FMO DATABASE

FMODB ID: 632MZ

Calculation Name: 6XQS-A-Xray183

Preferred Name:

Target Type:

Ligand Name: (1s,3ar,6as)-2-[(2s)-2-({(2s)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-n-[(2r,3s)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide

ligand 3-letter code: SV6

PDB ID: 6XQS

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-16

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	337
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4585397.889033
FMO2-HF: Nuclear repulsion	4458825.189876
FMO2-HF: Total energy	-126572.699157
FMO2-MP2: Total energy	-126929.482367

3D Structure

Snapshot

Ligand structure

SV6

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.
-163.2201	-117.9812	97.5199	-38.2195	-104.5393	0.1156

Interactive mode: IFIE and PIEDA for fragment #307(A:401:SV6 )

Summations of interaction energy for fragment #307(A:401:SV6 )

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.
-174.9	-134.805	110.549	-42.694	-107.948	-0.085

Interaction energy analysis for fragmet #307(A:401:SV6 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.167 / q_NPA : -0.161

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	0.839	0.913	36.771	-0.137	-0.137	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.068	0.038	33.585	0.006	0.006	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.019	0.004	27.826	-0.009	-0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.919	0.951	25.818	-0.267	-0.267	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.894	0.945	19.803	-0.278	-0.278	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.004	0.019	22.808	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.051	0.039	20.116	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.018	-0.014	21.543	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.001	21.639	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.024	18.338	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.025	19.664	0.022	0.022	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.831	0.888	21.302	-0.115	-0.115	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.024	15.708	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.847	-0.899	16.552	0.552	0.552	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.098	-0.047	16.789	0.044	0.044	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.001	-0.007	17.079	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.010	10.701	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.003	11.677	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	0.007	7.657	0.418	0.418	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.014	7.609	-0.307	-0.307	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	0.024	6.789	0.113	0.113	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	-0.011	7.113	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.016	7.682	-0.173	-0.173	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.007	-0.011	6.681	0.131	0.131	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.034	0.002	2.342	-0.853	-0.219	1.094	-0.298	-1.431	0.001
26	A	26	THR	0	-0.001	-0.019	2.506	-0.106	0.634	0.234	-0.316	-0.658	-0.002
27	A	27	LEU	0	-0.038	-0.020	2.419	-7.182	-2.687	2.989	-2.493	-4.991	-0.018
28	A	28	ASN	0	-0.018	-0.009	3.736	-2.555	-2.291	0.010	-0.035	-0.239	0.000
29	A	29	GLY	0	0.003	-0.006	7.066	-0.379	-0.379	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	0.001	10.339	0.160	0.160	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.019	13.808	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	0.002	16.604	0.056	0.056	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.791	-0.887	20.046	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.812	-0.887	21.705	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.013	17.200	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.002	12.787	0.080	0.080	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.010	0.002	13.091	-0.187	-0.187	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.005	8.221	0.375	0.375	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.057	0.031	4.583	-0.343	-0.223	-0.001	-0.009	-0.110	0.000
40	A	40	ARG	1	0.849	0.902	6.680	4.060	4.060	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.001	1.792	-22.379	-25.276	20.168	-7.539	-9.731	-0.055
42	A	42	VAL	0	0.017	0.010	5.209	0.135	0.414	-0.001	-0.006	-0.271	0.000
43	A	43	ILE	0	-0.064	-0.032	6.442	0.482	0.482	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.061	-0.020	5.763	0.490	0.490	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.000	-0.021	7.339	0.221	0.221	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.036	-0.007	5.968	-0.349	-0.349	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.963	-0.977	6.684	-0.644	-0.644	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.828	-0.890	7.710	-1.587	-1.587	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.029	-0.008	2.969	-4.395	-2.897	2.095	-0.669	-2.924	-0.002
50	A	50	LEU	0	0.005	0.008	4.287	-0.731	-0.444	-0.001	-0.025	-0.261	0.000
51	A	51	ASN	0	-0.052	-0.035	6.784	-0.171	-0.171	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.005	0.032	5.118	0.341	0.341	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.011	-0.002	8.235	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.037	4.303	-0.052	0.134	-0.001	-0.009	-0.177	0.000
55	A	55	GLU	-1	-0.918	-0.951	10.890	-1.040	-1.040	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.842	-0.920	14.553	-0.905	-0.905	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.092	-0.053	9.889	0.115	0.115	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.019	-0.019	13.102	0.121	0.121	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.001	0.007	14.492	0.142	0.142	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.900	0.959	14.927	1.090	1.090	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.957	11.417	1.359	1.359	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.009	-0.011	17.273	0.052	0.052	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.003	-0.008	17.185	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.008	0.004	17.133	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.002	0.004	13.898	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.003	11.518	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.002	11.317	0.068	0.068	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.045	0.017	11.200	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.033	-0.021	12.420	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.036	0.017	13.236	0.112	0.112	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.004	14.693	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.023	16.039	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.016	0.015	18.735	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.025	0.020	16.665	0.060	0.060	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	0.001	16.332	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.876	0.931	17.664	0.132	0.132	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.015	15.591	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.032	18.978	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.002	20.831	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.865	0.927	16.215	0.789	0.789	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	0.005	17.075	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.012	11.626	-0.214	-0.214	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.004	0.009	13.732	0.191	0.191	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.020	-0.005	12.692	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.020	-0.018	7.303	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.008	8.277	-0.640	-0.640	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.024	10.631	0.153	0.153	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.905	0.953	12.259	0.924	0.924	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.008	12.653	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.826	0.911	16.511	0.384	0.384	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.009	17.413	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.810	-0.916	20.592	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.059	-0.011	21.999	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.001	21.930	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.024	-0.019	19.365	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.001	0.006	22.398	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.939	20.050	-0.282	-0.282	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.022	0.012	22.509	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.019	0.004	21.970	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.927	24.933	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.042	21.495	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.893	0.939	23.421	0.107	0.107	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.004	18.209	0.022	0.022	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.003	20.026	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.830	0.901	12.563	1.047	1.047	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.001	16.367	0.066	0.066	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	-0.005	17.641	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.005	-0.001	15.904	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.039	0.012	17.451	0.033	0.033	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.001	0.019	19.363	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.006	-0.022	18.810	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	0.016	13.485	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.020	17.777	0.051	0.051	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.018	11.154	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.010	13.521	0.031	0.031	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.033	9.818	0.161	0.161	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	-0.005	8.609	-0.589	-0.589	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.018	-0.007	5.817	1.604	1.604	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.007	6.095	-0.624	-0.624	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.010	0.008	7.729	-0.471	-0.471	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.018	10.055	-0.365	-0.365	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.018	11.384	0.365	0.365	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.015	11.539	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.005	13.381	-0.180	-0.180	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.011	14.296	0.101	0.101	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.011	0.001	9.944	-0.162	-0.162	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.005	0.003	16.599	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.048	-0.006	14.616	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.013	16.803	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.004	0.035	12.204	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.691	0.814	12.490	-0.094	-0.094	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.014	14.069	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.067	-0.008	10.452	-0.220	-0.220	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.007	-0.004	9.725	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.015	0.007	6.660	-0.229	-0.229	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.004	9.156	0.143	0.143	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.947	10.276	-0.393	-0.393	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.024	9.611	0.061	0.061	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.024	-0.026	9.056	0.052	0.052	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.001	0.001	4.776	0.063	0.211	-0.001	-0.003	-0.144	0.000
141	A	141	LEU	0	0.057	0.043	4.146	-0.885	-0.672	0.000	-0.038	-0.175	0.000
142	A	142	ASN	0	0.049	0.017	2.370	-1.308	2.443	2.790	-2.098	-4.443	-0.016
143	A	143	GLY	0	0.038	0.016	2.083	-6.822	-8.051	9.314	-3.204	-4.881	0.027
144	A	144	SER	0	0.015	0.008	3.105	-0.509	-3.770	0.901	4.427	-2.068	0.002
146	A	146	GLY	0	0.040	0.000	3.710	-5.529	-0.050	0.025	-2.938	-2.565	0.005
147	A	147	SER	0	-0.055	-0.024	6.657	-0.725	-0.725	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.015	8.710	-0.639	-0.639	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.021	12.119	0.179	0.179	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.026	14.687	-0.116	-0.116	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.022	-0.024	18.405	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.012	21.933	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.886	-0.944	24.956	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.016	-0.002	28.518	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.765	-0.872	28.932	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.143	-0.032	26.632	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.028	0.002	20.327	0.021	0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	-0.005	22.481	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.006	16.577	0.036	0.036	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.003	17.168	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.008	0.024	7.948	-0.284	-0.284	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.033	8.265	0.243	0.243	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.022	0.013	3.660	-2.889	-2.214	0.003	-0.085	-0.593	0.000
164	A	164	HIS	0	-0.024	-0.012	3.301	-1.929	-0.882	0.014	-0.264	-0.796	-0.001
165	A	165	MET	0	0.010	0.004	2.049	-26.719	-20.628	14.426	-6.425	-14.091	-0.024
166	A	166	GLU	-1	-0.851	-0.912	2.057	-7.319	-6.863	6.016	-0.562	-5.910	0.019
167	A	167	LEU	0	-0.003	0.001	1.966	-24.025	-19.152	8.273	-4.915	-8.231	-0.056
168	A	168	PRO	0	0.010	-0.005	2.299	-3.799	-2.379	4.079	-0.820	-4.678	0.014
169	A	169	THR	0	-0.029	-0.021	4.930	-0.882	-0.696	-0.001	-0.013	-0.171	0.000
170	A	170	GLY	0	0.031	0.030	6.698	-0.215	-0.215	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	0.009	6.898	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.061	-0.043	4.719	-0.805	-0.554	-0.001	-0.006	-0.243	0.000
173	A	173	ALA	0	0.042	0.016	4.268	0.204	0.400	-0.001	-0.010	-0.185	0.000
174	A	174	GLY	0	0.027	0.000	6.352	-1.084	-1.084	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.003	7.839	0.122	0.122	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.757	-0.857	10.289	-0.873	-0.873	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.018	-0.024	12.698	-0.240	-0.240	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.931	-0.951	14.998	-0.672	-0.672	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.006	11.469	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.011	-0.014	11.122	-0.400	-0.400	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.004	4.550	-0.127	0.081	-0.001	-0.004	-0.202	0.000
182	A	182	TYR	0	-0.058	-0.015	9.578	0.478	0.478	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.022	8.381	-0.222	-0.222	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	-0.005	7.034	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.009	0.003	2.782	-1.020	0.012	0.121	-0.203	-0.950	0.000
186	A	186	VAL	0	0.042	0.017	3.698	-0.008	0.313	0.000	-0.052	-0.270	0.000
187	A	187	ASP	-1	-0.721	-0.805	2.248	-9.041	-7.175	1.434	-1.143	-2.158	-0.004
188	A	188	ARG	1	0.930	0.965	3.038	1.876	2.926	0.392	0.446	-1.889	-0.003
189	A	189	GLN	0	-0.018	-0.006	1.880	-19.211	-14.863	12.548	-5.213	-11.683	0.013
190	A	190	THR	0	-0.002	-0.017	2.796	-0.815	2.026	1.936	-0.499	-4.278	-0.001
191	A	191	ALA	0	-0.028	-0.008	2.871	-8.789	-3.877	4.583	-2.098	-7.396	-0.008
192	A	192	GLN	0	-0.026	-0.021	2.412	-4.550	-2.782	4.039	-0.691	-5.116	-0.004
193	A	193	ALA	0	0.001	0.007	3.323	0.509	1.502	0.045	-0.409	-0.629	-0.003
194	A	194	ALA	0	0.018	0.012	5.940	-0.854	-0.854	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.001	-0.008	7.019	0.186	0.186	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.016	-0.002	10.746	0.155	0.155	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.788	-0.874	12.845	0.172	0.172	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.047	14.344	0.038	0.038	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.007	18.020	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.008	18.164	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.031	21.842	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.010	24.801	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.007	22.044	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.023	24.961	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.007	27.283	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.015	28.410	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.016	28.089	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.007	30.129	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.001	-0.023	33.031	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.015	31.897	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.013	0.003	33.677	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.008	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.026	-0.007	36.047	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.048	34.421	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.005	37.757	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.882	-0.941	35.819	0.151	0.151	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.933	0.942	38.377	-0.093	-0.093	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.021	35.755	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.006	0.004	36.288	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.003	0.018	39.054	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.047	-0.032	39.445	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.961	0.971	42.899	-0.087	-0.087	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.052	-0.006	41.415	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	0.013	41.337	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.023	36.543	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.001	-0.017	38.423	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.063	0.018	32.080	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	-0.004	33.495	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.832	-0.902	33.858	0.055	0.055	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.033	-0.017	29.366	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.038	0.006	29.596	0.019	0.019	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.011	0.009	29.277	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.030	-0.011	30.471	0.013	0.013	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.002	-0.001	27.151	0.018	0.018	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.000	25.122	0.015	0.015	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.972	25.007	-0.159	-0.159	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.039	-0.028	25.616	0.018	0.018	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	-0.001	18.391	0.008	0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.005	-0.011	21.237	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.887	19.735	0.032	0.032	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.014	22.846	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.024	-0.021	25.826	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.000	-0.039	27.122	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.003	-0.024	29.908	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.803	-0.881	29.174	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.004	25.286	0.022	0.022	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.012	30.038	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.904	33.647	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.018	29.040	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.017	30.701	0.010	0.010	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.016	0.017	33.605	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.018	35.131	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.021	0.014	32.478	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.022	36.934	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.017	39.095	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.011	38.685	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.055	38.962	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.019	41.933	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.005	39.696	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.049	39.936	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.073	0.029	34.403	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.016	36.069	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.816	-0.899	37.965	0.057	0.057	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.036	-0.005	34.516	0.011	0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.035	33.835	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.018	34.830	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.019	-0.017	36.660	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	-0.002	28.928	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.936	0.973	32.687	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.869	-0.948	34.113	0.117	0.117	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.000	32.495	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.012	27.926	0.014	0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.030	31.282	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.063	-0.035	33.885	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.036	32.343	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.030	-0.023	31.293	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.083	-0.050	34.382	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.026	0.013	35.109	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.915	0.983	36.291	-0.140	-0.140	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.006	32.289	0.010	0.010	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.006	32.276	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.007	30.848	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.006	0.001	30.153	0.011	0.011	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	0.008	27.291	0.024	0.024	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.035	-0.001	28.513	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.007	23.385	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.013	0.005	26.554	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.793	-0.872	22.769	0.254	0.254	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.818	20.437	0.164	0.164	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.881	17.244	0.147	0.147	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.049	-0.026	21.838	0.007	0.007	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.001	-0.004	23.464	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.002	25.941	0.015	0.015	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.019	27.353	0.009	0.009	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.661	-0.778	24.555	0.089	0.089	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.018	0.017	27.949	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.053	0.030	30.841	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.827	0.931	25.118	-0.101	-0.101	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.032	-0.035	27.254	0.014	0.014	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.067	-0.040	31.287	0.010	0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.076	-0.049	34.636	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.013	0.008	33.965	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.018	-0.006	32.049	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.033	-0.014	31.578	0.011	0.011	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.060	-0.043	27.463	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.812	-0.879	28.966	0.123	0.123	0.000	0.000	0.000	0.000
308	A	501	HOH	0	-0.011	-0.010	23.862	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	510	HOH	0	-0.003	-0.005	9.136	0.237	0.237	0.000	0.000	0.000	0.000
310	A	515	HOH	0	-0.003	-0.021	11.503	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	518	HOH	0	-0.005	-0.009	3.892	-0.814	-0.707	0.000	-0.029	-0.078	0.000
312	A	522	HOH	0	-0.044	-0.049	14.831	0.005	0.005	0.000	0.000	0.000	0.000
313	A	523	HOH	0	-0.017	-0.025	22.678	0.009	0.009	0.000	0.000	0.000	0.000
314	A	524	HOH	0	-0.014	-0.025	4.888	-0.375	-0.342	-0.001	-0.001	-0.032	0.000
315	A	525	HOH	0	-0.018	-0.016	10.207	0.034	0.034	0.000	0.000	0.000	0.000
316	A	527	HOH	0	-0.042	-0.044	22.837	0.004	0.004	0.000	0.000	0.000	0.000
317	A	530	HOH	0	-0.039	-0.029	9.779	0.000	0.000	0.000	0.000	0.000	0.000
318	A	531	HOH	0	-0.009	-0.004	24.525	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	532	HOH	0	-0.009	-0.016	9.135	0.076	0.076	0.000	0.000	0.000	0.000
320	A	535	HOH	0	-0.062	-0.051	22.811	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	540	HOH	0	-0.020	-0.037	25.615	0.001	0.001	0.000	0.000	0.000	0.000
322	A	546	HOH	0	-0.021	-0.027	8.080	-0.164	-0.164	0.000	0.000	0.000	0.000
323	A	553	HOH	0	0.022	-0.002	17.499	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	556	HOH	0	-0.035	-0.022	33.281	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	558	HOH	0	-0.031	-0.024	7.789	0.107	0.107	0.000	0.000	0.000	0.000
326	A	560	HOH	0	-0.021	-0.016	10.924	0.087	0.087	0.000	0.000	0.000	0.000
327	A	562	HOH	0	-0.010	-0.009	10.181	-0.083	-0.083	0.000	0.000	0.000	0.000
328	A	570	HOH	0	-0.009	-0.009	25.932	0.003	0.003	0.000	0.000	0.000	0.000
329	A	571	HOH	0	-0.003	-0.002	27.517	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	572	HOH	0	0.001	-0.006	22.441	0.008	0.008	0.000	0.000	0.000	0.000
331	A	573	HOH	0	0.007	-0.005	1.728	-10.726	-16.012	13.030	-4.445	-3.300	0.031
332	A	582	HOH	0	0.032	0.018	39.277	0.002	0.002	0.000	0.000	0.000	0.000
333	A	583	HOH	0	-0.007	-0.001	23.636	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	590	HOH	0	-0.017	-0.016	19.806	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	594	HOH	0	-0.008	-0.009	24.958	0.005	0.005	0.000	0.000	0.000	0.000
336	A	604	HOH	0	0.047	0.025	23.614	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	611	HOH	0	-0.003	-0.008	25.552	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:401:SV6 )