FMO DATABASE

FMODB ID: N3QZQ

Calculation Name: 7C7P-A-Xray162

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: 7C7P

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-10-05

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	327
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4457441.225388
FMO2-HF: Nuclear repulsion	4332685.642703
FMO2-HF: Total energy	-124755.582686
FMO2-MP2: Total energy	-125106.122938

3D Structure

Snapshot

Ligand structure

SV6

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302)

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.
-131.2545	-91.5920	90.0372	-33.5432	-96.1565	0.0687

Interactive mode: IFIE and PIEDA for fragment #302(A:401:SV6 )

Summations of interaction energy for fragment #302(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.
-131.422	-91.573	90.038	-33.594	-96.291	-0.071

Interaction energy analysis for fragmet #302(A:401:SV6 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.181 / q_NPA : -0.156

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	0.864	0.920	36.461	-0.201	-0.201	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.032	0.029	33.023	0.015	0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.055	0.015	27.459	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.922	0.959	25.669	-0.346	-0.346	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.967	20.040	-0.265	-0.265	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	0.014	22.543	0.052	0.052	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.004	19.765	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.023	-0.022	21.466	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.002	-0.006	21.493	0.072	0.072	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.018	17.995	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.012	0.018	19.233	0.086	0.086	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.836	0.905	21.006	-0.500	-0.500	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.054	0.032	15.319	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.839	-0.902	16.320	1.247	1.247	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.063	-0.011	16.907	0.069	0.069	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.023	17.049	-0.133	-0.133	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.022	10.633	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.007	11.668	-0.239	-0.239	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.040	0.029	7.555	0.679	0.679	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.018	7.666	-0.494	-0.494	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.026	0.015	6.758	0.402	0.402	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	0.001	7.051	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.023	0.016	7.495	-0.071	-0.071	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.017	6.727	0.092	0.092	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	-0.002	2.418	-1.235	-0.510	0.877	-0.267	-1.336	0.000
26	A	26	THR	0	0.001	-0.015	2.472	0.003	0.731	0.260	-0.310	-0.679	-0.002
27	A	27	LEU	0	-0.037	-0.014	2.469	-6.670	-3.046	3.135	-2.216	-4.543	-0.023
28	A	28	ASN	0	-0.029	-0.022	3.770	-3.467	-3.202	0.008	-0.032	-0.241	0.000
29	A	29	GLY	0	0.005	-0.006	7.162	0.227	0.227	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.008	10.391	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.013	13.816	-0.153	-0.153	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.009	16.717	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.900	20.071	0.466	0.466	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.911	21.699	0.477	0.477	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.015	17.633	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.011	0.003	12.774	0.077	0.077	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.009	0.002	13.671	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.003	8.662	0.200	0.200	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.060	0.032	5.257	-0.803	-0.803	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.802	0.883	6.908	1.894	1.894	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.019	-0.007	1.860	-14.263	-15.528	11.515	-4.138	-6.111	0.013
42	A	42	VAL	0	-0.015	-0.007	5.260	-0.170	0.106	-0.001	-0.005	-0.269	0.000
43	A	43	ILE	0	-0.038	-0.029	6.785	-0.435	-0.435	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.031	0.004	5.778	-0.344	-0.344	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.037	-0.026	7.602	0.347	0.347	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	-0.018	7.018	-0.331	-0.331	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.984	-0.985	7.883	-0.574	-0.574	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.856	-0.909	8.312	-1.089	-1.089	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.072	0.038	2.132	-1.431	-0.779	3.849	-0.614	-3.887	-0.002
50	A	50	LEU	0	-0.034	-0.003	3.775	-1.552	-1.096	0.005	-0.123	-0.339	-0.001
51	A	51	ASN	0	0.004	-0.011	6.239	-0.507	-0.507	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.065	0.055	5.654	0.348	0.348	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.020	0.011	8.483	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.065	-0.015	4.399	0.241	0.384	-0.001	-0.006	-0.136	0.000
55	A	55	GLU	-1	-0.881	-0.948	10.959	-0.680	-0.680	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.903	14.664	-0.379	-0.379	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.020	0.005	9.803	0.111	0.111	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.017	13.348	0.146	0.146	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.045	-0.010	14.738	0.095	0.095	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.782	0.864	16.513	0.408	0.408	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.840	0.942	11.969	0.046	0.046	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.014	-0.010	17.545	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.017	17.249	0.041	0.041	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.002	-0.007	17.114	0.094	0.094	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.040	-0.020	14.162	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.008	11.581	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.012	11.258	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.009	11.187	0.179	0.179	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.008	0.011	12.009	-0.132	-0.132	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.037	13.177	0.221	0.221	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.004	-0.001	15.488	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.047	-0.028	16.031	0.060	0.060	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.009	18.384	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.016	-0.004	16.436	0.086	0.086	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	-0.009	16.617	-0.066	-0.066	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.904	0.939	17.933	-0.370	-0.370	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.020	15.602	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.088	-0.051	19.017	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	-0.013	20.524	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.004	0.007	16.865	0.149	0.149	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.058	-0.017	17.335	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.041	0.041	11.778	0.088	0.088	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.008	0.021	14.058	0.029	0.029	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.052	-0.030	12.723	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.033	-0.013	7.521	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.009	8.538	0.229	0.229	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.015	11.031	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.943	12.731	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.004	12.754	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.929	16.950	-0.353	-0.353	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.018	-0.012	17.470	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.850	-0.932	20.622	0.461	0.461	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.028	0.001	22.085	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.005	22.215	0.048	0.048	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.016	-0.017	19.244	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.006	22.209	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.906	0.964	20.225	-0.933	-0.933	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.009	0.015	22.331	0.073	0.073	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	0.000	21.753	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.874	0.923	24.722	-0.392	-0.392	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.040	-0.036	21.846	0.045	0.045	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.973	23.400	-0.302	-0.302	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.007	18.580	0.082	0.082	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.010	20.084	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.788	0.876	13.162	0.600	0.600	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.016	-0.013	16.517	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.020	0.002	17.707	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	-0.014	15.675	0.057	0.057	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.013	-0.008	17.597	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.011	0.027	19.559	0.087	0.087	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.048	-0.051	19.045	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.006	-0.002	13.388	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.004	17.513	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.009	10.888	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.010	0.006	13.380	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.045	9.473	0.407	0.407	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	-0.013	8.536	-0.876	-0.876	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.017	0.001	5.528	1.940	1.940	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.021	6.032	-0.731	-0.731	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.011	0.006	7.685	-0.611	-0.611	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.054	-0.018	10.028	-0.502	-0.502	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.021	0.004	11.314	0.436	0.436	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.102	-0.041	11.638	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.008	13.419	-0.275	-0.275	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.010	0.000	14.314	0.199	0.199	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.010	-0.006	9.521	-0.223	-0.223	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.015	-0.002	16.201	0.132	0.132	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.016	0.003	13.180	0.065	0.065	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.019	15.880	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.029	12.562	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.720	0.827	12.769	0.223	0.223	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.063	0.029	14.374	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.064	-0.012	10.583	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.015	10.270	-0.237	-0.237	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.037	-0.018	7.125	-0.175	-0.175	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	-0.001	9.530	0.258	0.258	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.926	0.957	10.248	0.038	0.038	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.022	9.045	0.143	0.143	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.025	8.731	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	0.003	4.369	0.476	0.652	-0.001	-0.011	-0.163	0.000
141	A	141	LEU	0	0.078	0.055	3.740	-1.472	-1.013	0.007	-0.107	-0.359	0.000
142	A	142	ASN	0	0.034	0.002	2.445	-2.344	1.964	3.553	-2.523	-5.337	-0.024
143	A	143	GLY	0	0.038	0.020	2.087	-5.725	-7.322	8.640	-2.347	-4.696	0.026
144	A	144	SER	0	0.041	0.026	2.944	-0.705	-3.534	1.339	3.979	-2.489	0.002
146	A	146	GLY	0	0.052	0.008	3.735	-7.091	-0.957	0.022	-3.345	-2.810	0.001
147	A	147	SER	0	-0.067	-0.036	6.580	-1.682	-1.682	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.007	-0.015	8.629	-0.423	-0.423	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.043	-0.020	12.108	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.003	-0.035	14.484	-0.083	-0.083	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.040	0.025	18.224	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.060	-0.033	21.577	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.802	-0.897	24.752	0.307	0.307	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.028	-0.015	27.854	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.831	-0.917	28.476	0.413	0.413	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.059	-0.026	25.866	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.007	20.083	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.005	22.281	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.051	0.024	16.519	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.016	0.010	16.588	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.006	0.027	7.728	-0.356	-0.356	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.015	0.032	8.832	0.375	0.375	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.048	0.023	3.389	-2.364	-1.483	0.013	-0.141	-0.753	0.000
164	A	164	HIS	0	-0.053	-0.026	3.354	1.286	1.982	0.010	-0.097	-0.609	0.000
165	A	165	MET	0	-0.018	-0.013	2.175	-12.340	-6.265	11.065	-4.769	-12.371	-0.002
166	A	166	GLU	-1	-0.857	-0.906	2.118	-6.992	-5.679	5.328	-0.676	-5.965	0.016
167	A	167	LEU	0	0.000	0.003	1.879	-26.271	-23.759	14.406	-6.798	-10.120	-0.073
168	A	168	PRO	0	0.045	0.010	2.487	-1.233	1.978	4.389	-0.874	-6.726	0.014
169	A	169	THR	0	-0.056	-0.031	3.432	-1.063	-1.065	0.130	0.352	-0.480	0.003
170	A	170	GLY	0	0.033	0.026	5.832	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.014	7.299	0.080	0.080	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.034	4.382	-0.845	-0.558	-0.001	-0.010	-0.276	0.000
173	A	173	ALA	0	0.039	0.015	4.394	-0.062	0.123	-0.001	-0.009	-0.175	0.000
174	A	174	GLY	0	0.020	-0.002	6.520	0.133	0.133	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.007	8.065	-0.236	-0.236	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.741	-0.855	10.545	0.131	0.131	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	-0.002	12.821	0.058	0.058	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.886	-0.904	15.080	0.044	0.044	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.016	11.347	-0.090	-0.090	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	-0.006	11.230	-0.218	-0.218	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.082	0.018	4.747	0.020	0.205	-0.001	-0.003	-0.180	0.000
182	A	182	TYR	0	-0.089	-0.020	10.119	0.132	0.132	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.071	0.025	8.823	-0.302	-0.302	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.043	-0.025	7.428	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.049	-0.007	3.579	-0.716	-0.163	0.010	-0.078	-0.485	0.000
186	A	186	VAL	0	0.019	-0.004	3.862	0.624	0.886	-0.001	-0.037	-0.224	0.000
187	A	187	ASP	-1	-0.654	-0.775	2.332	-5.778	-4.483	0.890	-0.691	-1.494	-0.001
188	A	188	ARG	1	0.857	0.936	2.988	2.321	3.522	0.423	0.098	-1.722	-0.003
189	A	189	GLN	0	0.002	-0.020	1.925	-22.269	-18.066	13.407	-5.434	-12.176	0.016
190	A	190	THR	0	-0.020	-0.002	3.072	1.867	1.838	0.130	0.932	-1.033	-0.001
191	A	191	ALA	0	0.001	-0.009	2.630	-4.782	-2.642	0.788	-1.081	-1.847	-0.014
192	A	192	GLN	0	0.031	0.008	2.191	-1.716	-0.396	5.627	-1.700	-5.248	-0.008
193	A	193	ALA	0	-0.017	-0.001	2.956	-1.305	-0.186	0.218	-0.462	-0.875	-0.008
194	A	194	ALA	0	0.025	0.014	5.471	-0.114	-0.114	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.010	6.901	0.192	0.192	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.012	-0.014	10.650	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.900	13.020	-0.409	-0.409	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.039	14.439	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.042	-0.013	18.162	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.013	0.001	18.458	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.026	22.117	0.044	0.044	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.009	0.001	24.864	0.024	0.024	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.005	22.391	0.019	0.019	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.015	25.240	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	-0.003	27.628	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.020	28.877	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.006	0.009	28.086	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	-0.002	30.212	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.001	-0.024	33.438	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.043	0.019	31.633	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.011	33.421	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.035	-0.009	34.852	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.034	-0.006	35.778	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.110	-0.067	34.154	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.006	0.005	37.492	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.906	-0.955	36.228	0.083	0.083	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.982	0.961	39.094	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.050	-0.021	35.221	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.034	0.018	36.609	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	-0.005	38.902	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.018	-0.029	39.352	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.891	0.951	42.779	0.019	0.019	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.036	-0.023	41.585	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.015	40.863	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.071	-0.037	35.929	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.007	-0.015	37.938	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.090	0.041	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.014	0.002	33.189	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.802	-0.859	33.225	-0.116	-0.116	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.030	-0.015	29.467	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.051	0.015	29.079	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	-0.009	28.750	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.053	-0.031	29.939	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.049	0.026	27.443	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.010	24.758	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.871	0.944	24.461	0.147	0.147	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.007	0.000	25.342	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.016	18.693	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	-0.011	21.016	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.848	-0.883	19.576	-0.378	-0.378	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.014	22.662	0.038	0.038	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	0.003	25.512	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.024	0.000	26.837	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.014	-0.045	29.647	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.844	-0.912	29.035	-0.111	-0.111	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.022	0.006	25.073	0.022	0.022	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.009	30.073	0.019	0.019	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.909	33.638	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.048	-0.016	28.634	0.017	0.017	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.016	30.923	0.019	0.019	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.012	0.019	34.052	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.021	35.922	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.033	0.026	33.005	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.059	-0.030	37.411	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.001	-0.010	39.435	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.052	-0.016	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.054	-0.049	38.926	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.021	0.005	42.168	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	-0.002	39.872	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.082	0.069	40.175	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.025	34.736	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.019	-0.022	35.874	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.814	-0.895	37.975	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.004	0.017	34.739	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.079	-0.044	33.819	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.008	0.006	34.595	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	0.008	36.539	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.022	0.018	28.908	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.937	32.519	0.076	0.076	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.880	-0.925	33.747	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.021	32.478	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.017	27.687	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.115	-0.049	31.119	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.001	0.009	33.970	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.033	0.037	32.058	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.010	-0.010	30.472	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.081	-0.042	34.690	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.000	35.036	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.896	0.971	36.115	-0.047	-0.047	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.037	-0.025	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.039	0.028	31.654	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.019	-0.005	30.263	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.008	29.413	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.014	25.530	0.012	0.012	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.005	27.832	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.011	23.470	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.008	26.731	0.016	0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.802	-0.863	23.183	0.168	0.168	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.825	20.753	-0.073	-0.073	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.756	-0.843	17.412	0.102	0.102	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.013	21.705	0.060	0.060	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.038	0.032	23.870	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.002	26.346	0.020	0.020	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.015	0.008	27.935	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.749	-0.855	24.322	0.282	0.282	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.041	-0.020	27.743	0.021	0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	-0.002	30.607	0.008	0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.867	0.949	23.828	-0.377	-0.377	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.007	0.004	26.972	0.025	0.025	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.103	-0.051	31.132	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.949	-0.957	34.355	0.186	0.186	0.000	0.000	0.000	0.000
303	A	402	CL	0	-0.882	-0.931	22.545	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	529	HOH	0	-0.024	-0.023	3.461	-1.000	-0.843	0.002	-0.049	-0.110	0.000
305	A	535	HOH	0	-0.032	-0.030	4.544	0.491	0.521	-0.001	-0.002	-0.027	0.000
306	A	550	HOH	0	-0.053	-0.046	17.286	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	552	HOH	0	-0.006	-0.008	8.553	0.277	0.277	0.000	0.000	0.000	0.000
308	A	557	HOH	0	-0.006	-0.005	21.996	0.019	0.019	0.000	0.000	0.000	0.000
309	A	565	HOH	0	-0.054	-0.050	21.324	0.000	0.000	0.000	0.000	0.000	0.000
310	A	566	HOH	0	-0.019	-0.028	16.856	0.021	0.021	0.000	0.000	0.000	0.000
311	A	582	HOH	0	-0.049	-0.051	24.959	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	583	HOH	0	-0.050	-0.052	14.945	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	599	HOH	0	-0.015	-0.028	11.438	0.037	0.037	0.000	0.000	0.000	0.000
314	A	607	HOH	0	-0.019	-0.027	8.124	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	615	HOH	0	0.010	-0.005	17.770	0.048	0.048	0.000	0.000	0.000	0.000
316	A	618	HOH	0	-0.023	-0.024	24.203	0.001	0.001	0.000	0.000	0.000	0.000
317	A	621	HOH	0	0.000	-0.019	9.804	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	625	HOH	0	-0.021	-0.031	6.481	0.017	0.017	0.000	0.000	0.000	0.000
319	A	628	HOH	0	-0.037	-0.045	39.402	0.002	0.002	0.000	0.000	0.000	0.000
320	A	633	HOH	0	-0.029	-0.019	10.451	-0.068	-0.068	0.000	0.000	0.000	0.000
321	A	643	HOH	0	-0.017	-0.034	25.817	0.010	0.010	0.000	0.000	0.000	0.000
322	A	646	HOH	0	-0.016	-0.030	19.789	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	651	HOH	0	-0.016	-0.017	23.302	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	663	HOH	0	-0.010	-0.012	22.372	0.025	0.025	0.000	0.000	0.000	0.000
325	A	689	HOH	0	-0.016	-0.021	25.257	0.007	0.007	0.000	0.000	0.000	0.000
326	A	705	HOH	0	-0.018	-0.020	24.948	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	729	HOH	0	-0.035	-0.037	17.733	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #302(A:401:SV6 )