FMO DATABASE

FMODB ID: 3NRKL

Calculation Name: 6XMK-B-Xray162

Preferred Name:

Target Type:

Ligand Name: (1s,2s)-2-[(n-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-l-leucyl)amino]-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: QYS

PDB ID: 6XMK

Chain ID: B

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-10-05

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	329
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4421932.770614
FMO2-HF: Nuclear repulsion	4297950.679034
FMO2-HF: Total energy	-123982.09158
FMO2-MP2: Total energy	-124330.895034

3D Structure

Snapshot

Ligand structure

QYS

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.
-147.1725	-115.9678	77.7674	-35.6822	-73.2899	0.0811

Interactive mode: IFIE and PIEDA for fragment #303(B:401:QYS )

Summations of interaction energy for fragment #303(B:401:QYS )

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.
-147.572	-116.31	77.769	-35.695	-73.337	-0.081

Interaction energy analysis for fragmet #303(B:401:QYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.117 / q_NPA : -0.119

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	SER	1	0.840	0.901	28.733	-0.251	-0.251	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.092	0.053	29.773	-0.011	-0.011	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.023	0.030	26.409	0.006	0.006	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.926	0.955	23.383	-0.431	-0.431	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.894	0.931	16.658	-0.800	-0.800	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.036	-0.013	20.833	0.004	0.004	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.038	0.029	17.795	0.012	0.012	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.008	-0.007	19.541	-0.105	-0.105	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.001	-0.007	20.225	0.069	0.069	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.032	-0.007	18.198	-0.017	-0.017	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.036	0.035	19.525	0.020	0.020	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.913	0.947	21.432	-0.375	-0.375	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.026	0.025	15.621	-0.046	-0.046	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.840	-0.905	16.740	0.772	0.772	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.100	-0.033	17.661	-0.019	-0.019	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.026	-0.011	17.531	-0.086	-0.086	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.031	0.023	10.953	-0.034	-0.034	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.030	-0.015	12.968	-0.077	-0.077	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.005	-0.002	10.139	0.230	0.230	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.007	-0.011	9.413	-0.090	-0.090	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.009	0.004	8.892	-0.078	-0.078	0.000	0.000	0.000	0.000
22	B	22	CYS	-1	-0.727	-0.775	10.209	-0.939	-0.939	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.001	0.003	11.166	-0.084	-0.084	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.020	-0.004	10.967	0.093	0.093	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.028	0.008	5.875	0.298	0.298	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.020	-0.028	6.613	-0.066	-0.066	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.040	-0.012	3.701	-0.298	0.047	0.001	-0.054	-0.292	0.000
28	B	28	ASN	0	-0.038	-0.031	5.466	-0.696	-0.696	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.026	0.005	8.035	-0.408	-0.408	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.010	0.001	11.092	0.192	0.192	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.018	-0.014	14.283	-0.122	-0.122	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.014	0.004	17.506	0.063	0.063	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.742	-0.834	20.583	0.048	0.048	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.846	-0.900	22.626	-0.038	-0.038	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.002	-0.002	18.263	-0.055	-0.055	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.008	-0.007	13.786	0.075	0.075	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.039	-0.031	14.090	-0.151	-0.151	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.017	0.003	9.169	0.287	0.287	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.031	0.017	5.489	0.108	0.108	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.834	0.899	6.582	1.944	1.944	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.036	-0.032	2.388	-8.897	-3.911	3.033	-2.410	-5.610	-0.025
42	B	42	VAL	0	0.000	-0.003	4.448	-0.288	-0.120	-0.001	-0.012	-0.155	0.000
43	B	43	ILE	0	-0.056	-0.035	7.215	0.460	0.460	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.096	-0.024	4.081	0.175	0.311	0.000	-0.016	-0.121	0.000
45	B	45	THR	0	0.005	-0.019	6.640	0.099	0.099	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.016	-0.038	6.225	-0.335	-0.335	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.904	-0.942	7.363	-1.076	-1.076	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.865	-0.899	7.218	-1.348	-1.348	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.017	0.008	2.732	-1.139	-0.404	0.142	-0.143	-0.734	0.001
50	B	50	LEU	0	0.003	0.005	3.926	-1.140	-0.829	0.005	-0.073	-0.243	0.000
51	B	51	ASN	0	-0.075	-0.066	6.563	-0.022	-0.022	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.047	0.057	4.099	0.222	0.365	0.000	-0.018	-0.125	0.000
53	B	53	ASN	0	0.004	-0.001	7.007	0.078	0.078	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.066	-0.010	3.397	-0.391	0.046	0.011	-0.096	-0.352	0.000
55	B	55	GLU	-1	-0.880	-0.948	9.801	-1.044	-1.044	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.868	-0.913	13.338	-0.616	-0.616	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.004	-0.012	8.378	0.059	0.059	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.025	-0.019	12.389	0.066	0.066	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.029	-0.005	13.840	0.096	0.096	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.774	0.873	15.455	0.703	0.703	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.778	0.856	11.938	0.978	0.978	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.021	0.004	16.477	0.065	0.065	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.029	0.017	18.393	-0.057	-0.057	0.000	0.000	0.000	0.000
64	B	64	HIS	0	-0.020	-0.017	19.634	0.008	0.008	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.021	-0.009	16.271	0.013	0.013	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.057	0.038	12.485	-0.026	-0.026	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.018	0.005	14.388	0.080	0.080	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.009	0.011	13.609	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.032	-0.024	13.902	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.082	0.051	14.925	0.078	0.078	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.026	0.024	16.195	-0.034	-0.034	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.001	-0.017	16.676	0.015	0.015	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.020	-0.001	19.126	-0.043	-0.043	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.029	-0.022	18.924	0.028	0.028	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.023	0.019	17.919	0.005	0.005	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.845	0.930	19.523	0.142	0.142	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.001	0.004	17.450	0.010	0.010	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.041	-0.041	20.822	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.006	-0.009	21.637	0.008	0.008	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.029	-0.016	16.238	-0.026	-0.026	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.018	0.002	16.844	0.030	0.030	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.022	0.033	11.390	-0.140	-0.140	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.015	0.001	13.501	0.106	0.106	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.043	-0.017	12.155	-0.055	-0.055	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.037	-0.025	6.724	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.009	0.006	7.916	-0.426	-0.426	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.019	-0.010	10.511	0.091	0.091	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.898	0.939	12.377	0.433	0.433	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.001	-0.006	14.017	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.840	0.916	17.623	0.170	0.170	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.002	-0.014	18.829	-0.024	-0.024	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.831	-0.891	21.880	-0.020	-0.020	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.029	-0.016	23.540	0.018	0.018	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.009	-0.001	23.428	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.019	-0.019	20.157	0.003	0.003	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.012	0.004	23.448	0.007	0.007	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.898	0.962	22.089	-0.372	-0.372	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.015	0.022	22.803	0.047	0.047	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.037	-0.009	22.069	-0.019	-0.019	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.914	0.950	25.040	-0.224	-0.224	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.047	-0.045	21.715	0.049	0.049	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.883	0.946	22.875	-0.313	-0.313	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.018	0.016	18.561	0.078	0.078	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.000	-0.007	19.710	-0.042	-0.042	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.833	0.892	14.191	0.132	0.132	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.046	-0.017	15.596	-0.025	-0.025	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.012	-0.005	19.299	-0.029	-0.029	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.008	0.000	18.274	0.076	0.076	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.005	-0.008	18.620	-0.053	-0.053	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.063	-0.029	19.364	-0.035	-0.035	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.033	-0.035	17.350	0.097	0.097	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.005	0.012	11.623	-0.080	-0.080	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.013	0.012	15.455	0.064	0.064	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.022	0.017	9.155	-0.041	-0.041	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.006	0.008	12.523	-0.158	-0.158	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.049	0.042	9.031	0.248	0.248	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.043	-0.009	8.760	-0.842	-0.842	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.058	0.031	5.545	1.412	1.412	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.006	-0.001	7.637	-0.284	-0.284	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.042	0.026	9.370	-0.256	-0.256	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.069	-0.025	11.396	-0.194	-0.194	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.003	-0.025	12.061	0.291	0.291	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.059	-0.029	11.340	-0.085	-0.085	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.025	0.001	13.438	-0.220	-0.220	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.025	-0.008	13.499	0.229	0.229	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.000	-0.001	8.184	-0.137	-0.137	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.039	0.029	14.309	0.195	0.195	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.042	-0.010	11.242	0.210	0.210	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.052	0.018	13.841	-0.142	-0.142	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.029	0.012	12.783	0.134	0.134	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.724	0.825	13.910	-0.604	-0.604	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.042	0.015	16.096	-0.009	-0.009	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.053	-0.003	12.977	0.061	0.061	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.019	-0.026	13.768	-0.097	-0.097	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.002	0.003	10.094	0.020	0.020	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.011	0.004	8.090	-0.181	-0.181	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.896	0.952	8.773	-0.265	-0.265	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.031	0.019	7.086	-0.334	-0.334	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.048	-0.023	6.795	-0.891	-0.891	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.014	-0.017	2.800	-3.135	-1.458	0.857	-0.864	-1.670	0.009
141	B	141	LEU	0	0.063	0.041	2.749	-7.240	-5.231	0.554	-0.849	-1.714	-0.004
142	B	142	ASN	0	0.030	0.002	2.182	-0.294	3.927	2.283	-2.329	-4.175	-0.004
143	B	143	GLY	0	0.041	0.018	2.475	-2.376	-1.865	0.839	0.180	-1.530	0.009
144	B	144	SER	0	-0.010	-0.004	2.752	-0.697	1.202	0.465	-0.647	-1.717	-0.001
146	B	146	GLY	0	0.054	0.005	3.608	-2.359	-0.558	-0.007	-0.774	-1.020	0.000
147	B	147	SER	0	-0.062	-0.029	6.615	-0.531	-0.531	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.001	-0.009	8.687	-0.075	-0.075	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.039	-0.030	11.524	0.233	0.233	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.034	-0.040	13.503	-0.261	-0.261	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.016	-0.005	17.277	0.075	0.075	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.022	-0.001	20.575	-0.032	-0.032	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.811	-0.911	23.753	0.341	0.341	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.030	-0.007	27.172	-0.023	-0.023	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.830	-0.918	28.509	0.252	0.252	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.020	0.008	25.228	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.001	0.002	20.043	0.026	0.026	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.019	-0.011	21.425	-0.073	-0.073	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.046	0.013	16.185	0.089	0.089	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.009	0.020	15.303	-0.109	-0.109	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.021	0.011	6.541	-0.830	-0.830	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.023	0.034	8.659	-0.037	-0.037	0.000	0.000	0.000	0.000
163	B	163	HIS	0	-0.006	-0.007	1.753	-19.783	-24.118	12.724	-4.273	-4.117	0.045
164	B	164	HIS	0	0.012	0.005	3.544	-3.313	-2.236	0.011	-0.387	-0.701	-0.001
165	B	165	MET	0	0.002	-0.004	1.966	-25.718	-20.614	12.409	-6.676	-10.837	-0.027
166	B	166	GLU	-1	-0.862	-0.908	1.869	-29.542	-27.685	16.971	-6.645	-12.183	-0.021
167	B	167	LEU	0	0.007	0.003	2.546	-11.985	-8.187	1.858	-1.997	-3.659	-0.024
168	B	168	PRO	0	0.018	-0.004	2.191	-3.932	-1.701	2.831	-1.707	-3.355	0.004
169	B	169	THR	0	-0.060	-0.033	3.103	1.521	0.306	0.088	1.402	-0.274	0.000
170	B	170	GLY	0	0.022	0.018	5.236	0.528	0.528	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.058	-0.013	6.317	0.728	0.728	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.026	-0.030	2.874	-0.387	1.618	0.430	-0.807	-1.628	0.007
173	B	173	ALA	0	0.044	0.013	5.899	-1.663	-1.663	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.029	0.001	6.453	0.656	0.656	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.026	0.002	7.989	-0.293	-0.293	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.742	-0.857	10.517	0.215	0.215	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.014	-0.020	12.651	-0.134	-0.134	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.913	-0.940	14.768	-0.221	-0.221	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.008	0.008	10.973	-0.102	-0.102	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.017	-0.021	10.709	-0.277	-0.277	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.065	0.021	4.477	0.011	0.124	-0.001	-0.008	-0.104	0.000
182	B	182	TYR	0	-0.063	-0.017	10.633	0.010	0.010	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.058	0.019	11.325	0.006	0.006	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.059	-0.027	12.334	-0.061	-0.061	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.033	-0.005	7.139	-0.085	-0.085	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.011	-0.002	6.321	0.127	0.127	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.679	-0.802	2.368	-3.306	-3.644	1.900	-0.050	-1.512	0.005
188	B	188	ARG	1	0.919	0.976	2.609	1.895	1.187	2.139	0.951	-2.382	-0.011
189	B	189	GLN	0	0.062	0.055	1.744	-16.591	-18.661	16.283	-5.681	-8.532	-0.040
190	B	190	THR	0	-0.020	-0.028	3.476	1.271	2.386	0.048	-0.089	-1.075	-0.001
191	B	191	ALA	0	-0.014	-0.001	2.571	-5.686	-2.777	1.845	-1.816	-2.937	-0.003
192	B	192	GLN	0	-0.012	-0.018	3.364	0.514	0.796	0.051	0.203	-0.536	0.001
193	B	193	ALA	0	0.023	0.005	5.585	-0.193	-0.193	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.027	0.018	8.186	-0.040	-0.040	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.005	0.007	10.217	0.051	0.051	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.002	-0.015	13.601	0.018	0.018	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.837	-0.916	14.841	0.325	0.325	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.019	-0.038	16.555	-0.016	-0.016	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.027	-0.011	20.215	0.047	0.047	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.030	-0.010	18.524	-0.026	-0.026	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.003	-0.035	23.076	0.012	0.012	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.026	0.012	24.962	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.013	-0.001	21.359	-0.029	-0.029	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.002	0.021	25.507	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.004	-0.011	27.522	-0.011	-0.011	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.027	0.019	27.472	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.001	0.001	27.027	0.004	0.004	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.006	-0.002	29.398	-0.010	-0.010	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.005	-0.024	32.670	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.019	0.012	30.738	-0.007	-0.007	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.004	-0.001	32.857	-0.005	-0.005	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.004	0.009	34.746	-0.010	-0.010	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.018	0.012	34.477	-0.010	-0.010	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.094	-0.052	34.184	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.041	-0.014	37.741	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.891	-0.945	36.557	0.141	0.141	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.959	0.949	38.063	-0.110	-0.110	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.056	-0.041	36.595	-0.011	-0.011	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.022	0.008	36.203	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.027	0.032	39.025	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.027	-0.023	41.435	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.829	0.900	43.867	-0.082	-0.082	0.000	0.000	0.000	0.000
223	B	223	PHE	0	0.000	0.006	44.420	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.049	-0.003	42.324	0.004	0.004	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.055	-0.026	38.179	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.007	-0.010	40.048	0.002	0.002	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.100	0.037	33.875	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.011	0.009	35.225	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.841	-0.900	35.317	0.043	0.043	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.035	-0.023	31.107	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.058	0.027	31.346	0.013	0.013	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.002	0.001	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.049	-0.025	31.725	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.050	0.027	29.251	0.001	0.001	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.019	0.006	26.683	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.839	0.926	26.687	-0.044	-0.044	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.009	-0.005	27.757	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.031	-0.006	22.283	0.003	0.003	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.014	-0.005	23.383	0.026	0.026	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.831	-0.882	22.256	0.097	0.097	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.066	-0.002	25.095	0.005	0.005	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.006	-0.004	27.606	0.013	0.013	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.003	-0.007	27.111	-0.019	-0.019	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.006	-0.025	30.222	0.002	0.002	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.730	-0.827	28.031	0.115	0.115	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.021	0.007	24.731	0.003	0.003	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.006	-0.005	29.444	0.009	0.009	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.832	-0.905	32.479	0.107	0.107	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.044	-0.015	26.536	0.006	0.006	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.010	0.007	30.025	0.015	0.015	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.022	0.024	32.459	-0.006	-0.006	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.034	-0.026	33.207	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.051	0.032	30.753	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.068	-0.037	35.191	-0.011	-0.011	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.004	-0.014	37.789	-0.008	-0.008	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.040	-0.012	36.056	0.001	0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.036	-0.034	37.764	-0.006	-0.006	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.025	0.029	40.479	-0.007	-0.007	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.028	0.001	39.417	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.062	0.050	39.272	0.008	0.008	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.069	0.025	34.510	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.005	-0.009	36.840	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.753	-0.836	38.838	0.080	0.080	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.008	0.015	34.719	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.075	-0.033	34.927	0.003	0.003	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.001	0.002	36.088	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.011	0.004	37.717	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.010	-0.005	30.509	0.001	0.001	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.900	0.942	34.689	-0.069	-0.069	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.864	-0.919	35.841	0.077	0.077	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.010	-0.003	34.262	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.064	-0.016	29.892	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.073	-0.032	33.237	-0.004	-0.004	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.018	-0.009	35.831	-0.007	-0.007	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.019	0.017	34.494	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.030	-0.020	32.492	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.070	-0.041	36.213	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.005	0.004	36.989	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.893	0.967	37.750	-0.104	-0.104	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.030	-0.023	33.835	0.002	0.002	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.013	0.015	32.638	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.000	0.008	30.825	0.011	0.011	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.039	-0.020	31.603	0.014	0.014	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.008	0.004	27.799	-0.009	-0.009	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.049	0.021	30.695	-0.005	-0.005	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.039	-0.020	25.654	-0.008	-0.008	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.005	-0.005	27.799	0.010	0.010	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.856	-0.924	21.793	0.417	0.417	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.735	-0.822	20.637	0.345	0.345	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.817	-0.893	16.459	0.811	0.811	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.033	-0.009	20.485	0.065	0.065	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.019	-0.023	21.734	-0.054	-0.054	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.039	-0.002	24.446	-0.005	-0.005	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.006	0.013	24.506	-0.010	-0.010	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.820	-0.878	22.446	0.544	0.544	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.004	-0.001	25.550	-0.007	-0.007	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.038	0.019	28.646	-0.013	-0.013	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.902	0.955	22.316	-0.525	-0.525	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.029	-0.026	24.899	-0.005	-0.005	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.099	-0.038	29.761	-0.014	-0.014	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.067	-0.050	33.002	-0.015	-0.015	0.000	0.000	0.000	0.000
302	B	302	GLY	-1	-0.959	-0.942	32.050	0.244	0.244	0.000	0.000	0.000	0.000
304	B	508	HOH	0	-0.045	-0.052	26.676	-0.005	-0.005	0.000	0.000	0.000	0.000
305	B	512	HOH	0	-0.026	-0.032	24.111	0.003	0.003	0.000	0.000	0.000	0.000
306	B	514	HOH	0	-0.028	-0.034	43.671	0.003	0.003	0.000	0.000	0.000	0.000
307	B	529	HOH	0	-0.051	-0.049	21.784	0.002	0.002	0.000	0.000	0.000	0.000
308	B	531	HOH	0	-0.014	-0.026	11.626	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	536	HOH	0	-0.060	-0.037	43.819	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	540	HOH	0	0.001	-0.009	40.967	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	546	HOH	0	-0.057	-0.039	28.001	-0.003	-0.003	0.000	0.000	0.000	0.000
312	B	550	HOH	0	-0.040	-0.034	20.406	0.010	0.010	0.000	0.000	0.000	0.000
313	B	561	HOH	0	-0.009	-0.023	31.602	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	564	HOH	0	-0.019	-0.027	10.321	0.126	0.126	0.000	0.000	0.000	0.000
315	B	570	HOH	0	-0.022	-0.029	26.078	-0.005	-0.005	0.000	0.000	0.000	0.000
316	B	572	HOH	0	-0.008	-0.004	21.703	-0.017	-0.017	0.000	0.000	0.000	0.000
317	B	574	HOH	0	0.001	-0.016	11.828	0.052	0.052	0.000	0.000	0.000	0.000
318	B	581	HOH	0	-0.001	-0.004	18.124	0.006	0.006	0.000	0.000	0.000	0.000
319	B	582	HOH	0	-0.037	-0.039	27.640	0.003	0.003	0.000	0.000	0.000	0.000
320	B	591	HOH	0	-0.024	-0.033	4.499	-0.505	-0.447	0.000	-0.010	-0.047	0.000
321	B	592	HOH	0	-0.044	-0.032	14.216	-0.020	-0.020	0.000	0.000	0.000	0.000
322	B	599	HOH	0	-0.020	-0.038	24.838	0.016	0.016	0.000	0.000	0.000	0.000
323	B	600	HOH	0	-0.025	-0.033	17.355	-0.029	-0.029	0.000	0.000	0.000	0.000
324	B	606	HOH	0	-0.027	-0.027	22.975	-0.014	-0.014	0.000	0.000	0.000	0.000
325	B	607	HOH	0	-0.019	-0.019	22.749	-0.011	-0.011	0.000	0.000	0.000	0.000
326	B	622	HOH	0	0.034	0.018	22.291	0.010	0.010	0.000	0.000	0.000	0.000
327	B	624	HOH	0	0.033	0.012	24.889	-0.013	-0.013	0.000	0.000	0.000	0.000
328	B	627	HOH	0	-0.027	-0.030	28.794	-0.006	-0.006	0.000	0.000	0.000	0.000
329	B	629	HOH	0	-0.002	-0.007	26.165	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #303(B:401:QYS )