FMO DATABASE

FMODB ID: 2KQ2R

Calculation Name: 6WTJ-A-Xray150

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: 6WTJ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	350
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4590918.803404
FMO2-HF: Nuclear repulsion	4464233.562198
FMO2-HF: Total energy	-126685.241205
FMO2-MP2: Total energy	-127041.860928

3D Structure

Snapshot

Ligand structure

K36

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.
-122.1224	-89.0236	59.5007	-30.0221	-62.5774	0.0499

Interactive mode: IFIE and PIEDA for fragment #307(A:401:K36 )

Summations of interaction energy for fragment #307(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.
-122.637	-89.485	59.5	-30.026	-62.622	-0.048

Interaction energy analysis for fragmet #307(A:401:K36 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.101 / q_NPA : -0.114

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	0.819	0.904	34.631	-0.231	-0.231	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.075	0.043	31.607	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.026	0.015	25.740	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.940	0.958	22.252	-0.434	-0.434	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.890	0.951	17.684	-0.617	-0.617	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	0.003	21.120	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.067	0.034	17.834	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.035	-0.033	19.517	-0.106	-0.106	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.000	20.284	0.072	0.072	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.009	-0.026	18.438	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.026	19.938	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.830	0.886	21.725	-0.507	-0.507	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.021	15.833	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.898	16.983	0.941	0.941	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.034	-0.003	17.593	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.009	17.341	-0.112	-0.112	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.012	11.051	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	-0.002	13.174	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.019	10.115	0.073	0.073	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.010	0.001	9.718	-0.201	-0.201	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.003	-0.008	9.102	0.088	0.088	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.044	-0.018	10.583	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.022	11.119	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.019	9.845	0.057	0.057	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	-0.001	5.066	0.331	0.331	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	-0.004	6.441	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.023	3.814	-0.016	0.369	0.002	-0.066	-0.320	0.000
28	A	28	ASN	0	-0.023	-0.016	5.681	-1.182	-1.182	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.006	8.279	-0.287	-0.287	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.009	11.172	0.144	0.144	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.023	14.201	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.006	17.516	0.037	0.037	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.883	20.498	0.280	0.280	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.847	-0.906	22.598	0.215	0.215	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	0.002	18.238	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.020	-0.012	13.880	0.073	0.073	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.018	0.016	13.833	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.007	8.960	0.281	0.281	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.019	5.471	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.906	6.151	1.133	1.133	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.027	2.665	-8.324	-3.604	3.583	-2.579	-5.724	-0.023
42	A	42	VAL	0	0.005	0.000	4.490	-0.074	0.113	-0.001	-0.019	-0.166	0.000
43	A	43	ILE	0	-0.055	-0.029	7.406	0.392	0.392	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.062	-0.009	4.601	0.042	0.142	-0.001	-0.011	-0.088	0.000
45	A	45	THR	0	-0.017	-0.036	6.650	0.152	0.152	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.029	6.264	-0.214	-0.214	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.951	-0.959	7.224	-0.654	-0.654	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.786	-0.872	6.518	-0.793	-0.793	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.002	0.000	2.418	-2.613	-2.786	4.992	-0.941	-3.879	-0.004
50	A	50	LEU	0	0.024	0.040	3.794	-0.576	-0.248	0.007	-0.084	-0.251	0.000
51	A	51	ASN	0	-0.079	-0.056	6.469	0.071	0.071	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.041	3.843	-0.001	0.144	0.000	-0.021	-0.125	0.000
53	A	53	ASN	0	0.009	0.001	7.095	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.007	-0.041	3.105	-0.715	-0.060	0.057	-0.196	-0.515	0.000
55	A	55	GLU	-1	-0.940	-0.949	9.663	-0.257	-0.257	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.815	-0.921	13.432	-0.327	-0.327	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.071	-0.042	8.307	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.027	12.107	0.043	0.043	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.024	0.022	13.396	0.063	0.063	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.859	0.938	15.391	0.271	0.271	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.843	0.949	11.078	0.471	0.471	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.019	0.002	16.661	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.044	0.024	18.610	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.002	-0.006	19.542	0.024	0.024	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.017	0.000	16.705	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.022	0.013	12.280	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.011	0.005	14.639	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.021	0.004	13.794	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.032	14.556	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.039	0.030	15.160	0.117	0.117	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.011	0.005	16.900	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.016	17.884	0.026	0.026	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	0.010	20.434	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.022	-0.021	17.684	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.022	18.446	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.969	0.988	20.559	-0.180	-0.180	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.027	17.629	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.035	-0.025	20.972	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.015	21.743	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.056	-0.019	16.190	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	-0.001	16.358	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.018	11.051	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.032	13.508	0.055	0.055	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.009	0.007	12.471	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.034	-0.022	7.076	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.007	8.222	-0.358	-0.358	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.015	10.171	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.946	12.303	0.072	0.072	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.018	13.849	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.917	17.588	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.031	-0.035	18.774	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.879	-0.942	22.027	0.174	0.174	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.069	-0.028	23.878	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.046	0.015	23.466	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.015	20.217	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.004	23.454	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.779	0.877	21.177	-0.561	-0.561	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.021	0.015	22.773	0.057	0.057	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.001	21.927	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.878	0.904	24.771	-0.343	-0.343	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.079	-0.052	21.777	0.055	0.055	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.888	0.946	22.998	-0.479	-0.479	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.001	18.246	0.082	0.082	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.006	19.659	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.885	13.951	-0.252	-0.252	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.018	15.928	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.000	19.250	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	-0.005	18.720	0.070	0.070	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.019	18.970	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.027	0.003	19.910	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.020	17.570	0.092	0.092	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	0.005	11.741	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.021	15.589	0.033	0.033	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.011	9.155	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.010	0.012	12.555	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.033	9.119	0.309	0.309	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.010	8.836	-0.872	-0.872	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.017	5.635	1.448	1.448	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.027	-0.025	7.764	-0.599	-0.599	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.020	9.486	-0.327	-0.327	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.015	0.007	11.529	-0.276	-0.276	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.028	-0.038	12.342	0.294	0.294	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.035	-0.005	11.799	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.006	-0.002	13.624	-0.229	-0.229	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.010	13.454	0.274	0.274	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.007	8.037	-0.223	-0.223	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.018	14.422	0.211	0.211	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.016	0.002	11.572	0.184	0.184	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.020	14.166	-0.117	-0.117	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.030	12.679	0.162	0.162	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.703	0.820	13.765	-0.719	-0.719	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.022	0.016	16.197	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.035	0.013	14.573	0.121	0.121	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.022	0.003	13.999	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.030	0.017	10.463	0.064	0.064	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	0.004	8.067	-0.247	-0.247	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.936	8.961	-0.172	-0.172	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.015	7.343	-0.209	-0.209	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.054	-0.029	6.615	-1.026	-1.026	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.001	2.738	-2.164	-0.579	1.193	-0.898	-1.880	0.010
141	A	141	LEU	0	0.056	0.040	2.719	-7.501	-5.346	0.639	-0.882	-1.913	-0.005
142	A	142	ASN	0	0.038	0.010	2.213	-1.370	4.464	2.569	-2.912	-5.491	-0.007
143	A	143	GLY	0	0.026	0.019	2.308	-2.275	-1.809	0.962	0.108	-1.535	0.009
144	A	144	SER	0	0.009	0.008	2.729	-0.742	1.067	0.307	-0.621	-1.494	0.000
146	A	146	GLY	0	0.059	0.009	3.646	-2.199	-0.267	-0.008	-0.882	-1.042	-0.001
147	A	147	SER	0	-0.064	-0.031	6.734	-0.632	-0.632	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.008	8.820	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.014	11.569	0.166	0.166	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.031	13.521	-0.230	-0.230	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.004	-0.002	17.305	0.058	0.058	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.018	0.002	20.621	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.863	-0.933	23.776	0.383	0.383	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.022	0.009	27.132	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.795	-0.863	28.357	0.382	0.382	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.005	0.010	25.406	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.012	-0.003	20.144	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	-0.005	21.487	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.074	0.031	16.209	0.091	0.091	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.028	0.007	16.191	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.007	0.025	6.645	-0.726	-0.726	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.032	8.590	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.004	-0.007	1.736	-18.701	-23.704	13.079	-4.256	-3.820	0.044
164	A	164	HIS	0	-0.009	-0.006	3.506	-3.181	-2.155	0.007	-0.360	-0.673	-0.001
165	A	165	MET	0	0.002	-0.003	2.006	-24.493	-19.868	11.885	-6.285	-10.225	-0.026
166	A	166	GLU	-1	-0.841	-0.903	1.899	-29.873	-25.280	13.658	-6.229	-12.022	-0.020
167	A	167	LEU	0	0.013	0.009	2.334	-8.123	-6.088	2.392	-1.597	-2.830	-0.021
168	A	168	PRO	0	0.006	-0.004	4.194	-1.143	-0.857	-0.001	-0.019	-0.266	0.000
169	A	169	THR	0	-0.045	-0.025	5.581	0.533	0.533	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.003	0.001	5.812	0.360	0.360	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.045	-0.004	6.664	0.577	0.577	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.038	2.985	-0.141	1.599	0.226	-0.673	-1.292	0.006
173	A	173	ALA	0	0.035	0.012	5.963	-1.577	-1.577	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.000	6.504	0.664	0.664	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.002	7.793	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.839	10.302	0.568	0.568	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.016	12.839	-0.103	-0.103	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.957	-0.970	14.920	0.104	0.104	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.004	-0.002	11.192	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.027	-0.029	10.770	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.019	-0.003	4.275	-0.001	0.118	-0.001	-0.008	-0.109	0.000
182	A	182	TYR	0	-0.069	-0.019	10.470	-0.100	-0.100	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.020	11.432	0.102	0.102	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.017	11.893	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	0.000	6.868	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.019	6.052	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.684	-0.768	2.322	-2.102	-1.643	1.407	-0.469	-1.397	0.003
188	A	188	ARG	1	0.887	0.938	2.422	-0.400	-0.087	2.238	0.054	-2.605	-0.011
189	A	189	GLN	0	0.001	0.000	2.841	-2.130	0.221	0.297	-0.171	-2.477	-0.001
190	A	190	THR	0	-0.014	-0.015	3.664	-0.277	0.056	0.014	-0.004	-0.343	0.000
191	A	191	ALA	0	-0.004	-0.002	6.447	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.020	0.008	4.707	0.251	0.348	-0.001	-0.001	-0.095	0.000
193	A	193	ALA	0	0.014	0.017	9.233	-0.102	-0.102	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.037	0.030	11.421	0.129	0.129	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.003	0.001	13.045	-0.097	-0.097	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.029	0.006	16.195	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.781	-0.878	16.343	0.442	0.442	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.004	0.000	18.727	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.008	20.721	0.057	0.057	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	0.001	19.095	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.038	-0.018	23.517	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.009	26.376	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.050	0.022	21.609	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.020	0.014	25.178	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.005	26.966	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.026	27.566	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.022	-0.011	26.227	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.022	0.009	28.358	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.003	-0.021	31.602	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.011	29.688	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.009	31.302	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.020	32.760	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.006	0.000	33.952	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.071	-0.053	32.439	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.023	0.000	35.430	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.834	-0.916	33.157	0.134	0.134	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.874	0.909	36.022	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.017	-0.006	33.147	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.020	-0.010	34.278	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.012	37.417	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.020	0.009	39.929	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.945	42.430	-0.058	-0.058	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.050	-0.006	42.293	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.034	-0.006	42.566	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.060	-0.052	38.570	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.016	0.006	41.640	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.034	35.837	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.015	-0.010	37.446	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.862	-0.902	38.595	0.037	0.037	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.017	31.610	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.011	-0.013	33.750	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	-0.004	34.034	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.008	33.682	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.001	-0.001	30.412	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.007	26.811	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.903	0.970	29.791	0.015	0.015	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.015	28.436	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.009	24.208	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.034	0.011	24.925	0.026	0.026	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.940	-0.952	23.968	0.259	0.259	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	-0.009	26.869	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.012	0.013	30.055	0.018	0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.011	-0.011	31.700	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.009	-0.038	34.136	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.884	-0.942	32.030	0.197	0.197	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.052	0.030	27.711	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.045	-0.022	32.367	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.826	-0.906	35.642	0.142	0.142	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.026	-0.003	29.731	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.055	-0.028	30.682	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.028	34.039	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.013	35.220	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.018	31.053	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.058	-0.022	35.775	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.014	38.570	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.016	37.027	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.059	-0.053	37.110	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.012	40.168	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	-0.001	39.311	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.079	0.057	39.858	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.084	0.035	35.436	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.016	37.385	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.812	-0.897	39.406	0.080	0.080	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.043	-0.008	34.484	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.037	35.059	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.026	36.135	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.014	36.538	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.003	29.881	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.883	0.939	33.453	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.879	-0.945	35.484	0.025	0.025	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.014	-0.003	31.919	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.012	28.881	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.053	-0.014	32.140	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.037	35.074	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.016	31.693	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.029	0.012	28.346	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.035	32.860	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.017	32.087	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.965	33.130	-0.052	-0.052	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.004	29.297	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	-0.001	29.597	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.040	-0.023	28.504	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.009	0.003	27.568	0.023	0.023	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	0.014	24.593	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.041	0.000	25.452	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.036	-0.010	21.226	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.008	-0.013	25.112	0.027	0.027	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.780	-0.875	20.544	0.490	0.490	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.742	-0.826	20.046	0.385	0.385	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.796	-0.886	15.720	0.955	0.955	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.029	-0.021	19.993	0.072	0.072	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.001	-0.002	22.169	-0.056	-0.056	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	-0.001	24.704	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.026	0.023	25.833	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.745	-0.817	22.638	0.616	0.616	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.015	0.005	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.041	0.024	28.561	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.908	0.960	22.402	-0.604	-0.604	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.051	-0.046	25.068	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.079	-0.048	29.142	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.022	-0.012	32.503	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.029	0.024	33.085	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.108	-0.042	28.337	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.020	-0.012	30.309	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.048	-0.028	26.682	0.009	0.009	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.804	-0.874	29.160	0.435	0.435	0.000	0.000	0.000	0.000
308	A	501	HOH	0	-0.021	-0.020	18.293	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	502	HOH	0	0.031	0.017	24.145	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	503	HOH	0	-0.011	-0.014	13.870	-0.028	-0.028	0.000	0.000	0.000	0.000
311	A	504	HOH	0	-0.004	-0.022	11.775	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	505	HOH	0	-0.031	-0.026	19.946	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	506	HOH	0	-0.022	-0.019	8.903	0.004	0.004	0.000	0.000	0.000	0.000
314	A	507	HOH	0	-0.050	-0.050	21.074	0.008	0.008	0.000	0.000	0.000	0.000
315	A	508	HOH	0	-0.042	-0.050	13.335	0.082	0.082	0.000	0.000	0.000	0.000
316	A	510	HOH	0	-0.024	-0.031	10.442	0.161	0.161	0.000	0.000	0.000	0.000
317	A	511	HOH	0	-0.019	-0.028	14.552	-0.044	-0.044	0.000	0.000	0.000	0.000
318	A	512	HOH	0	-0.004	-0.028	19.752	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	513	HOH	0	0.003	-0.001	20.681	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	515	HOH	0	-0.023	-0.029	17.328	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	516	HOH	0	0.030	0.006	6.778	0.099	0.099	0.000	0.000	0.000	0.000
322	A	517	HOH	0	-0.016	-0.012	10.245	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	518	HOH	0	0.002	-0.007	24.500	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	519	HOH	0	-0.030	-0.025	5.440	-0.345	-0.345	0.000	0.000	0.000	0.000
325	A	521	HOH	0	-0.026	-0.044	24.129	0.020	0.020	0.000	0.000	0.000	0.000
326	A	523	HOH	0	-0.032	-0.037	27.248	0.005	0.005	0.000	0.000	0.000	0.000
327	A	524	HOH	0	-0.012	-0.021	13.237	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	527	HOH	0	-0.027	-0.023	19.802	0.013	0.013	0.000	0.000	0.000	0.000
329	A	528	HOH	0	-0.020	-0.028	4.720	-0.494	-0.444	-0.001	-0.004	-0.045	0.000
330	A	529	HOH	0	-0.007	-0.013	8.245	0.036	0.036	0.000	0.000	0.000	0.000
331	A	530	HOH	0	-0.006	-0.021	19.082	0.013	0.013	0.000	0.000	0.000	0.000
332	A	532	HOH	0	-0.006	-0.005	25.153	0.009	0.009	0.000	0.000	0.000	0.000
333	A	533	HOH	0	-0.019	-0.031	5.529	0.126	0.126	0.000	0.000	0.000	0.000
334	A	534	HOH	0	-0.027	-0.024	18.264	0.030	0.030	0.000	0.000	0.000	0.000
335	A	535	HOH	0	-0.028	-0.020	23.924	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	536	HOH	0	-0.010	-0.005	17.090	0.012	0.012	0.000	0.000	0.000	0.000
337	A	537	HOH	0	-0.014	-0.020	15.787	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	538	HOH	0	0.031	0.014	16.010	0.005	0.005	0.000	0.000	0.000	0.000
339	A	540	HOH	0	-0.002	-0.010	25.231	0.006	0.006	0.000	0.000	0.000	0.000
340	A	541	HOH	0	0.012	-0.005	15.336	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	542	HOH	0	0.005	0.007	16.269	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	545	HOH	0	0.037	0.020	21.618	0.003	0.003	0.000	0.000	0.000	0.000
343	A	547	HOH	0	-0.026	-0.006	21.516	-0.027	-0.027	0.000	0.000	0.000	0.000
344	A	548	HOH	0	0.000	-0.011	10.227	0.017	0.017	0.000	0.000	0.000	0.000
345	A	549	HOH	0	-0.005	-0.012	22.446	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	550	HOH	0	-0.034	-0.040	25.302	0.000	0.000	0.000	0.000	0.000	0.000
347	A	551	HOH	0	-0.009	-0.011	22.087	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	555	HOH	0	0.062	0.038	16.026	0.029	0.029	0.000	0.000	0.000	0.000
349	A	556	HOH	0	0.007	0.003	16.249	0.007	0.007	0.000	0.000	0.000	0.000
350	A	557	HOH	0	-0.041	-0.037	11.460	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:401:K36 )