FMO DATABASE

FMODB ID: MMY3Z

Calculation Name: 6WTT-C-Xray150

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: B1S

PDB ID: 6WTT

Chain ID: C

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:

Apendix: None

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	346
LigandResidueName	UCS
LigandFragmentNumber	303
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4464586.924247
FMO2-HF: Nuclear repulsion	4339514.222859
FMO2-HF: Total energy	-125072.701388
FMO2-MP2: Total energy	-125424.615002

3D Structure

Snapshot

Ligand structure

UCS

Ligand Interaction

Ligand binding energy (frag 1-144,146-302 : frag 303)

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.
-154.0233	-119.0331	87.4425	-40.2625	-82.1702	0.0366

Interactive mode: IFIE and PIEDA for fragment #303(C:401:UCS )

Summations of interaction energy for fragment #303(C:401:UCS )

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.
-158.589	-120.272	89.446	-42.518	-85.247	-0.042

Interaction energy analysis for fragmet #303(C:401:UCS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.118

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	C	1	SER	1	0.844	0.918	34.463	-0.162	-0.162	0.000	0.000	0.000	0.000
2	C	2	GLY	0	0.049	0.036	31.529	0.007	0.007	0.000	0.000	0.000	0.000
3	C	3	PHE	0	0.029	0.005	25.439	0.009	0.009	0.000	0.000	0.000	0.000
4	C	4	ARG	1	0.912	0.945	22.693	-0.272	-0.272	0.000	0.000	0.000	0.000
5	C	5	LYS	1	0.905	0.966	16.806	-0.489	-0.489	0.000	0.000	0.000	0.000
6	C	6	MET	0	-0.007	0.007	20.923	0.012	0.012	0.000	0.000	0.000	0.000
7	C	7	ALA	0	0.011	0.013	17.932	0.023	0.023	0.000	0.000	0.000	0.000
8	C	8	PHE	0	-0.025	-0.022	19.756	-0.069	-0.069	0.000	0.000	0.000	0.000
9	C	9	PRO	0	0.005	-0.008	20.365	0.048	0.048	0.000	0.000	0.000	0.000
10	C	10	SER	0	0.027	-0.015	18.139	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	11	GLY	0	0.033	0.028	19.301	0.057	0.057	0.000	0.000	0.000	0.000
12	C	12	LYS	1	0.843	0.906	21.233	-0.498	-0.498	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.050	0.026	15.491	-0.008	-0.008	0.000	0.000	0.000	0.000
14	C	14	GLU	-1	-0.833	-0.897	16.652	0.906	0.906	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.095	-0.047	17.541	0.037	0.037	0.000	0.000	0.000	0.000
16	C	16	CYS	0	-0.026	-0.018	17.215	-0.073	-0.073	0.000	0.000	0.000	0.000
17	C	17	MET	0	-0.047	0.002	10.750	0.020	0.020	0.000	0.000	0.000	0.000
18	C	18	VAL	0	-0.004	0.006	13.087	-0.138	-0.138	0.000	0.000	0.000	0.000
19	C	19	GLN	0	-0.014	0.006	10.729	0.167	0.167	0.000	0.000	0.000	0.000
20	C	20	VAL	0	-0.020	-0.026	9.759	-0.411	-0.411	0.000	0.000	0.000	0.000
21	C	21	THR	0	0.023	0.002	9.489	0.821	0.821	0.000	0.000	0.000	0.000
22	C	22	CYS	0	-0.074	-0.040	10.611	-0.594	-0.594	0.000	0.000	0.000	0.000
23	C	23	GLY	0	-0.007	0.006	11.130	0.150	0.150	0.000	0.000	0.000	0.000
24	C	24	THR	0	0.006	-0.011	10.073	-0.045	-0.045	0.000	0.000	0.000	0.000
25	C	25	THR	0	-0.032	0.006	5.705	0.470	0.470	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.008	-0.010	7.168	-0.860	-0.860	0.000	0.000	0.000	0.000
27	C	27	LEU	0	-0.059	-0.029	2.583	0.366	1.513	1.019	-0.674	-1.492	0.011
28	C	28	ASN	0	-0.042	-0.023	5.806	-1.743	-1.743	0.000	0.000	0.000	0.000
29	C	29	GLY	0	0.001	-0.012	8.319	0.223	0.223	0.000	0.000	0.000	0.000
30	C	30	LEU	0	0.008	0.008	11.414	-0.085	-0.085	0.000	0.000	0.000	0.000
31	C	31	TRP	0	-0.031	-0.025	14.082	-0.063	-0.063	0.000	0.000	0.000	0.000
32	C	32	LEU	0	0.001	0.003	17.493	-0.040	-0.040	0.000	0.000	0.000	0.000
33	C	33	ASP	-1	-0.820	-0.927	20.356	0.528	0.528	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.838	-0.903	22.455	0.573	0.573	0.000	0.000	0.000	0.000
35	C	35	VAL	0	0.005	0.003	17.782	0.003	0.003	0.000	0.000	0.000	0.000
36	C	36	VAL	0	-0.019	-0.009	13.515	0.043	0.043	0.000	0.000	0.000	0.000
37	C	37	TYR	0	0.023	0.008	13.930	-0.066	-0.066	0.000	0.000	0.000	0.000
38	C	38	CYS	0	0.003	-0.007	8.902	0.121	0.121	0.000	0.000	0.000	0.000
39	C	39	PRO	0	0.055	0.037	5.567	-0.482	-0.482	0.000	0.000	0.000	0.000
40	C	40	ARG	1	0.783	0.857	6.032	1.254	1.254	0.000	0.000	0.000	0.000
41	C	41	HIS	0	0.029	-0.012	1.900	-16.824	-15.787	11.588	-4.642	-7.983	0.021
42	C	42	VAL	0	-0.021	-0.003	4.281	0.496	0.694	-0.001	-0.020	-0.177	0.000
43	C	43	ILE	0	-0.077	-0.045	6.962	-0.338	-0.338	0.000	0.000	0.000	0.000
44	C	44	CYS	0	-0.033	0.001	4.241	-0.596	-0.450	0.000	-0.015	-0.131	0.000
45	C	45	THR	0	-0.009	-0.008	6.421	0.874	0.874	0.000	0.000	0.000	0.000
46	C	46	SER	0	-0.009	-0.007	5.929	-0.383	-0.383	0.000	0.000	0.000	0.000
47	C	47	GLU	-1	-0.795	-0.886	6.685	-0.616	-0.616	0.000	0.000	0.000	0.000
48	C	48	ASP	-1	-0.847	-0.886	7.563	-0.771	-0.771	0.000	0.000	0.000	0.000
49	C	49	MET	0	0.022	0.002	2.397	-2.585	-1.352	2.756	-0.584	-3.406	0.000
50	C	50	LEU	0	-0.005	0.024	3.503	-1.268	-0.630	0.021	-0.272	-0.386	-0.002
51	C	51	ASN	0	-0.029	-0.043	6.351	-0.031	-0.031	0.000	0.000	0.000	0.000
52	C	52	PRO	0	0.008	0.034	4.230	0.010	0.166	-0.001	-0.014	-0.142	0.000
53	C	53	ASN	0	0.056	0.044	7.379	-0.055	-0.055	0.000	0.000	0.000	0.000
54	C	54	TYR	0	0.036	-0.026	2.634	-0.136	0.597	0.198	-0.246	-0.684	0.000
55	C	55	GLU	-1	-0.885	-0.908	9.346	0.019	0.019	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.829	-0.906	13.120	0.010	0.010	0.000	0.000	0.000	0.000
57	C	57	LEU	0	-0.038	-0.013	7.963	0.076	0.076	0.000	0.000	0.000	0.000
58	C	58	LEU	0	-0.019	-0.024	11.998	0.128	0.128	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.026	0.000	13.437	0.056	0.056	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.816	0.892	14.484	-0.079	-0.079	0.000	0.000	0.000	0.000
61	C	61	LYS	1	0.842	0.945	10.917	-0.911	-0.911	0.000	0.000	0.000	0.000
62	C	62	SER	0	0.007	0.001	16.546	-0.077	-0.077	0.000	0.000	0.000	0.000
63	C	63	ASN	0	0.019	-0.004	17.951	0.089	0.089	0.000	0.000	0.000	0.000
64	C	64	HIS	0	0.026	0.012	19.360	0.118	0.118	0.000	0.000	0.000	0.000
65	C	65	ASN	0	0.005	0.009	15.778	-0.033	-0.033	0.000	0.000	0.000	0.000
66	C	66	PHE	0	0.021	0.018	11.871	0.126	0.126	0.000	0.000	0.000	0.000
67	C	67	LEU	0	0.007	0.013	14.805	-0.146	-0.146	0.000	0.000	0.000	0.000
68	C	68	VAL	0	0.046	0.021	14.238	0.254	0.254	0.000	0.000	0.000	0.000
69	C	69	GLN	0	0.010	0.010	15.307	-0.021	-0.021	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.029	0.015	15.706	0.152	0.152	0.000	0.000	0.000	0.000
71	C	71	GLY	0	0.030	0.007	17.158	-0.118	-0.118	0.000	0.000	0.000	0.000
72	C	72	ASN	0	-0.033	-0.026	18.469	0.060	0.060	0.000	0.000	0.000	0.000
73	C	73	VAL	0	-0.012	0.005	21.306	-0.015	-0.015	0.000	0.000	0.000	0.000
74	C	74	GLN	0	0.008	0.014	19.821	0.066	0.066	0.000	0.000	0.000	0.000
75	C	75	LEU	0	-0.012	0.002	18.585	-0.078	-0.078	0.000	0.000	0.000	0.000
76	C	76	ARG	1	0.920	0.968	20.595	-0.483	-0.483	0.000	0.000	0.000	0.000
77	C	77	VAL	0	0.031	0.022	17.388	-0.017	-0.017	0.000	0.000	0.000	0.000
78	C	78	ILE	0	-0.057	-0.019	20.661	-0.046	-0.046	0.000	0.000	0.000	0.000
79	C	79	GLY	0	-0.002	0.001	21.726	-0.062	-0.062	0.000	0.000	0.000	0.000
80	C	80	HIS	1	0.868	0.926	16.016	-0.481	-0.481	0.000	0.000	0.000	0.000
81	C	81	SER	0	-0.023	0.004	16.712	-0.097	-0.097	0.000	0.000	0.000	0.000
82	C	82	MET	0	-0.020	0.010	10.065	0.042	0.042	0.000	0.000	0.000	0.000
83	C	83	GLN	0	-0.001	0.007	13.217	-0.012	-0.012	0.000	0.000	0.000	0.000
84	C	84	ASN	0	0.003	0.000	12.091	0.059	0.059	0.000	0.000	0.000	0.000
85	C	85	CYS	0	0.003	0.002	6.800	0.001	0.001	0.000	0.000	0.000	0.000
86	C	86	VAL	0	0.007	0.028	7.965	0.097	0.097	0.000	0.000	0.000	0.000
87	C	87	LEU	0	-0.035	-0.019	10.540	-0.191	-0.191	0.000	0.000	0.000	0.000
88	C	88	LYS	1	0.902	0.943	12.137	-0.385	-0.385	0.000	0.000	0.000	0.000
89	C	89	LEU	0	-0.005	-0.007	13.784	-0.093	-0.093	0.000	0.000	0.000	0.000
90	C	90	LYS	1	0.837	0.925	17.499	-0.478	-0.478	0.000	0.000	0.000	0.000
91	C	91	VAL	0	-0.004	-0.022	19.082	0.022	0.022	0.000	0.000	0.000	0.000
92	C	92	ASP	-1	-0.856	-0.940	21.985	0.485	0.485	0.000	0.000	0.000	0.000
93	C	93	THR	0	-0.083	-0.035	24.173	-0.035	-0.035	0.000	0.000	0.000	0.000
94	C	94	ALA	0	0.047	0.020	23.706	0.043	0.043	0.000	0.000	0.000	0.000
95	C	95	ASN	0	0.004	-0.006	20.099	-0.057	-0.057	0.000	0.000	0.000	0.000
96	C	96	PRO	0	-0.015	-0.004	23.482	-0.024	-0.024	0.000	0.000	0.000	0.000
97	C	97	LYS	1	0.914	0.971	21.723	-0.752	-0.752	0.000	0.000	0.000	0.000
98	C	98	THR	0	0.022	0.015	22.626	0.051	0.051	0.000	0.000	0.000	0.000
99	C	99	PRO	0	-0.045	-0.013	21.981	-0.053	-0.053	0.000	0.000	0.000	0.000
100	C	100	LYS	1	0.994	0.991	24.777	-0.364	-0.364	0.000	0.000	0.000	0.000
101	C	101	TYR	0	-0.027	0.009	21.800	0.023	0.023	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.931	0.951	22.741	-0.420	-0.420	0.000	0.000	0.000	0.000
103	C	103	PHE	0	0.013	0.016	18.666	0.056	0.056	0.000	0.000	0.000	0.000
104	C	104	VAL	0	-0.013	-0.008	19.481	-0.072	-0.072	0.000	0.000	0.000	0.000
105	C	105	ARG	1	0.816	0.874	14.418	-0.140	-0.140	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.039	-0.012	15.917	-0.059	-0.059	0.000	0.000	0.000	0.000
107	C	107	GLN	0	0.039	0.019	19.512	-0.065	-0.065	0.000	0.000	0.000	0.000
108	C	108	PRO	0	0.020	0.014	18.157	0.063	0.063	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.031	0.020	18.888	-0.050	-0.050	0.000	0.000	0.000	0.000
110	C	110	GLN	0	-0.042	-0.016	19.635	0.020	0.020	0.000	0.000	0.000	0.000
111	C	111	THR	0	-0.021	-0.022	17.440	0.062	0.062	0.000	0.000	0.000	0.000
112	C	112	PHE	0	-0.016	-0.005	11.723	-0.021	-0.021	0.000	0.000	0.000	0.000
113	C	113	SER	0	0.033	0.020	15.558	0.017	0.017	0.000	0.000	0.000	0.000
114	C	114	VAL	0	-0.020	-0.007	9.103	0.040	0.040	0.000	0.000	0.000	0.000
115	C	115	LEU	0	0.011	0.011	12.557	-0.173	-0.173	0.000	0.000	0.000	0.000
116	C	116	ALA	0	0.013	0.017	8.941	0.224	0.224	0.000	0.000	0.000	0.000
117	C	117	CYS	0	-0.036	-0.004	8.589	-0.508	-0.508	0.000	0.000	0.000	0.000
118	C	118	TYR	0	0.018	-0.010	5.591	0.427	0.427	0.000	0.000	0.000	0.000
119	C	119	ASN	0	-0.022	-0.012	8.193	0.003	0.003	0.000	0.000	0.000	0.000
120	C	120	GLY	0	0.054	0.031	9.759	-0.255	-0.255	0.000	0.000	0.000	0.000
121	C	121	SER	0	-0.063	-0.017	11.638	-0.276	-0.276	0.000	0.000	0.000	0.000
122	C	122	PRO	0	-0.002	-0.030	12.093	0.113	0.113	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.041	0.010	11.477	-0.186	-0.186	0.000	0.000	0.000	0.000
124	C	124	GLY	0	0.022	0.000	13.014	-0.191	-0.191	0.000	0.000	0.000	0.000
125	C	125	VAL	0	-0.010	-0.008	13.485	0.200	0.200	0.000	0.000	0.000	0.000
126	C	126	TYR	0	-0.030	-0.013	7.775	-0.095	-0.095	0.000	0.000	0.000	0.000
127	C	127	GLN	0	0.030	0.007	14.680	0.159	0.159	0.000	0.000	0.000	0.000
128	C	128	CYS	0	-0.017	-0.003	11.330	0.115	0.115	0.000	0.000	0.000	0.000
129	C	129	ALA	0	0.062	0.037	13.977	-0.069	-0.069	0.000	0.000	0.000	0.000
130	C	130	MET	0	-0.061	-0.001	12.671	0.154	0.154	0.000	0.000	0.000	0.000
131	C	131	ARG	1	0.747	0.833	13.419	-0.439	-0.439	0.000	0.000	0.000	0.000
132	C	132	PRO	0	0.032	0.011	15.891	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	ASN	0	-0.065	-0.013	13.211	0.124	0.124	0.000	0.000	0.000	0.000
134	C	134	PHE	0	0.009	-0.014	12.480	-0.082	-0.082	0.000	0.000	0.000	0.000
135	C	135	THR	0	-0.021	-0.013	9.094	0.066	0.066	0.000	0.000	0.000	0.000
136	C	136	ILE	0	0.010	0.002	8.181	-0.235	-0.235	0.000	0.000	0.000	0.000
137	C	137	LYS	1	0.901	0.954	8.453	0.344	0.344	0.000	0.000	0.000	0.000
138	C	138	GLY	0	0.022	0.014	7.259	-0.230	-0.230	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.044	-0.021	6.559	-0.817	-0.817	0.000	0.000	0.000	0.000
140	C	140	PHE	0	0.017	0.019	2.741	-2.535	-0.914	1.198	-0.912	-1.907	0.010
141	C	141	LEU	0	0.067	0.045	2.851	-6.220	-3.952	0.661	-0.913	-2.016	-0.004
142	C	142	ASN	0	0.063	0.020	2.580	-7.143	-2.525	1.670	-1.977	-4.312	-0.016
143	C	143	GLY	0	0.026	0.013	2.968	-1.193	-0.946	0.095	0.253	-0.595	-0.002
144	C	144	SER	0	-0.013	-0.007	2.449	-0.777	1.371	0.532	-0.990	-1.690	-0.007
146	C	146	GLY	0	0.015	-0.003	3.554	0.268	1.328	0.005	-0.205	-0.860	0.001
147	C	147	SER	0	-0.041	-0.020	6.588	-0.524	-0.524	0.000	0.000	0.000	0.000
148	C	148	VAL	0	-0.004	-0.011	8.593	0.042	0.042	0.000	0.000	0.000	0.000
149	C	149	GLY	0	-0.014	-0.012	11.531	0.067	0.067	0.000	0.000	0.000	0.000
150	C	150	PHE	0	-0.038	-0.040	13.480	-0.133	-0.133	0.000	0.000	0.000	0.000
151	C	151	ASN	0	0.027	0.013	17.288	-0.028	-0.028	0.000	0.000	0.000	0.000
152	C	152	ILE	0	-0.049	-0.027	20.627	0.018	0.018	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.869	-0.925	23.918	0.330	0.330	0.000	0.000	0.000	0.000
154	C	154	TYR	0	-0.014	-0.006	27.433	0.008	0.008	0.000	0.000	0.000	0.000
155	C	155	ASP	-1	-0.924	-0.966	28.236	0.418	0.418	0.000	0.000	0.000	0.000
156	C	156	CYS	0	-0.040	-0.033	25.669	0.020	0.020	0.000	0.000	0.000	0.000
157	C	157	VAL	0	0.001	0.002	19.803	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	158	SER	0	0.007	0.015	21.404	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	159	PHE	0	0.062	0.014	16.062	0.045	0.045	0.000	0.000	0.000	0.000
160	C	160	CYS	0	-0.025	0.005	16.235	-0.032	-0.032	0.000	0.000	0.000	0.000
161	C	161	TYR	0	0.010	0.019	6.413	-0.672	-0.672	0.000	0.000	0.000	0.000
162	C	162	MET	0	0.034	0.034	8.717	0.101	0.101	0.000	0.000	0.000	0.000
163	C	163	HIS	0	-0.025	-0.008	1.747	-17.560	-22.372	13.702	-4.463	-4.426	0.043
164	C	164	HIS	0	-0.001	-0.016	3.780	-1.246	-0.310	0.002	-0.261	-0.677	-0.001
165	C	165	MET	0	-0.032	-0.016	2.031	-22.529	-17.853	14.859	-6.868	-12.667	-0.024
166	C	166	GLU	-1	-0.762	-0.835	1.924	-23.350	-22.852	13.601	-4.307	-9.793	-0.011
167	C	167	LEU	0	-0.002	0.010	2.283	-10.108	-6.632	3.171	-2.218	-4.429	-0.019
168	C	168	PRO	0	0.052	0.014	2.964	-3.620	-1.697	0.904	-0.697	-2.130	0.009
169	C	169	THR	0	-0.020	-0.001	5.272	-0.248	-0.172	-0.001	-0.005	-0.070	0.000
170	C	170	GLY	0	0.024	0.033	6.248	0.203	0.203	0.000	0.000	0.000	0.000
171	C	171	VAL	0	-0.030	0.018	6.754	0.357	0.357	0.000	0.000	0.000	0.000
172	C	172	HIS	0	-0.032	-0.022	2.637	-0.791	1.327	0.876	-1.033	-1.961	0.011
173	C	173	ALA	0	0.036	0.012	5.711	-1.636	-1.636	0.000	0.000	0.000	0.000
174	C	174	GLY	0	0.034	0.002	6.230	0.524	0.524	0.000	0.000	0.000	0.000
175	C	175	THR	0	-0.023	-0.002	8.422	-0.300	-0.300	0.000	0.000	0.000	0.000
176	C	176	ASP	-1	-0.688	-0.816	10.940	0.629	0.629	0.000	0.000	0.000	0.000
177	C	177	LEU	0	-0.024	-0.026	13.055	0.008	0.008	0.000	0.000	0.000	0.000
178	C	178	GLU	-1	-0.898	-0.932	15.110	0.376	0.376	0.000	0.000	0.000	0.000
179	C	179	GLY	0	-0.012	0.008	11.568	-0.043	-0.043	0.000	0.000	0.000	0.000
180	C	180	ASN	0	-0.012	-0.004	11.147	-0.174	-0.174	0.000	0.000	0.000	0.000
181	C	181	PHE	0	0.046	0.011	4.745	-0.014	0.110	-0.001	-0.001	-0.122	0.000
182	C	182	TYR	0	-0.047	-0.013	10.679	-0.039	-0.039	0.000	0.000	0.000	0.000
183	C	183	GLY	0	0.050	0.016	10.282	-0.028	-0.028	0.000	0.000	0.000	0.000
184	C	184	PRO	0	-0.104	-0.045	9.876	-0.026	-0.026	0.000	0.000	0.000	0.000
185	C	185	PHE	0	0.006	0.000	5.209	-0.091	-0.091	0.000	0.000	0.000	0.000
186	C	186	VAL	0	-0.010	-0.012	5.278	0.459	0.459	0.000	0.000	0.000	0.000
187	C	187	ASP	-1	-0.651	-0.772	2.337	-3.111	-2.305	1.108	-0.430	-1.484	0.000
188	C	188	ARG	1	0.799	0.885	2.662	-0.164	0.819	2.032	-0.421	-2.594	-0.016
189	C	189	GLN	0	0.028	0.041	1.827	-20.849	-17.856	15.225	-7.019	-11.199	-0.026
190	C	190	THR	0	0.027	0.004	3.186	-2.078	-1.087	0.148	0.156	-1.295	0.002
191	C	191	ALA	0	-0.007	-0.013	2.438	-3.536	-2.594	1.633	-0.847	-1.728	-0.013
192	C	192	GLN	0	0.025	0.022	2.810	-0.940	0.930	0.444	-0.626	-1.688	-0.004
193	C	193	ALA	0	0.015	0.004	4.378	0.041	0.180	-0.001	-0.012	-0.126	0.000
194	C	194	ALA	0	0.017	0.015	7.169	0.045	0.045	0.000	0.000	0.000	0.000
195	C	195	GLY	0	0.007	0.010	9.621	-0.062	-0.062	0.000	0.000	0.000	0.000
196	C	196	THR	0	0.026	-0.007	13.179	0.027	0.027	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.783	-0.866	15.730	0.156	0.156	0.000	0.000	0.000	0.000
198	C	198	THR	0	0.015	0.009	17.267	-0.044	-0.044	0.000	0.000	0.000	0.000
199	C	199	THR	0	-0.005	0.003	20.673	0.048	0.048	0.000	0.000	0.000	0.000
200	C	200	ILE	0	-0.004	0.004	18.865	-0.019	-0.019	0.000	0.000	0.000	0.000
201	C	201	THR	0	0.014	-0.040	23.263	0.012	0.012	0.000	0.000	0.000	0.000
202	C	202	VAL	0	0.014	0.005	25.828	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	203	ASN	0	-0.001	-0.004	21.526	-0.016	-0.016	0.000	0.000	0.000	0.000
204	C	204	VAL	0	0.007	0.012	24.985	0.003	0.003	0.000	0.000	0.000	0.000
205	C	205	LEU	0	-0.005	-0.007	26.842	-0.008	-0.008	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.040	0.023	27.433	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	207	TRP	0	-0.023	-0.014	25.909	-0.008	-0.008	0.000	0.000	0.000	0.000
208	C	208	LEU	0	0.014	-0.001	28.240	-0.005	-0.005	0.000	0.000	0.000	0.000
209	C	209	TYR	0	0.031	-0.003	31.437	-0.011	-0.011	0.000	0.000	0.000	0.000
210	C	210	ALA	0	0.022	0.017	29.602	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	211	ALA	0	-0.027	-0.023	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.002	0.009	32.710	-0.008	-0.008	0.000	0.000	0.000	0.000
213	C	213	ILE	0	0.035	0.020	33.965	-0.005	-0.005	0.000	0.000	0.000	0.000
214	C	214	ASN	0	-0.080	-0.043	32.669	0.004	0.004	0.000	0.000	0.000	0.000
215	C	215	GLY	0	-0.014	0.004	35.554	-0.004	-0.004	0.000	0.000	0.000	0.000
216	C	216	ASP	-1	-0.810	-0.921	34.424	0.045	0.045	0.000	0.000	0.000	0.000
217	C	217	ARG	1	0.844	0.895	37.274	-0.070	-0.070	0.000	0.000	0.000	0.000
218	C	218	TRP	0	-0.056	-0.012	33.065	-0.012	-0.012	0.000	0.000	0.000	0.000
219	C	219	PHE	0	0.040	0.019	34.596	-0.009	-0.009	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.007	0.032	37.351	-0.004	-0.004	0.000	0.000	0.000	0.000
221	C	221	ASN	0	-0.027	-0.024	40.201	-0.010	-0.010	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.957	0.965	42.684	0.005	0.005	0.000	0.000	0.000	0.000
223	C	223	PHE	0	-0.021	0.004	42.719	0.002	0.002	0.000	0.000	0.000	0.000
224	C	224	THR	0	0.063	0.026	42.675	0.005	0.005	0.000	0.000	0.000	0.000
225	C	225	THR	0	-0.070	-0.058	39.445	-0.011	-0.011	0.000	0.000	0.000	0.000
226	C	226	THR	0	-0.005	-0.028	41.571	0.008	0.008	0.000	0.000	0.000	0.000
227	C	227	LEU	0	0.077	0.023	35.410	-0.005	-0.005	0.000	0.000	0.000	0.000
228	C	228	ASN	0	-0.011	0.000	37.026	-0.007	-0.007	0.000	0.000	0.000	0.000
229	C	229	ASP	-1	-0.755	-0.837	37.492	-0.028	-0.028	0.000	0.000	0.000	0.000
230	C	230	PHE	0	0.012	0.031	31.828	-0.007	-0.007	0.000	0.000	0.000	0.000
231	C	231	ASN	0	0.044	0.019	33.170	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	232	LEU	0	-0.010	-0.003	32.517	-0.010	-0.010	0.000	0.000	0.000	0.000
233	C	233	VAL	0	-0.022	-0.007	33.339	-0.013	-0.013	0.000	0.000	0.000	0.000
234	C	234	ALA	0	0.032	0.003	30.423	-0.011	-0.011	0.000	0.000	0.000	0.000
235	C	235	MET	0	0.027	0.010	28.249	-0.010	-0.010	0.000	0.000	0.000	0.000
236	C	236	LYS	1	0.938	0.988	28.022	0.101	0.101	0.000	0.000	0.000	0.000
237	C	237	TYR	0	-0.042	-0.020	28.485	-0.022	-0.022	0.000	0.000	0.000	0.000
238	C	238	ASN	0	-0.040	-0.015	20.890	0.005	0.005	0.000	0.000	0.000	0.000
239	C	239	TYR	0	0.004	-0.008	24.364	0.026	0.026	0.000	0.000	0.000	0.000
240	C	240	GLU	-1	-0.902	-0.949	22.622	0.082	0.082	0.000	0.000	0.000	0.000
241	C	241	PRO	0	-0.033	-0.005	26.329	0.008	0.008	0.000	0.000	0.000	0.000
242	C	242	LEU	0	0.008	0.007	29.369	0.013	0.013	0.000	0.000	0.000	0.000
243	C	243	THR	0	0.032	0.019	29.781	-0.018	-0.018	0.000	0.000	0.000	0.000
244	C	244	GLN	0	0.024	-0.012	32.545	0.003	0.003	0.000	0.000	0.000	0.000
245	C	245	ASP	-1	-0.833	-0.899	31.668	0.124	0.124	0.000	0.000	0.000	0.000
246	C	246	HIS	0	0.029	-0.009	26.955	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	247	VAL	0	-0.101	-0.046	31.807	0.005	0.005	0.000	0.000	0.000	0.000
248	C	248	ASP	-1	-0.888	-0.946	35.103	0.078	0.078	0.000	0.000	0.000	0.000
249	C	249	ILE	0	-0.041	-0.026	29.782	0.009	0.009	0.000	0.000	0.000	0.000
250	C	250	LEU	0	-0.030	-0.011	30.332	0.012	0.012	0.000	0.000	0.000	0.000
251	C	251	GLY	0	0.036	0.028	33.761	-0.005	-0.005	0.000	0.000	0.000	0.000
252	C	252	PRO	0	-0.010	-0.019	35.164	-0.006	-0.006	0.000	0.000	0.000	0.000
253	C	253	LEU	0	0.019	0.019	31.014	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	254	SER	0	-0.052	-0.023	35.676	-0.007	-0.007	0.000	0.000	0.000	0.000
255	C	255	ALA	0	0.017	0.005	38.478	-0.007	-0.007	0.000	0.000	0.000	0.000
256	C	256	GLN	0	-0.038	-0.025	37.130	0.001	0.001	0.000	0.000	0.000	0.000
257	C	257	THR	0	-0.077	-0.049	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	258	GLY	0	-0.015	-0.003	39.878	-0.006	-0.006	0.000	0.000	0.000	0.000
259	C	259	ILE	0	-0.064	-0.021	39.009	-0.008	-0.008	0.000	0.000	0.000	0.000
260	C	260	ALA	0	0.069	0.058	40.116	0.009	0.009	0.000	0.000	0.000	0.000
261	C	261	VAL	0	0.052	0.018	35.212	-0.004	-0.004	0.000	0.000	0.000	0.000
262	C	262	LEU	0	-0.024	-0.014	37.087	-0.003	-0.003	0.000	0.000	0.000	0.000
263	C	263	ASP	-1	-0.808	-0.910	39.610	0.027	0.027	0.000	0.000	0.000	0.000
264	C	264	MET	0	-0.005	0.025	34.277	-0.010	-0.010	0.000	0.000	0.000	0.000
265	C	265	CYS	0	-0.048	-0.034	35.070	-0.005	-0.005	0.000	0.000	0.000	0.000
266	C	266	ALA	0	-0.021	-0.017	36.136	-0.012	-0.012	0.000	0.000	0.000	0.000
267	C	267	SER	0	-0.011	-0.016	36.645	-0.006	-0.006	0.000	0.000	0.000	0.000
268	C	268	LEU	0	-0.030	0.000	30.029	-0.008	-0.008	0.000	0.000	0.000	0.000
269	C	269	LYS	1	0.853	0.931	33.685	0.023	0.023	0.000	0.000	0.000	0.000
270	C	270	GLU	-1	-0.828	-0.915	35.866	-0.051	-0.051	0.000	0.000	0.000	0.000
271	C	271	LEU	0	-0.058	-0.033	32.121	-0.010	-0.010	0.000	0.000	0.000	0.000
272	C	272	LEU	0	-0.065	-0.035	29.191	-0.011	-0.011	0.000	0.000	0.000	0.000
273	C	273	GLN	0	-0.083	-0.029	32.216	-0.016	-0.016	0.000	0.000	0.000	0.000
274	C	274	ASN	0	-0.095	-0.061	35.287	-0.015	-0.015	0.000	0.000	0.000	0.000
275	C	275	GLY	0	0.028	0.029	32.053	-0.010	-0.010	0.000	0.000	0.000	0.000
276	C	276	MET	0	-0.036	-0.028	28.552	0.008	0.008	0.000	0.000	0.000	0.000
277	C	277	ASN	0	-0.030	-0.005	32.955	0.012	0.012	0.000	0.000	0.000	0.000
278	C	278	GLY	0	0.024	0.014	33.465	0.003	0.003	0.000	0.000	0.000	0.000
279	C	279	ARG	1	0.883	0.956	34.090	0.020	0.020	0.000	0.000	0.000	0.000
280	C	280	THR	0	-0.007	-0.009	29.457	-0.002	-0.002	0.000	0.000	0.000	0.000
281	C	281	ILE	0	-0.001	0.010	29.619	0.002	0.002	0.000	0.000	0.000	0.000
282	C	282	LEU	0	0.000	0.001	28.284	0.005	0.005	0.000	0.000	0.000	0.000
283	C	283	GLY	0	-0.023	0.008	27.436	0.020	0.020	0.000	0.000	0.000	0.000
284	C	284	SER	0	-0.005	-0.008	24.398	-0.005	-0.005	0.000	0.000	0.000	0.000
285	C	285	ALA	0	0.004	-0.005	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
286	C	286	LEU	0	-0.019	-0.010	21.043	-0.028	-0.028	0.000	0.000	0.000	0.000
287	C	287	LEU	0	-0.008	-0.008	25.447	0.026	0.026	0.000	0.000	0.000	0.000
288	C	288	GLU	-1	-0.770	-0.856	21.008	0.225	0.225	0.000	0.000	0.000	0.000
289	C	289	ASP	-1	-0.743	-0.818	19.857	0.202	0.202	0.000	0.000	0.000	0.000
290	C	290	GLU	-1	-0.841	-0.923	15.509	0.648	0.648	0.000	0.000	0.000	0.000
291	C	291	PHE	0	-0.038	-0.018	19.802	0.075	0.075	0.000	0.000	0.000	0.000
292	C	292	THR	0	0.024	0.017	22.113	-0.054	-0.054	0.000	0.000	0.000	0.000
293	C	293	PRO	0	0.036	-0.011	24.621	-0.006	-0.006	0.000	0.000	0.000	0.000
294	C	294	PHE	0	0.016	0.012	25.321	-0.006	-0.006	0.000	0.000	0.000	0.000
295	C	295	ASP	-1	-0.736	-0.845	22.307	0.460	0.460	0.000	0.000	0.000	0.000
296	C	296	VAL	0	0.002	0.001	25.658	0.002	0.002	0.000	0.000	0.000	0.000
297	C	297	VAL	0	0.007	-0.002	28.471	-0.008	-0.008	0.000	0.000	0.000	0.000
298	C	298	ARG	1	0.937	0.981	23.031	-0.435	-0.435	0.000	0.000	0.000	0.000
299	C	299	GLN	0	-0.024	-0.001	25.324	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	300	CYS	0	-0.094	-0.052	29.203	-0.012	-0.012	0.000	0.000	0.000	0.000
301	C	301	SER	0	-0.055	-0.021	32.389	-0.023	-0.023	0.000	0.000	0.000	0.000
302	C	302	GLY	-1	-0.924	-0.940	32.947	0.262	0.262	0.000	0.000	0.000	0.000
304	C	502	HOH	0	-0.004	-0.005	7.833	-0.019	-0.019	0.000	0.000	0.000	0.000
305	C	503	HOH	0	-0.028	-0.036	25.642	-0.017	-0.017	0.000	0.000	0.000	0.000
306	C	507	HOH	0	-0.037	-0.032	7.198	0.084	0.084	0.000	0.000	0.000	0.000
307	C	508	HOH	0	0.014	-0.009	7.051	-0.094	-0.094	0.000	0.000	0.000	0.000
308	C	509	HOH	0	-0.023	-0.024	20.311	0.013	0.013	0.000	0.000	0.000	0.000
309	C	510	HOH	0	-0.063	-0.050	4.556	0.452	0.475	-0.001	-0.001	-0.021	0.000
310	C	511	HOH	0	-0.054	-0.035	24.349	0.002	0.002	0.000	0.000	0.000	0.000
311	C	514	HOH	0	-0.021	-0.034	11.724	-0.035	-0.035	0.000	0.000	0.000	0.000
312	C	516	HOH	0	0.010	-0.003	21.903	0.008	0.008	0.000	0.000	0.000	0.000
313	C	517	HOH	0	-0.030	-0.031	4.784	0.384	0.422	-0.001	-0.001	-0.037	0.000
314	C	518	HOH	0	-0.010	-0.002	13.527	0.125	0.125	0.000	0.000	0.000	0.000
315	C	520	HOH	0	-0.012	-0.020	25.293	0.002	0.002	0.000	0.000	0.000	0.000
316	C	521	HOH	0	-0.006	-0.009	11.269	-0.026	-0.026	0.000	0.000	0.000	0.000
317	C	522	HOH	0	-0.015	-0.038	23.962	0.017	0.017	0.000	0.000	0.000	0.000
318	C	524	HOH	0	0.022	0.011	10.354	-0.062	-0.062	0.000	0.000	0.000	0.000
319	C	526	HOH	0	0.006	0.007	20.934	-0.025	-0.025	0.000	0.000	0.000	0.000
320	C	527	HOH	0	-0.022	-0.032	9.736	0.136	0.136	0.000	0.000	0.000	0.000
321	C	528	HOH	0	0.014	0.004	14.892	-0.052	-0.052	0.000	0.000	0.000	0.000
322	C	530	HOH	0	-0.017	-0.033	9.684	0.014	0.014	0.000	0.000	0.000	0.000
323	C	531	HOH	0	-0.053	-0.043	5.164	-0.035	-0.035	0.000	0.000	0.000	0.000
324	C	533	HOH	0	0.012	-0.001	2.669	-0.072	1.039	0.348	-0.704	-0.755	-0.006
325	C	534	HOH	0	0.007	-0.006	31.241	0.006	0.006	0.000	0.000	0.000	0.000
326	C	535	HOH	0	-0.009	-0.007	18.146	0.006	0.006	0.000	0.000	0.000	0.000
327	C	537	HOH	0	-0.001	-0.008	13.309	0.007	0.007	0.000	0.000	0.000	0.000
328	C	538	HOH	0	0.002	-0.010	7.910	0.060	0.060	0.000	0.000	0.000	0.000
329	C	539	HOH	0	-0.057	-0.041	10.218	-0.103	-0.103	0.000	0.000	0.000	0.000
330	C	541	HOH	0	-0.035	-0.023	38.709	-0.004	-0.004	0.000	0.000	0.000	0.000
331	C	542	HOH	0	0.035	0.019	2.561	-5.205	-3.049	1.657	-1.549	-2.264	0.001
332	C	545	HOH	0	-0.027	-0.023	25.089	0.008	0.008	0.000	0.000	0.000	0.000
333	C	547	HOH	0	0.011	-0.004	14.789	0.033	0.033	0.000	0.000	0.000	0.000
334	C	549	HOH	0	-0.027	-0.025	19.731	0.011	0.011	0.000	0.000	0.000	0.000
335	C	550	HOH	0	-0.046	-0.039	20.141	0.018	0.018	0.000	0.000	0.000	0.000
336	C	554	HOH	0	-0.045	-0.049	18.655	0.037	0.037	0.000	0.000	0.000	0.000
337	C	555	HOH	0	-0.049	-0.036	26.664	-0.008	-0.008	0.000	0.000	0.000	0.000
338	C	557	HOH	0	-0.021	-0.018	5.403	-0.197	-0.197	0.000	0.000	0.000	0.000
339	C	558	HOH	0	0.016	0.019	13.082	0.042	0.042	0.000	0.000	0.000	0.000
340	C	560	HOH	0	-0.018	-0.019	13.874	-0.014	-0.014	0.000	0.000	0.000	0.000
341	C	561	HOH	0	0.017	0.004	9.672	-0.058	-0.058	0.000	0.000	0.000	0.000
342	C	565	HOH	0	-0.015	-0.019	10.305	0.041	0.041	0.000	0.000	0.000	0.000
343	C	566	HOH	0	0.021	0.014	9.874	-0.045	-0.045	0.000	0.000	0.000	0.000
344	C	569	HOH	0	-0.038	-0.044	9.934	0.018	0.018	0.000	0.000	0.000	0.000
345	C	570	HOH	0	-0.056	-0.049	17.137	-0.016	-0.016	0.000	0.000	0.000	0.000
346	C	573	HOH	0	-0.025	-0.026	17.653	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #303(C:401:UCS )