FMO DATABASE

FMODB ID: R17Z8

Calculation Name: 7C8U-A-Xray198

Preferred Name:

Target Type:

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

ligand 3-letter code: K36

PDB ID: 7C8U

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2021-03-01

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	344
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4444881.358993
FMO2-HF: Nuclear repulsion	4320335.645207
FMO2-HF: Total energy	-124545.713787
FMO2-MP2: Total energy	-124896.158135

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 1-142,144-300 : frag 301)

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.
-136.1253	-107.0570	67.2959	-32.0646	-64.2996	0.0266

Interactive mode: IFIE and PIEDA for fragment #301(A:401:K36 )

Summations of interaction energy for fragment #301(A:401:K36 )

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.
-136.517	-107.45	67.297	-32.068	-64.3	-0.027

Interaction energy analysis for fragmet #301(A:401:K36 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.081

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	3	PHE	1	0.870	0.932	26.254	-0.424	-0.424	0.000	0.000	0.000	0.000
2	A	4	ARG	1	1.017	1.009	23.449	-0.555	-0.555	0.000	0.000	0.000	0.000
3	A	5	LYS	1	0.881	0.932	17.730	-0.894	-0.894	0.000	0.000	0.000	0.000
4	A	6	MET	0	-0.031	-0.008	20.663	0.058	0.058	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.019	0.024	17.789	0.017	0.017	0.000	0.000	0.000	0.000
6	A	8	PHE	0	-0.015	-0.021	19.630	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.008	-0.007	20.321	0.083	0.083	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.009	-0.024	18.212	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.029	0.027	19.767	0.023	0.023	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.858	0.908	21.376	-0.555	-0.555	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.031	0.021	15.870	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.836	-0.905	16.803	1.118	1.118	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.081	-0.032	17.170	0.011	0.011	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.001	0.004	17.089	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.072	0.020	10.927	-0.053	-0.053	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.001	0.002	12.630	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.023	-0.014	9.743	0.080	0.080	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.000	-0.007	9.051	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.027	0.028	8.438	0.048	0.048	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.041	0.000	10.140	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.001	0.010	10.969	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.018	-0.019	9.933	0.064	0.064	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.024	-0.004	5.436	0.510	0.510	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.015	-0.005	6.305	-0.272	-0.272	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.085	-0.039	3.226	-0.419	0.155	0.012	-0.141	-0.445	-0.001
26	A	28	ASN	0	-0.039	-0.025	5.069	-0.751	-0.679	-0.001	-0.005	-0.066	0.000
27	A	29	GLY	0	0.024	0.006	7.681	-0.438	-0.438	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.010	-0.011	10.709	0.221	0.221	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.020	-0.029	13.913	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.007	-0.001	17.066	0.066	0.066	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.783	-0.886	20.159	0.253	0.253	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.843	-0.900	22.221	0.167	0.167	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.005	-0.005	18.134	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.005	0.000	13.290	0.088	0.088	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.000	0.007	13.851	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.004	-0.003	8.636	0.335	0.335	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.032	0.015	5.348	0.011	0.011	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.827	0.899	6.332	1.833	1.833	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.033	-0.029	2.608	-8.077	-3.383	2.602	-2.228	-5.068	-0.020
40	A	42	VAL	0	0.011	0.001	4.507	-0.027	0.168	-0.001	-0.018	-0.176	0.000
41	A	43	ILE	0	-0.043	-0.023	7.320	0.539	0.539	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.055	-0.012	4.203	0.131	0.279	0.000	-0.015	-0.133	0.000
43	A	45	THR	0	0.024	-0.008	6.439	0.293	0.293	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.039	-0.013	6.170	-0.247	-0.247	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.955	-0.966	6.546	-1.496	-1.496	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.761	-0.854	6.533	-1.333	-1.333	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.056	-0.025	2.323	-2.518	-1.676	3.165	-0.596	-3.412	0.000
48	A	50	LEU	0	0.009	0.028	3.701	-1.210	-0.909	0.006	-0.031	-0.276	-0.001
49	A	51	ASN	0	-0.048	-0.034	6.587	0.066	0.066	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.010	0.033	4.033	0.209	0.317	-0.001	-0.012	-0.095	0.000
51	A	53	ASN	0	0.009	0.016	7.300	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.050	-0.024	3.304	-0.426	0.092	0.026	-0.139	-0.405	0.000
53	A	55	GLU	-1	-0.883	-0.923	9.863	-0.513	-0.513	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.831	-0.913	13.434	-0.649	-0.649	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.090	-0.060	8.203	0.089	0.089	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.035	-0.025	12.096	0.071	0.071	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.038	0.030	13.346	0.097	0.097	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.865	0.948	12.281	0.763	0.763	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.800	0.924	11.122	0.753	0.753	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.042	0.016	16.497	0.018	0.018	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.044	0.023	18.549	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.052	0.036	18.729	0.015	0.015	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.053	-0.026	16.479	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.006	-0.011	12.132	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.010	-0.004	13.997	0.038	0.038	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.033	0.014	13.209	0.056	0.056	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.044	-0.025	13.969	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.054	0.026	14.571	0.116	0.116	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.025	0.007	16.320	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.021	-0.010	17.755	0.035	0.035	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.039	0.004	20.208	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.022	0.004	19.090	0.044	0.044	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.032	0.015	17.716	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.907	0.960	19.294	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.026	0.022	17.226	0.009	0.009	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.061	-0.045	20.615	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.002	-0.002	21.735	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	80	HIS	0	0.007	0.018	16.294	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.002	0.018	16.722	0.008	0.008	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.008	0.026	11.072	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	83	GLN	0	0.061	0.048	13.767	0.083	0.083	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.030	-0.024	12.452	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	85	CYS	0	-0.025	-0.014	7.223	-0.126	-0.126	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.011	0.001	8.243	-0.427	-0.427	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.023	-0.016	10.696	0.034	0.034	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.866	0.933	12.340	0.151	0.151	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.001	-0.012	13.395	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.855	0.931	17.368	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.001	-0.008	18.661	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.870	-0.931	21.646	0.181	0.181	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.069	-0.036	23.317	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.026	-0.005	22.926	0.016	0.016	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.044	-0.030	19.858	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.019	0.012	22.901	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.902	0.953	21.286	-0.655	-0.655	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.025	0.017	22.495	0.065	0.065	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.053	-0.011	21.903	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.913	0.936	24.707	-0.368	-0.368	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.083	-0.063	21.858	0.066	0.066	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.955	0.973	23.113	-0.460	-0.460	0.000	0.000	0.000	0.000
101	A	103	PHE	0	0.004	0.002	18.693	0.090	0.090	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.002	-0.004	19.951	-0.062	-0.062	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.808	0.884	14.049	-0.173	-0.173	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.014	0.002	16.019	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.036	0.022	19.391	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.017	0.009	18.844	0.093	0.093	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.028	0.004	19.022	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	110	GLN	0	0.027	0.025	20.226	0.013	0.013	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.030	-0.028	17.825	0.105	0.105	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.009	0.000	11.938	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.016	0.019	15.840	0.052	0.052	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.025	0.016	9.153	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.004	0.008	12.580	-0.160	-0.160	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.057	0.046	8.938	0.239	0.239	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.040	-0.005	8.938	-0.968	-0.968	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.052	0.028	5.480	1.850	1.850	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.011	-0.010	7.281	-0.654	-0.654	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.040	0.016	8.911	-0.348	-0.348	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.016	0.006	10.904	-0.297	-0.297	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.009	-0.033	11.929	0.383	0.383	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.059	-0.017	11.596	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.053	0.028	13.630	-0.284	-0.284	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.037	-0.013	13.338	0.329	0.329	0.000	0.000	0.000	0.000
124	A	126	TYR	0	0.006	0.005	7.929	-0.275	-0.275	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.023	0.013	14.509	0.240	0.240	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.014	0.002	12.590	0.129	0.129	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.017	0.005	14.815	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.014	0.024	13.231	0.246	0.246	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.743	0.839	13.813	-0.900	-0.900	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.036	0.019	16.381	0.015	0.015	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.028	0.018	14.559	0.118	0.118	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.004	-0.014	14.028	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.003	0.000	10.729	0.094	0.094	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.007	0.001	8.189	-0.236	-0.236	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.894	0.939	8.948	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.025	0.017	7.814	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.053	-0.024	6.809	-0.727	-0.727	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.023	-0.026	2.616	-2.636	-1.250	1.407	-0.908	-1.885	0.011
139	A	141	LEU	0	0.084	0.053	2.579	-5.949	-4.092	1.296	-1.016	-2.138	-0.007
140	A	142	ASN	0	0.047	0.024	2.295	-0.521	4.022	2.498	-3.139	-3.902	0.001
141	A	143	GLY	0	0.022	-0.003	2.098	-5.630	-7.356	4.318	-0.120	-2.473	0.019
142	A	144	SER	0	-0.013	-0.011	2.960	-2.382	-0.940	0.145	-0.307	-1.280	0.002
144	A	146	GLY	0	0.055	0.011	3.774	-2.520	-0.327	-0.014	-1.154	-1.026	-0.001
145	A	147	SER	0	-0.041	-0.029	6.840	-0.503	-0.503	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.025	-0.021	8.885	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.029	-0.028	11.685	0.241	0.241	0.000	0.000	0.000	0.000
148	A	150	PHE	0	-0.022	-0.035	13.703	-0.284	-0.284	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.037	0.006	17.517	0.052	0.052	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.058	-0.023	20.836	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.868	-0.926	23.896	0.413	0.413	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.028	0.006	27.373	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.885	-0.922	28.595	0.420	0.420	0.000	0.000	0.000	0.000
154	A	156	CYS	0	0.006	0.015	25.516	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.004	0.000	20.014	0.027	0.027	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.009	0.006	21.673	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.051	0.024	16.279	0.100	0.100	0.000	0.000	0.000	0.000
158	A	160	CYS	0	0.004	0.016	15.612	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	161	TYR	0	0.001	0.036	7.680	0.440	0.440	0.000	0.000	0.000	0.000
160	A	162	MET	0	0.036	0.048	8.706	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	163	HIS	1	0.825	0.905	1.683	-38.718	-43.502	14.214	-5.082	-4.349	0.058
162	A	164	HIS	0	-0.002	0.000	3.505	-2.736	-1.901	0.006	-0.258	-0.583	-0.001
163	A	165	MET	0	0.005	-0.003	2.046	-24.686	-20.408	13.093	-6.681	-10.690	-0.027
164	A	166	GLU	-1	-0.850	-0.916	1.869	-32.495	-32.096	19.058	-6.319	-13.138	-0.032
165	A	167	LEU	0	-0.014	-0.009	2.701	-2.975	0.013	0.916	-1.446	-2.458	-0.014
166	A	168	PRO	0	0.029	0.002	4.206	-2.059	-1.709	-0.001	-0.035	-0.315	0.000
167	A	169	THR	0	-0.040	-0.019	5.660	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.040	0.030	4.605	0.223	0.276	-0.001	-0.007	-0.044	0.000
169	A	171	VAL	0	-0.104	-0.042	5.661	0.816	0.816	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.005	-0.001	2.739	6.554	8.485	0.178	-0.646	-1.463	0.004
171	A	173	ALA	0	0.052	0.022	6.438	-1.625	-1.625	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.040	-0.039	6.625	0.989	0.989	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.004	0.011	7.990	-0.310	-0.310	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.716	-0.831	10.481	0.534	0.534	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.003	-0.012	12.807	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.925	-0.929	15.160	0.012	0.012	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.017	0.014	11.287	-0.118	-0.118	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.017	-0.012	10.843	-0.307	-0.307	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.049	0.003	4.311	0.051	0.163	-0.001	-0.008	-0.102	0.000
180	A	182	TYR	0	-0.060	-0.017	10.489	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.064	0.025	11.354	0.122	0.122	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.057	-0.028	12.081	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.018	0.002	6.928	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.035	0.018	5.862	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.702	-0.795	2.381	-3.344	-2.816	1.217	-0.466	-1.279	0.001
186	A	188	ARG	1	0.898	0.950	2.585	-0.110	0.502	2.237	-0.183	-2.667	-0.013
187	A	189	GLN	0	-0.012	-0.011	2.668	-3.297	0.859	0.917	-1.067	-4.006	-0.006
188	A	190	THR	0	0.012	0.002	3.908	0.195	0.545	0.007	-0.040	-0.316	0.000
189	A	191	ALA	0	0.002	-0.007	6.906	0.176	0.176	0.000	0.000	0.000	0.000
190	A	192	GLN	0	-0.016	-0.002	4.679	0.357	0.469	-0.001	-0.001	-0.110	0.000
191	A	193	ALA	0	-0.002	0.005	9.111	0.097	0.097	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.032	0.020	11.355	0.077	0.077	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.010	0.007	12.908	-0.104	-0.104	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.020	0.002	15.983	0.033	0.033	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.787	-0.866	16.202	0.564	0.564	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.023	-0.016	18.281	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.019	-0.010	20.805	0.078	0.078	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.030	-0.006	19.136	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.020	-0.031	23.586	0.018	0.018	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.021	0.009	26.343	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	ASN	0	0.002	-0.003	21.729	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.011	0.021	25.315	0.005	0.005	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.009	-0.010	27.090	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.035	0.027	27.712	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	207	TRP	0	-0.010	-0.005	26.548	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.021	0.011	28.680	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	209	TYR	0	0.001	-0.020	31.952	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.012	0.000	29.939	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.024	-0.014	31.654	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.011	0.015	33.107	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.016	0.010	34.271	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.109	-0.057	32.412	0.016	0.016	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.014	-0.007	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.863	-0.933	33.670	0.210	0.210	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.899	0.926	36.370	-0.189	-0.189	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.047	-0.027	33.367	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.010	0.006	34.507	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.010	0.006	37.366	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	221	ASN	0	-0.020	-0.005	40.005	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.949	0.959	42.565	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.046	-0.007	42.534	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.076	0.016	42.795	0.006	0.006	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.073	-0.042	38.776	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.026	-0.038	41.837	0.005	0.005	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.085	0.030	36.002	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	ASN	0	0.002	-0.011	37.448	0.009	0.009	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.826	-0.881	38.084	0.054	0.054	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.043	-0.011	31.833	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.056	0.025	33.732	0.012	0.012	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.015	0.009	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.045	-0.016	33.207	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.003	-0.005	30.403	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	235	MET	0	0.020	-0.003	29.091	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.893	0.975	28.804	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	237	TYR	0	-0.037	-0.030	27.738	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.023	0.005	22.662	0.010	0.010	0.000	0.000	0.000	0.000
237	A	239	TYR	0	0.003	-0.013	24.298	0.049	0.049	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.877	-0.919	24.442	0.195	0.195	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.018	0.008	26.736	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.012	-0.008	29.927	0.022	0.022	0.000	0.000	0.000	0.000
241	A	243	THR	0	-0.020	-0.034	31.660	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.001	-0.021	34.061	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.799	-0.884	32.370	0.176	0.176	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.014	-0.015	27.497	0.022	0.022	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.030	-0.011	32.144	0.015	0.015	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.814	-0.898	35.566	0.166	0.166	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.053	-0.027	29.807	0.010	0.010	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.034	-0.012	30.936	0.018	0.018	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.040	0.031	34.152	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.019	-0.024	35.505	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.042	0.031	31.512	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.067	-0.039	36.216	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.016	-0.019	38.882	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.043	-0.013	36.737	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.060	-0.052	37.453	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.009	0.021	40.637	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.006	0.008	39.408	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.077	0.064	40.017	0.013	0.013	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.066	0.023	35.609	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.008	-0.001	37.542	0.004	0.004	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.787	-0.876	39.825	0.113	0.113	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.029	0.010	34.710	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	265	CYS	0	-0.068	-0.044	35.201	0.004	0.004	0.000	0.000	0.000	0.000
264	A	266	ALA	0	0.002	0.001	36.206	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.004	-0.013	36.812	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	268	LEU	0	-0.003	0.002	30.107	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.925	0.966	33.711	-0.085	-0.085	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.875	-0.933	35.126	0.068	0.068	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.026	-0.005	32.099	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.083	-0.030	29.063	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.088	-0.042	31.725	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.033	-0.018	34.610	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.000	0.015	31.436	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.012	-0.017	28.569	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.042	-0.032	32.483	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.001	0.005	32.330	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.899	0.974	32.978	-0.128	-0.128	0.000	0.000	0.000	0.000
278	A	280	THR	0	-0.012	-0.013	29.346	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.026	0.023	29.750	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.037	-0.014	28.864	0.028	0.028	0.000	0.000	0.000	0.000
281	A	283	GLY	0	-0.032	-0.011	28.050	0.030	0.030	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.011	0.010	24.840	0.014	0.014	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.043	0.008	25.810	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	286	LEU	0	-0.030	-0.005	21.293	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.010	-0.003	25.213	0.019	0.019	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.757	-0.856	20.692	0.679	0.679	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.751	-0.818	20.171	0.535	0.535	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.808	-0.894	15.605	1.246	1.246	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.043	-0.017	20.166	0.080	0.080	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.013	-0.012	22.401	-0.067	-0.067	0.000	0.000	0.000	0.000
291	A	293	PRO	0	0.035	-0.009	24.940	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	PHE	0	0.015	0.012	25.712	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.736	-0.831	22.852	0.701	0.701	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.007	-0.004	26.014	0.002	0.002	0.000	0.000	0.000	0.000
295	A	297	VAL	0	0.015	0.008	28.746	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.901	0.963	22.074	-0.728	-0.728	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.047	-0.027	25.541	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	300	CYS	0	-0.097	-0.057	29.429	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	301	SER	0	-0.056	-0.022	32.911	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	302	GLY	-1	-0.971	-0.962	31.574	0.402	0.402	0.000	0.000	0.000	0.000
302	A	501	HOH	0	-0.049	-0.046	17.180	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	502	HOH	0	-0.013	-0.004	15.712	0.002	0.002	0.000	0.000	0.000	0.000
304	A	503	HOH	0	-0.027	-0.024	20.648	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	505	HOH	0	-0.032	-0.036	17.002	0.001	0.001	0.000	0.000	0.000	0.000
306	A	506	HOH	0	-0.063	-0.050	23.125	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.011	-0.031	11.882	0.006	0.006	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.029	-0.037	10.470	0.197	0.197	0.000	0.000	0.000	0.000
309	A	509	HOH	0	0.009	0.003	21.137	0.007	0.007	0.000	0.000	0.000	0.000
310	A	510	HOH	0	-0.029	-0.034	13.453	0.067	0.067	0.000	0.000	0.000	0.000
311	A	511	HOH	0	-0.023	-0.022	13.354	-0.042	-0.042	0.000	0.000	0.000	0.000
312	A	512	HOH	0	-0.023	-0.024	23.482	0.008	0.008	0.000	0.000	0.000	0.000
313	A	513	HOH	0	-0.016	-0.036	19.932	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	515	HOH	0	0.010	-0.005	16.870	0.001	0.001	0.000	0.000	0.000	0.000
315	A	517	HOH	0	-0.042	-0.046	17.144	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	518	HOH	0	-0.008	-0.025	18.819	-0.031	-0.031	0.000	0.000	0.000	0.000
317	A	519	HOH	0	-0.063	-0.033	26.888	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	520	HOH	0	-0.022	-0.034	4.904	-0.443	-0.443	0.000	0.000	0.000	0.000
319	A	522	HOH	0	0.027	0.005	17.656	0.006	0.006	0.000	0.000	0.000	0.000
320	A	523	HOH	0	-0.027	-0.042	24.352	0.025	0.025	0.000	0.000	0.000	0.000
321	A	524	HOH	0	0.003	-0.011	11.674	-0.061	-0.061	0.000	0.000	0.000	0.000
322	A	525	HOH	0	0.011	0.000	42.372	0.003	0.003	0.000	0.000	0.000	0.000
323	A	526	HOH	0	0.005	-0.002	8.841	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	529	HOH	0	-0.045	-0.039	15.705	0.013	0.013	0.000	0.000	0.000	0.000
325	A	531	HOH	0	0.036	0.016	26.848	0.001	0.001	0.000	0.000	0.000	0.000
326	A	532	HOH	0	-0.015	-0.016	18.079	0.053	0.053	0.000	0.000	0.000	0.000
327	A	534	HOH	0	0.006	0.001	16.177	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	535	HOH	0	-0.019	-0.024	21.148	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	536	HOH	0	-0.010	-0.014	19.455	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	537	HOH	0	-0.009	-0.009	10.428	0.038	0.038	0.000	0.000	0.000	0.000
331	A	538	HOH	0	0.025	0.006	12.762	-0.039	-0.039	0.000	0.000	0.000	0.000
332	A	539	HOH	0	-0.002	-0.019	23.089	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	541	HOH	0	-0.027	-0.030	9.741	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	543	HOH	0	-0.017	-0.010	19.155	0.008	0.008	0.000	0.000	0.000	0.000
335	A	544	HOH	0	0.000	-0.007	15.953	0.002	0.002	0.000	0.000	0.000	0.000
336	A	545	HOH	0	0.012	0.006	26.206	0.002	0.002	0.000	0.000	0.000	0.000
337	A	546	HOH	0	0.003	-0.004	17.960	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	548	HOH	0	-0.007	-0.013	22.751	-0.020	-0.020	0.000	0.000	0.000	0.000
339	A	549	HOH	0	-0.028	-0.024	39.912	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	552	HOH	0	-0.005	-0.021	6.700	0.048	0.048	0.000	0.000	0.000	0.000
341	A	553	HOH	0	0.020	0.016	24.701	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	554	HOH	0	-0.040	-0.028	19.927	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	555	HOH	0	0.036	0.021	11.046	-0.073	-0.073	0.000	0.000	0.000	0.000
344	A	557	HOH	0	-0.025	-0.029	16.017	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #301(A:401:K36 )