FMO DATABASE

FMODB ID: YQG42

Calculation Name: 6LZE-AD-Xray128

Preferred Name:

Target Type:

Ligand Name: ~{n}-[(2~{s})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{s})-1-oxidanylidene-3-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{h}-indole-2-carboxamide

ligand 3-letter code: FHR

PDB ID: 6LZE

Chain ID: AD

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-09

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	OptHLSideSolv
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	341
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4482867.911872
FMO2-HF: Nuclear repulsion	4357793.53626
FMO2-HF: Total energy	-125074.375612
FMO2-MP2: Total energy	-125426.44954

3D Structure

Snapshot

Ligand structure

ICB

Ligand Interaction

Ligand binding energy (frag 1-144,146-303 : frag 304)

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.
-124.8075	-94.3177	65.3541	-31.3075	-64.5364	0.0569

Interactive mode: IFIE and PIEDA for fragment #304(D:1:ICB )

Summations of interaction energy for fragment #304(D:1:ICB )

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.
-124.747	-94.256	65.356	-31.305	-64.536	-0.057

Interaction energy analysis for fragmet #304(D:1:ICB )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.065

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	0.882	0.933	34.526	-0.343	-0.343	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.006	0.005	31.136	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.040	0.015	25.482	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.924	0.955	23.579	-0.538	-0.538	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.964	17.073	-1.002	-1.002	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.003	20.673	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.016	0.015	17.677	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.025	-0.024	19.495	-0.139	-0.139	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	-0.010	20.161	0.074	0.074	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.019	17.913	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.037	19.376	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.844	0.908	21.134	-0.641	-0.641	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.024	15.416	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.903	16.571	1.098	1.098	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.091	-0.031	17.422	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.030	-0.022	16.945	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.010	10.740	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	0.002	12.857	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.037	0.020	9.698	0.347	0.347	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.015	9.560	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.005	-0.007	8.949	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.022	-0.005	10.046	0.065	0.065	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.016	10.600	-0.234	-0.234	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.012	9.950	0.161	0.161	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	0.010	5.512	0.067	0.067	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	-0.009	6.462	0.218	0.218	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.066	-0.027	3.736	-0.997	-0.484	0.005	-0.096	-0.423	0.000
28	A	28	ASN	0	-0.026	-0.023	5.484	-1.289	-1.289	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.006	7.989	-0.112	-0.112	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.003	11.010	0.094	0.094	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.029	-0.025	13.972	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.002	17.298	0.043	0.043	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.898	20.346	0.380	0.380	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.902	22.449	0.235	0.235	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.004	18.089	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.004	13.703	0.093	0.093	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.022	0.014	13.986	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.009	-0.006	8.973	0.234	0.234	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.055	0.030	5.663	-0.171	-0.171	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.887	6.040	0.395	0.395	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.064	-0.043	2.484	-5.233	-0.627	3.444	-2.136	-5.913	-0.011
42	A	42	VAL	0	0.020	0.012	4.245	-1.005	-0.652	-0.001	-0.050	-0.302	0.000
43	A	43	ILE	0	-0.062	-0.039	6.523	0.165	0.165	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.060	-0.023	3.160	0.055	0.595	0.047	-0.090	-0.496	0.000
45	A	45	THR	0	-0.020	-0.018	5.140	-0.475	-0.344	-0.001	-0.002	-0.127	0.000
46	A	46	SER	0	0.025	-0.006	5.648	-0.569	-0.569	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.906	-0.946	6.919	-1.894	-1.894	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.900	-0.951	6.871	-1.340	-1.340	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.017	0.017	2.426	-3.117	-1.518	1.661	-0.524	-2.736	-0.001
50	A	50	LEU	0	-0.049	-0.012	4.087	-0.324	-0.058	0.001	-0.058	-0.210	0.000
51	A	51	ASN	0	-0.032	-0.039	6.702	0.279	0.279	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.067	0.069	3.767	-0.014	0.181	0.001	-0.027	-0.168	0.000
53	A	53	ASN	0	0.024	0.008	7.079	0.189	0.189	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.040	3.028	-1.156	-0.343	0.097	-0.252	-0.657	0.000
55	A	55	GLU	-1	-0.939	-0.962	9.590	-0.319	-0.319	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.816	-0.899	12.902	-0.604	-0.604	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.041	-0.026	7.188	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.019	-0.018	11.357	0.027	0.027	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.014	13.263	0.068	0.068	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.783	0.885	13.463	0.734	0.734	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.870	0.964	10.454	1.043	1.043	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.004	15.905	0.076	0.076	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	0.007	17.944	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.000	-0.002	19.085	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.016	0.000	15.430	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.013	0.008	11.845	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	0.007	14.446	0.078	0.078	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.017	13.743	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.010	14.491	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.034	15.089	0.127	0.127	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.012	16.940	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.046	-0.031	17.909	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.014	0.008	20.022	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.033	-0.011	18.888	0.033	0.033	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	0.000	18.234	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.881	0.919	19.832	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.012	17.428	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.083	-0.061	20.805	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.005	21.603	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	-0.017	16.204	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.028	0.003	16.533	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.028	0.022	10.965	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.026	-0.006	13.302	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.005	12.638	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	-0.028	7.365	-0.154	-0.154	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.011	8.356	-0.104	-0.104	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.005	10.209	-0.123	-0.123	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.952	12.472	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.008	13.486	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.918	17.447	-0.095	-0.095	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	0.002	19.015	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.839	-0.907	21.912	0.132	0.132	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.017	-0.005	23.809	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.003	23.482	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.015	19.932	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.004	-0.001	23.225	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.914	0.961	21.372	-0.624	-0.624	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.026	22.527	0.076	0.076	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	0.004	21.746	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.998	0.985	24.731	-0.448	-0.448	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.040	21.805	0.071	0.071	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.835	0.896	22.781	-0.659	-0.659	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.024	0.026	18.501	0.120	0.120	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.005	19.883	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.802	0.888	14.665	-0.590	-0.590	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.012	0.002	15.677	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.022	19.385	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.022	-0.013	18.422	0.084	0.084	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.036	0.018	18.903	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.010	0.024	19.749	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.030	17.582	0.117	0.117	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.006	11.735	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.021	15.583	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.017	9.038	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.006	12.426	-0.237	-0.237	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.042	8.884	0.383	0.383	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.015	8.577	-1.023	-1.023	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.055	0.029	5.432	1.598	1.598	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.016	-0.015	7.560	-0.307	-0.307	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.015	9.346	-0.273	-0.273	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.067	-0.027	11.373	-0.193	-0.193	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.026	-0.040	12.010	0.266	0.266	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.010	11.326	-0.154	-0.154	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.005	13.068	-0.266	-0.266	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.031	-0.014	13.321	0.296	0.296	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.007	7.775	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.009	-0.003	14.286	0.238	0.238	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.007	11.474	0.217	0.217	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.013	14.112	-0.153	-0.153	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.022	12.915	0.209	0.209	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.721	0.826	13.787	-1.023	-1.023	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.018	16.223	0.030	0.030	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.034	0.007	13.140	0.146	0.146	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.010	-0.013	14.429	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.014	10.315	0.157	0.157	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.004	-0.010	8.082	-0.253	-0.253	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.942	0.988	8.827	-0.421	-0.421	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.019	7.426	-0.232	-0.232	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.041	-0.028	6.648	-0.932	-0.932	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	-0.003	2.745	-2.164	-0.532	0.977	-0.838	-1.770	0.009
141	A	141	LEU	0	0.067	0.043	2.771	-6.839	-4.834	0.550	-0.856	-1.699	-0.004
142	A	142	ASN	0	0.033	0.005	2.093	-1.613	3.326	2.701	-2.933	-4.707	-0.004
143	A	143	GLY	0	0.027	0.013	2.135	1.038	0.385	1.191	0.796	-1.333	0.000
144	A	144	SER	0	0.026	0.014	2.724	1.408	3.231	0.583	-0.649	-1.757	-0.002
146	A	146	GLY	0	0.026	-0.005	3.488	-3.583	-1.626	-0.085	-0.636	-1.236	0.003
147	A	147	SER	0	-0.055	-0.027	6.502	-1.116	-1.116	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.020	8.562	0.163	0.163	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.016	11.402	0.126	0.126	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.032	13.431	-0.285	-0.285	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.044	0.015	17.203	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.023	-0.004	20.492	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.794	-0.883	23.607	0.625	0.625	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.007	-0.008	27.118	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.851	-0.912	28.045	0.537	0.537	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.085	-0.036	25.238	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.015	0.011	19.740	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.030	-0.019	21.449	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.018	16.064	0.101	0.101	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.028	0.000	16.183	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.019	0.030	6.512	-0.846	-0.846	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.004	0.026	8.744	-0.107	-0.107	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.000	-0.007	1.731	-18.309	-23.964	13.708	-4.187	-3.866	0.043
164	A	164	HIS	0	-0.002	0.004	4.186	-1.954	-1.337	0.000	-0.162	-0.455	0.000
165	A	165	MET	0	0.007	0.005	2.210	-20.340	-13.141	5.279	-4.438	-8.041	-0.015
166	A	166	GLU	-1	-0.815	-0.881	1.940	-25.804	-23.589	14.942	-6.411	-10.746	-0.017
167	A	167	LEU	0	-0.009	0.006	1.801	-18.028	-19.671	10.279	-4.637	-3.999	-0.054
168	A	168	PRO	0	0.041	0.000	2.479	-2.759	-0.870	0.748	-0.649	-1.987	0.003
169	A	169	THR	0	-0.053	-0.027	3.613	0.465	0.583	0.012	0.030	-0.159	0.000
170	A	170	GLY	0	0.030	0.029	5.459	0.534	0.534	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.007	6.391	0.863	0.863	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.058	-0.043	2.931	-0.439	1.473	0.315	-0.797	-1.430	0.006
173	A	173	ALA	0	0.053	0.021	5.940	-1.764	-1.764	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.016	-0.005	6.605	1.208	1.208	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	0.000	8.751	-0.476	-0.476	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.833	11.381	1.022	1.022	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.017	13.641	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.872	-0.908	15.675	0.378	0.378	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.023	0.008	12.000	-0.135	-0.135	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.028	-0.023	11.462	-0.211	-0.211	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.028	-0.002	5.163	0.152	0.152	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.045	-0.010	11.012	-0.239	-0.239	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.079	0.026	11.841	0.126	0.126	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.070	-0.020	11.975	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	-0.019	7.361	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.020	-0.011	5.762	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.785	2.279	-1.915	-1.007	1.259	-0.657	-1.510	-0.001
188	A	188	ARG	1	0.920	0.956	2.162	0.021	-0.101	3.908	-0.642	-3.145	-0.010
189	A	189	GLN	0	-0.015	0.007	2.548	-7.370	-5.586	3.737	-0.377	-5.143	-0.002
190	A	190	THR	0	-0.016	-0.020	4.289	0.140	0.375	0.000	-0.019	-0.216	0.000
191	A	191	ALA	0	0.002	-0.005	5.570	0.611	0.725	-0.001	-0.004	-0.109	0.000
192	A	192	GLN	0	0.008	0.018	4.519	-0.246	-0.045	-0.001	-0.004	-0.196	0.000
193	A	193	ALA	0	0.039	-0.001	6.181	-0.154	-0.154	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.001	0.011	8.004	0.193	0.193	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.031	0.019	10.198	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.016	-0.008	13.736	0.028	0.028	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.772	-0.875	15.635	0.683	0.683	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	0.008	17.564	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.007	20.732	0.070	0.070	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.002	19.169	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.023	23.632	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.007	26.428	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	0.011	21.763	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.014	25.383	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.011	27.111	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.003	0.006	27.507	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.007	-0.009	26.159	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.007	28.352	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.028	31.628	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.018	29.556	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.006	-0.003	31.299	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.035	-0.004	32.700	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.065	-0.020	33.781	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.043	-0.038	32.199	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.007	0.005	35.211	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.879	-0.936	33.020	0.255	0.255	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.974	0.957	36.233	-0.202	-0.202	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.047	-0.026	33.021	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.002	34.194	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.008	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.038	-0.020	40.068	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.983	0.995	43.011	-0.109	-0.109	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.014	43.504	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	0.019	42.666	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.015	38.951	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.002	-0.024	42.247	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.028	35.838	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.016	0.003	37.776	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.838	-0.896	38.004	0.119	0.119	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.037	-0.022	32.006	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	0.010	33.650	0.016	0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.004	0.013	33.157	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.031	-0.013	33.154	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	0.001	30.174	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.002	28.949	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.958	28.499	-0.104	-0.104	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.020	-0.013	27.801	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.037	-0.017	20.844	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.013	-0.009	24.083	0.044	0.044	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.864	-0.913	23.584	0.434	0.434	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.005	26.911	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	-0.003	29.924	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.025	-0.012	31.450	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.018	-0.035	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.865	-0.930	31.942	0.323	0.323	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.050	0.028	27.939	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.024	32.362	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.910	35.654	0.232	0.232	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.034	-0.011	30.015	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.066	-0.031	30.781	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.018	0.017	34.168	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.019	35.380	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	0.026	31.223	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.031	35.933	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.018	38.611	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.058	-0.017	36.332	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.041	37.110	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.012	40.258	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.005	39.013	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.053	39.798	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.079	0.038	35.521	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.006	37.614	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.879	-0.918	39.765	0.175	0.175	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.044	0.021	34.648	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.071	-0.038	35.389	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.012	-0.004	36.464	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.006	-0.003	36.649	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.006	30.096	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.909	0.960	33.695	-0.148	-0.148	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.865	-0.940	35.659	0.123	0.123	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.024	-0.008	32.107	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.014	29.134	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.117	-0.050	32.185	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.073	-0.040	34.846	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.003	0.017	32.010	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.007	-0.001	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.051	-0.026	33.390	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.015	33.183	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.858	0.950	33.715	-0.157	-0.157	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.021	0.004	29.353	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.020	-0.001	29.523	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	0.008	28.085	0.024	0.024	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.016	0.000	27.136	0.033	0.033	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.031	-0.033	23.530	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.035	0.001	25.461	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.023	21.397	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.009	25.297	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.792	-0.844	21.177	0.584	0.584	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.815	20.133	0.628	0.628	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.823	-0.910	15.832	1.260	1.260	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.014	20.038	0.085	0.085	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.001	-0.005	22.313	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.000	24.734	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.005	0.014	25.315	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.720	-0.812	22.277	0.809	0.809	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.013	0.003	25.723	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.014	-0.004	28.533	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.903	0.961	26.039	-0.658	-0.658	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.056	-0.049	24.804	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.018	0.009	29.179	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.013	-0.007	32.384	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.045	-0.015	34.746	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	-1	-0.922	-0.957	34.893	0.337	0.337	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.005	-0.021	40.849	0.002	0.002	0.000	0.000	0.000	0.000
306	A	519	HOH	0	0.007	-0.007	19.468	0.042	0.042	0.000	0.000	0.000	0.000
307	A	521	HOH	0	-0.017	-0.004	23.553	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	532	HOH	0	-0.017	-0.020	17.616	-0.035	-0.035	0.000	0.000	0.000	0.000
309	A	536	HOH	0	-0.044	-0.039	13.429	0.077	0.077	0.000	0.000	0.000	0.000
310	A	540	HOH	0	-0.018	-0.014	20.519	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	546	HOH	0	-0.010	-0.019	11.469	0.045	0.045	0.000	0.000	0.000	0.000
312	A	547	HOH	0	-0.018	-0.016	5.344	-0.172	-0.172	0.000	0.000	0.000	0.000
313	A	549	HOH	0	-0.056	-0.046	23.148	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	552	HOH	0	-0.083	-0.063	21.036	0.001	0.001	0.000	0.000	0.000	0.000
315	A	554	HOH	0	-0.023	-0.015	22.460	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	557	HOH	0	-0.057	-0.045	21.579	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	561	HOH	0	-0.015	-0.033	24.169	0.026	0.026	0.000	0.000	0.000	0.000
318	A	564	HOH	0	-0.020	-0.028	20.393	0.021	0.021	0.000	0.000	0.000	0.000
319	A	569	HOH	0	-0.036	-0.027	7.378	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	573	HOH	0	-0.042	-0.032	12.799	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	578	HOH	0	-0.018	-0.025	11.168	0.216	0.216	0.000	0.000	0.000	0.000
322	A	583	HOH	0	-0.034	-0.030	4.960	-0.259	-0.259	0.000	0.000	0.000	0.000
323	A	593	HOH	0	-0.016	-0.015	13.034	-0.054	-0.054	0.000	0.000	0.000	0.000
324	A	599	HOH	0	0.033	0.011	6.928	0.081	0.081	0.000	0.000	0.000	0.000
325	A	601	HOH	0	-0.018	-0.022	20.718	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	604	HOH	0	-0.016	-0.030	21.337	0.019	0.019	0.000	0.000	0.000	0.000
327	A	605	HOH	0	-0.009	-0.017	17.570	0.004	0.004	0.000	0.000	0.000	0.000
328	A	610	HOH	0	-0.001	-0.003	24.916	0.010	0.010	0.000	0.000	0.000	0.000
329	A	611	HOH	0	-0.031	-0.037	14.074	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	613	HOH	0	0.000	-0.003	8.467	0.025	0.025	0.000	0.000	0.000	0.000
331	A	616	HOH	0	-0.002	-0.010	19.637	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	624	HOH	0	0.023	0.010	10.547	0.058	0.058	0.000	0.000	0.000	0.000
333	A	625	HOH	0	0.001	-0.002	19.578	0.015	0.015	0.000	0.000	0.000	0.000
334	A	627	HOH	0	-0.021	-0.030	5.084	0.073	0.073	0.000	0.000	0.000	0.000
335	A	637	HOH	0	-0.015	-0.008	22.674	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	638	HOH	0	-0.013	-0.020	25.565	0.001	0.001	0.000	0.000	0.000	0.000
337	A	650	HOH	0	0.020	0.007	18.294	0.007	0.007	0.000	0.000	0.000	0.000
338	A	656	HOH	0	0.003	-0.001	21.292	-0.037	-0.037	0.000	0.000	0.000	0.000
339	A	659	HOH	0	-0.015	-0.016	22.549	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	664	HOH	0	0.016	0.009	16.015	0.038	0.038	0.000	0.000	0.000	0.000
341	A	705	HOH	0	0.038	0.022	21.873	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #304(D:1:ICB )