115	0.203	0.203	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	0.001	11.460	0.136	0.136	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.016	0.002	14.115	-0.094	-0.094	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.030	12.982	0.087	0.087	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.839	13.722	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.014	16.156	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	0.010	12.262	0.098	0.098	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.026	-0.028	12.475	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.004	9.457	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.023	-0.014	8.105	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.914	0.945	8.820	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.004	0.010	7.461	-0.157	-0.157	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.012	-0.003	6.541	-1.022	-1.022	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	0.012	2.691	-1.860	-0.501	1.764	-1.015	-2.108	0.012
141	A	141	LEU	0	0.059	0.047	2.554	-10.237	-7.571	1.194	-1.256	-2.604	-0.007
142	A	142	ASN	0	0.061	0.016	2.250	-2.208	2.700	2.668	-2.558	-5.018	-0.014
143	A	143	GLY	0	0.020	0.020	2.385	-2.446	-2.762	1.916	0.302	-1.902	0.010
144	A	144	SER	0	0.027	0.018	2.522	-0.739	1.107	0.891	-0.503	-2.234	-0.001
146	A	146	GLY	0	0.061	0.016	3.570	-2.726	-0.529	-0.013	-0.951	-1.233	-0.001
147	A	147	SER	0	-0.054	-0.027	6.600	-0.560	-0.560	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.010	-0.010	8.623	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.012	-0.019	11.496	0.197	0.197	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.032	13.521	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.001	-0.024	17.323	0.026	0.026	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.029	-0.003	20.633	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.751	-0.836	23.794	0.296	0.296	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.020	0.000	27.142	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.795	-0.880	28.273	0.249	0.249	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	0.047	25.295	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.020	19.892	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.026	21.476	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.083	0.034	16.132	0.077	0.077	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.016	0.025	15.305	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.007	6.515	-0.785	-0.785	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.019	0.029	8.844	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.002	-0.007	1.733	-18.626	-23.733	13.339	-4.305	-3.927	0.043
164	A	164	HIS	0	0.003	0.009	4.308	-2.401	-1.885	-0.001	-0.096	-0.419	0.000
165	A	165	MET	0	-0.012	-0.012	2.323	-21.624	-13.481	4.761	-4.543	-8.361	-0.013
166	A	166	GLU	-1	-0.832	-0.897	1.881	-33.759	-27.017	14.980	-8.040	-13.682	-0.020
167	A	167	LEU	0	-0.011	-0.004	1.813	-20.289	-19.572	12.177	-5.665	-7.229	-0.058
168	A	168	PRO	0	0.027	-0.009	2.322	-2.872	-0.710	3.112	-1.115	-4.159	0.000
169	A	169	THR	0	-0.032	-0.009	3.172	0.192	-0.200	0.012	0.711	-0.331	0.000
170	A	170	GLY	0	-0.004	0.011	4.938	0.703	0.703	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.017	0.003	5.577	1.090	1.090	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.053	-0.038	3.000	-0.930	0.775	0.212	-0.646	-1.271	0.006
173	A	173	ALA	0	0.079	0.032	6.033	-1.323	-1.323	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	0.003	6.542	0.824	0.824	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.017	8.747	-0.300	-0.300	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.842	11.390	0.318	0.318	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.007	13.498	-0.070	-0.070	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.866	-0.901	15.694	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.019	11.707	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.043	0.029	11.338	-0.190	-0.190	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.014	5.085	0.106	0.106	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.002	10.908	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.058	0.019	11.585	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.067	-0.027	9.883	0.018	0.018	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	-0.010	6.044	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.006	-0.004	5.896	0.297	0.297	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.674	-0.803	2.300	-2.465	-1.756	1.407	-0.423	-1.693	-0.001
188	A	188	ARG	1	0.961	0.985	2.223	-0.331	-0.760	4.821	-0.550	-3.842	-0.013
189	A	189	GLN	0	-0.007	-0.001	1.857	-18.965	-19.841	19.344	-5.128	-13.339	0.018
190	A	190	THR	0	-0.036	-0.020	3.041	-2.440	-1.057	0.328	-0.064	-1.647	-0.003
191	A	191	ALA	0	-0.005	-0.020	2.608	-8.490	-4.265	6.998	-4.318	-6.905	0.010
192	A	192	GLN	0	-0.016	0.009	2.364	-3.683	-3.950	3.252	1.767	-4.751	0.014
193	A	193	ALA	0	0.023	-0.003	2.645	-2.896	-1.319	0.904	-0.949	-1.532	-0.012
194	A	194	ALA	0	0.035	0.036	5.317	0.221	0.296	-0.001	-0.002	-0.072	0.000
195	A	195	GLY	0	-0.006	-0.003	8.437	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.022	11.527	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.788	-0.876	14.448	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.006	16.083	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.007	19.931	0.030	0.030	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.026	-0.004	18.921	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.034	23.390	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.000	25.966	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.007	-0.008	21.568	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.020	25.211	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	0.001	26.992	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.004	0.001	27.385	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.019	0.015	26.060	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.007	28.340	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.002	-0.031	31.678	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.046	0.025	29.615	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	-0.006	31.512	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.052	-0.006	32.850	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.031	33.760	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.044	32.285	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.014	-0.002	35.446	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.930	33.442	0.062	0.062	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.982	0.966	36.158	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.058	-0.027	33.550	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.016	34.396	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.001	37.651	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.050	-0.028	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.901	0.939	42.909	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.019	-0.003	42.977	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	0.004	42.762	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.067	-0.030	38.640	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.007	-0.006	40.910	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.100	0.040	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.009	0.005	36.008	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.873	-0.903	36.182	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.023	-0.005	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.050	0.003	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	-0.002	31.578	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.054	-0.023	32.851	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.054	0.024	29.732	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.004	0.000	27.261	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.842	0.939	26.855	0.052	0.052	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.001	-0.008	26.825	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.050	-0.025	19.596	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.000	-0.003	23.034	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.830	-0.897	22.749	0.038	0.038	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.025	25.451	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.006	0.003	28.706	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.016	29.835	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.070	0.038	32.630	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.765	-0.850	31.973	0.044	0.044	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.001	27.919	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	-0.006	31.788	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.888	-0.939	35.199	0.058	0.058	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.031	-0.005	28.776	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.027	0.026	30.601	0.015	0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.030	33.874	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.027	-0.016	35.051	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.024	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.025	0.000	35.689	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.018	38.484	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.017	36.463	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.040	36.966	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.026	-0.001	40.169	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.004	0.006	38.950	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.051	0.063	39.578	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.038	0.025	35.393	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.033	0.004	37.431	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.838	-0.907	39.628	0.024	0.024	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.011	0.008	34.479	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.036	35.254	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.007	0.008	36.327	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	-0.014	36.814	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.003	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.895	0.937	33.579	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.891	35.288	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.011	32.410	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.018	28.714	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.060	-0.023	31.666	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.035	-0.017	34.450	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.036	0.033	32.093	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.041	-0.023	28.475	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.037	-0.021	33.438	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.005	-0.003	32.141	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.902	0.973	32.570	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.033	0.009	29.305	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	-0.005	29.791	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.033	-0.009	28.607	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.044	-0.012	27.794	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.041	-0.042	23.760	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.039	0.003	25.779	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.021	-0.006	21.431	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.020	-0.008	25.333	0.025	0.025	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.831	21.372	0.153	0.153	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.816	20.028	0.132	0.132	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.758	-0.853	15.765	0.554	0.554	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.021	20.018	0.075	0.075	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.016	0.004	22.326	-0.047	-0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.003	24.792	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.024	25.541	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.693	-0.783	22.370	0.399	0.399	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.008	25.769	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.019	28.645	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.930	0.956	23.093	-0.400	-0.400	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.024	-0.028	25.034	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.036	29.026	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.020	-0.009	32.531	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.017	0.018	31.942	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.017	-0.006	28.913	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.089	-0.060	31.540	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.070	-0.027	34.472	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.974	-0.963	29.179	0.235	0.235	0.000	0.000	0.000	0.000
308	A	505	HOH	0	-0.025	-0.041	19.521	0.029	0.029	0.000	0.000	0.000	0.000
309	A	506	HOH	0	-0.035	-0.022	12.976	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	507	HOH	0	-0.008	-0.016	7.494	0.134	0.134	0.000	0.000	0.000	0.000
311	A	510	HOH	0	0.001	-0.005	40.879	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	511	HOH	0	-0.024	-0.038	13.276	0.060	0.060	0.000	0.000	0.000	0.000
313	A	519	HOH	0	0.000	-0.016	27.219	0.007	0.007	0.000	0.000	0.000	0.000
314	A	520	HOH	0	-0.017	-0.013	31.292	0.004	0.004	0.000	0.000	0.000	0.000
315	A	521	HOH	0	0.002	0.000	7.103	0.367	0.367	0.000	0.000	0.000	0.000
316	A	522	HOH	0	-0.074	-0.057	38.534	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	523	HOH	0	-0.007	-0.019	26.134	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	525	HOH	0	0.007	-0.001	21.348	0.018	0.018	0.000	0.000	0.000	0.000
319	A	527	HOH	0	-0.026	-0.022	5.096	-0.165	-0.165	0.000	0.000	0.000	0.000
320	A	530	HOH	0	0.003	-0.008	41.425	0.000	0.000	0.000	0.000	0.000	0.000
321	A	531	HOH	0	-0.029	-0.038	17.501	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	532	HOH	0	-0.011	-0.026	11.559	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	534	HOH	0	-0.029	-0.027	20.424	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	539	HOH	0	-0.063	-0.046	25.611	0.001	0.001	0.000	0.000	0.000	0.000
325	A	540	HOH	0	-0.021	-0.019	22.563	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	541	HOH	0	-0.015	-0.043	24.139	0.016	0.016	0.000	0.000	0.000	0.000
327	A	548	HOH	0	-0.019	-0.024	34.403	0.000	0.000	0.000	0.000	0.000	0.000
328	A	549	HOH	0	-0.002	-0.010	9.625	0.035	0.035	0.000	0.000	0.000	0.000
329	A	550	HOH	0	-0.011	0.004	21.318	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	551	HOH	0	-0.047	-0.041	18.118	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	552	HOH	0	-0.001	-0.008	39.648	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	553	HOH	0	0.049	0.027	37.065	0.002	0.002	0.000	0.000	0.000	0.000
333	A	554	HOH	0	-0.053	-0.049	30.026	0.002	0.002	0.000	0.000	0.000	0.000
334	A	557	HOH	0	-0.060	-0.049	22.869	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	559	HOH	0	-0.006	-0.004	21.402	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	561	HOH	0	-0.021	-0.025	25.770	0.003	0.003	0.000	0.000	0.000	0.000
337	A	562	HOH	0	-0.013	-0.026	18.481	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	563	HOH	0	0.000	-0.010	40.620	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	565	HOH	0	-0.007	-0.005	18.627	0.035	0.035	0.000	0.000	0.000	0.000
340	A	566	HOH	0	-0.034	-0.039	20.619	0.020	0.020	0.000	0.000	0.000	0.000
341	A	569	HOH	0	0.013	0.004	40.234	0.001	0.001	0.000	0.000	0.000	0.000
342	A	571	HOH	0	-0.021	-0.034	9.658	0.033	0.033	0.000	0.000	0.000	0.000
343	A	572	HOH	0	-0.039	-0.037	4.671	-0.281	-0.233	-0.001	-0.003	-0.044	0.000
344	A	573	HOH	0	-0.025	-0.033	11.065	0.135	0.135	0.000	0.000	0.000	0.000
345	A	575	HOH	0	-0.032	-0.041	32.656	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	580	HOH	0	-0.004	-0.005	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	581	HOH	0	0.000	-0.006	34.373	0.001	0.001	0.000	0.000	0.000	0.000
348	A	582	HOH	0	-0.033	-0.027	37.541	0.000	0.000	0.000	0.000	0.000	0.000
349	A	583	HOH	0	0.021	0.004	2.402	0.317	1.297	0.751	-0.804	-0.927	-0.008
350	A	584	HOH	0	-0.020	-0.007	23.619	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	585	HOH	0	-0.023	-0.024	22.502	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	586	HOH	0	-0.011	-0.017	28.519	0.008	0.008	0.000	0.000	0.000	0.000
353	A	590	HOH	0	-0.011	-0.014	23.664	0.007	0.007	0.000	0.000	0.000	0.000
354	A	592	HOH	0	-0.008	-0.014	20.528	-0.023	-0.023	0.000	0.000	0.000	0.000
355	A	596	HOH	0	-0.008	-0.007	37.576	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	600	HOH	0	0.023	0.011	45.455	0.001	0.001	0.000	0.000	0.000	0.000
357	A	601	HOH	0	-0.026	-0.022	16.610	0.000	0.000	0.000	0.000	0.000	0.000
358	A	603	HOH	0	0.013	-0.006	16.481	0.015	0.015	0.000	0.000	0.000	0.000
359	A	605	HOH	0	-0.032	-0.038	39.899	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	615	HOH	0	-0.021	-0.025	23.840	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	623	HOH	0	0.023	0.019	30.891	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	627	HOH	0	-0.047	-0.041	20.427	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:401:NOL )