FMO DATABASE

FMODB ID: PL7K9

Calculation Name: 2V16-C-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: methyl (3r)-1-[(5s,6s,8r)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2h-quinoline-3-carboxylate

ligand 3-letter code: C47

PDB ID: 2V16

Chain ID: C

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	C47=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5243502.456704
FMO2-HF: Nuclear repulsion	5112630.836073
FMO2-HF: Total energy	-130871.620631
FMO2-MP2: Total energy	-131250.83212

3D Structure

Snapshot

Ligand structure

C47

Ligand Interaction

Ligand binding energy

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.
-397.216	-348.316	109.328	-53.345	-104.874	0.280

Interactive mode: IFIE and PIEDA for fragment #331(C:1327:C47)

Summations of interaction energy for fragment #331(C:1327:C47)

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.
-397.216	-348.316	109.328	-53.345	-104.874	-0.28

Interaction energy analysis for fragmet #331(C:1327:C47)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.721 / q_NPA : 0.826

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	C	2	SER	1	0.844	0.921	18.866	15.229	15.229	0.000	0.000	0.000	0.000
2	C	3	SER	0	0.079	0.053	15.283	-0.366	-0.366	0.000	0.000	0.000	0.000
3	C	4	VAL	0	0.013	0.014	11.921	0.790	0.790	0.000	0.000	0.000	0.000
4	C	5	ILE	0	-0.014	-0.019	12.408	-0.097	-0.097	0.000	0.000	0.000	0.000
5	C	6	LEU	0	-0.064	-0.022	6.346	-0.161	-0.161	0.000	0.000	0.000	0.000
6	C	7	THR	0	-0.076	-0.063	8.879	1.213	1.213	0.000	0.000	0.000	0.000
7	C	8	ASN	0	0.037	0.020	6.872	-2.165	-2.165	0.000	0.000	0.000	0.000
8	C	9	TYR	0	0.036	0.028	5.792	1.145	1.145	0.000	0.000	0.000	0.000
9	C	10	MET	0	0.063	0.040	6.682	-1.588	-1.588	0.000	0.000	0.000	0.000
10	C	11	ASP	-1	-0.798	-0.850	6.887	-20.221	-20.221	0.000	0.000	0.000	0.000
11	C	12	THR	0	-0.098	-0.095	4.326	-2.907	-2.481	0.000	-0.035	-0.390	0.000
12	C	13	GLN	0	0.024	-0.002	2.077	-11.455	-8.512	9.081	-4.327	-7.697	-0.014
13	C	14	TYR	0	-0.117	-0.066	2.633	-0.282	1.543	0.556	-0.326	-2.054	0.003
14	C	15	TYR	0	-0.041	-0.057	4.098	-2.076	-1.800	0.000	-0.031	-0.244	0.000
15	C	16	GLY	0	0.050	0.033	6.815	1.761	1.761	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.972	-0.968	10.028	-17.315	-17.315	0.000	0.000	0.000	0.000
17	C	18	ILE	0	-0.059	-0.038	12.629	0.374	0.374	0.000	0.000	0.000	0.000
18	C	19	GLY	0	-0.035	-0.009	15.310	0.094	0.094	0.000	0.000	0.000	0.000
19	C	20	ILE	0	0.037	0.012	14.192	0.071	0.071	0.000	0.000	0.000	0.000
20	C	21	GLY	0	-0.025	-0.026	18.163	0.472	0.472	0.000	0.000	0.000	0.000
21	C	22	THR	0	-0.061	-0.012	21.638	0.072	0.072	0.000	0.000	0.000	0.000
22	C	23	PRO	0	0.045	0.048	25.091	0.338	0.338	0.000	0.000	0.000	0.000
23	C	24	PRO	0	0.035	-0.027	21.430	-0.143	-0.143	0.000	0.000	0.000	0.000
24	C	25	GLN	0	-0.036	0.010	18.687	-0.143	-0.143	0.000	0.000	0.000	0.000
25	C	26	THR	0	0.017	-0.011	16.494	-0.245	-0.245	0.000	0.000	0.000	0.000
26	C	27	PHE	0	-0.068	-0.029	12.603	-0.242	-0.242	0.000	0.000	0.000	0.000
27	C	28	LYS	1	1.113	1.065	9.299	17.755	17.755	0.000	0.000	0.000	0.000
28	C	29	VAL	0	-0.107	-0.068	7.503	-0.691	-0.691	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.038	0.022	2.240	-1.572	0.713	1.718	-0.867	-3.135	0.002
30	C	31	PHE	0	-0.047	0.007	5.627	-0.114	-0.114	0.000	0.000	0.000	0.000
31	C	32	ASP	-1	-0.665	-0.828	1.807	-125.044	-122.585	13.337	-8.255	-7.540	-0.102
32	C	33	THR	0	-0.013	0.020	5.004	1.976	2.177	-0.001	-0.018	-0.182	0.000
33	C	34	GLY	0	0.043	0.024	2.424	2.064	3.162	2.469	-1.697	-1.870	0.010
34	C	35	SER	0	-0.119	-0.098	1.892	3.220	4.094	6.229	-1.810	-5.293	-0.008
35	C	36	SER	0	-0.004	-0.063	3.542	1.869	2.308	0.009	-0.017	-0.431	0.000
36	C	37	ASN	0	-0.004	0.014	4.189	2.615	2.832	0.000	-0.010	-0.206	0.000
37	C	38	VAL	0	0.019	0.025	6.039	-2.692	-2.692	0.000	0.000	0.000	0.000
38	C	39	TRP	0	-0.047	0.005	4.191	3.071	3.419	0.000	-0.020	-0.327	0.000
39	C	40	VAL	0	0.043	-0.008	8.773	-1.405	-1.405	0.000	0.000	0.000	0.000
40	C	41	PRO	0	0.021	0.010	10.029	0.597	0.597	0.000	0.000	0.000	0.000
41	C	42	SER	0	-0.073	0.036	12.640	0.971	0.971	0.000	0.000	0.000	0.000
42	C	43	SER	0	0.049	0.010	16.224	0.161	0.161	0.000	0.000	0.000	0.000
43	C	44	LYS	1	1.026	0.972	18.928	12.806	12.806	0.000	0.000	0.000	0.000
44	C	52	CYS	0	-0.166	-0.096	9.840	-0.103	-0.103	0.000	0.000	0.000	0.000
45	C	46	SER	0	0.017	0.062	16.696	0.546	0.546	0.000	0.000	0.000	0.000
46	C	47	ARG	1	0.944	0.918	15.689	10.993	10.993	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.071	-0.037	16.655	0.277	0.277	0.000	0.000	0.000	0.000
48	C	49	TYR	0	-0.021	-0.003	11.586	-0.027	-0.027	0.000	0.000	0.000	0.000
49	C	50	THR	0	0.042	-0.003	9.862	-0.028	-0.028	0.000	0.000	0.000	0.000
50	C	51	ALA	0	0.103	0.041	7.735	0.255	0.255	0.000	0.000	0.000	0.000
51	C	53	VAL	0	-0.041	-0.023	13.211	0.733	0.733	0.000	0.000	0.000	0.000
52	C	54	TYR	0	-0.058	-0.026	10.994	0.656	0.656	0.000	0.000	0.000	0.000
53	C	55	HIS	0	-0.024	0.005	5.829	0.725	0.725	0.000	0.000	0.000	0.000
54	C	56	LYS	1	0.830	0.915	11.509	15.792	15.792	0.000	0.000	0.000	0.000
55	C	57	LEU	0	-0.008	0.000	13.918	-0.737	-0.737	0.000	0.000	0.000	0.000
56	C	58	PHE	0	-0.025	-0.006	16.043	0.232	0.232	0.000	0.000	0.000	0.000
57	C	59	ASP	-1	-0.819	-0.885	17.683	-11.426	-11.426	0.000	0.000	0.000	0.000
58	C	60	ALA	0	0.042	0.021	21.042	0.080	0.080	0.000	0.000	0.000	0.000
59	C	61	SER	0	-0.139	-0.080	22.145	0.320	0.320	0.000	0.000	0.000	0.000
60	C	62	ASP	-1	-0.912	-0.959	23.975	-10.797	-10.797	0.000	0.000	0.000	0.000
61	C	63	SER	0	-0.040	-0.013	23.007	0.312	0.312	0.000	0.000	0.000	0.000
62	C	64	SER	0	-0.071	-0.058	25.218	0.249	0.249	0.000	0.000	0.000	0.000
63	C	65	SER	0	-0.086	-0.066	23.911	0.363	0.363	0.000	0.000	0.000	0.000
64	C	66	TYR	0	0.024	0.021	19.430	-0.181	-0.181	0.000	0.000	0.000	0.000
65	C	67	LYS	1	0.817	0.900	21.473	11.592	11.592	0.000	0.000	0.000	0.000
66	C	68	HIS	0	0.041	0.040	19.728	-0.694	-0.694	0.000	0.000	0.000	0.000
67	C	69	ASN	0	-0.008	0.003	16.322	-0.132	-0.132	0.000	0.000	0.000	0.000
68	C	70	GLY	0	-0.011	-0.013	17.289	0.481	0.481	0.000	0.000	0.000	0.000
69	C	71	THR	0	-0.054	-0.027	14.799	0.023	0.023	0.000	0.000	0.000	0.000
70	C	72	GLU	-1	-0.763	-0.884	12.411	-15.968	-15.968	0.000	0.000	0.000	0.000
71	C	73	LEU	0	-0.042	0.011	6.800	-0.326	-0.326	0.000	0.000	0.000	0.000
72	C	74	THR	0	-0.010	-0.026	7.782	0.132	0.132	0.000	0.000	0.000	0.000
73	C	75	LEU	0	-0.011	0.002	3.807	-0.706	-0.283	0.006	-0.066	-0.363	0.000
74	C	76	ARG	1	0.877	0.927	2.993	19.261	19.924	0.059	-0.196	-0.526	0.000
75	C	77	TYR	0	0.063	0.021	2.099	-10.111	-5.932	15.689	-5.515	-14.353	-0.006
76	C	78	SER	0	-0.027	-0.051	2.158	-8.309	-6.641	4.890	-1.605	-4.953	0.025
77	C	79	THR	0	-0.055	-0.022	2.549	-7.984	-4.626	0.903	-1.456	-2.805	0.006
78	C	80	GLY	0	0.126	0.082	4.498	0.851	1.186	-0.001	-0.025	-0.310	0.000
79	C	81	THR	0	-0.089	-0.051	5.404	-0.744	-0.744	0.000	0.000	0.000	0.000
80	C	82	VAL	0	0.036	0.028	6.867	0.824	0.824	0.000	0.000	0.000	0.000
81	C	83	SER	0	-0.034	-0.041	8.217	-0.643	-0.643	0.000	0.000	0.000	0.000
82	C	84	GLY	0	0.060	0.033	10.799	-0.071	-0.071	0.000	0.000	0.000	0.000
83	C	85	PHE	0	-0.043	-0.003	11.472	-0.570	-0.570	0.000	0.000	0.000	0.000
84	C	86	LEU	0	-0.006	0.010	10.690	-0.532	-0.532	0.000	0.000	0.000	0.000
85	C	87	SER	0	-0.044	-0.028	13.843	0.834	0.834	0.000	0.000	0.000	0.000
86	C	88	GLN	0	0.012	-0.030	15.570	-0.317	-0.317	0.000	0.000	0.000	0.000
87	C	89	ASP	-1	-0.688	-0.797	17.870	-11.972	-11.972	0.000	0.000	0.000	0.000
88	C	90	ILE	0	-0.028	-0.013	18.993	-0.534	-0.534	0.000	0.000	0.000	0.000
89	C	91	ILE	0	0.007	-0.002	14.501	-0.330	-0.330	0.000	0.000	0.000	0.000
90	C	92	THR	0	-0.025	-0.004	18.541	0.363	0.363	0.000	0.000	0.000	0.000
91	C	93	VAL	0	0.045	-0.006	14.978	-0.857	-0.857	0.000	0.000	0.000	0.000
92	C	94	GLY	0	0.024	0.015	16.940	0.351	0.351	0.000	0.000	0.000	0.000
93	C	95	GLY	0	-0.025	-0.014	17.690	0.394	0.394	0.000	0.000	0.000	0.000
94	C	96	ILE	0	-0.025	0.000	19.829	0.627	0.627	0.000	0.000	0.000	0.000
95	C	97	THR	0	0.032	0.008	21.047	-0.589	-0.589	0.000	0.000	0.000	0.000
96	C	98	VAL	0	-0.040	-0.009	17.335	0.470	0.470	0.000	0.000	0.000	0.000
97	C	99	THR	0	-0.007	0.007	19.551	0.049	0.049	0.000	0.000	0.000	0.000
98	C	100	GLN	0	-0.026	-0.025	12.147	-0.203	-0.203	0.000	0.000	0.000	0.000
99	C	101	MET	0	0.004	0.024	13.504	0.643	0.643	0.000	0.000	0.000	0.000
100	C	102	PHE	0	-0.031	-0.016	11.236	-1.428	-1.428	0.000	0.000	0.000	0.000
101	C	103	GLY	0	0.040	0.016	10.231	0.974	0.974	0.000	0.000	0.000	0.000
102	C	104	GLU	-1	-0.766	-0.872	11.206	-15.348	-15.348	0.000	0.000	0.000	0.000
103	C	105	VAL	0	-0.042	-0.012	8.833	0.583	0.583	0.000	0.000	0.000	0.000
104	C	106	THR	0	-0.031	-0.062	12.244	0.529	0.529	0.000	0.000	0.000	0.000
105	C	107	GLU	-1	-0.879	-0.931	13.326	-13.922	-13.922	0.000	0.000	0.000	0.000
106	C	108	MET	0	0.020	0.001	7.800	-1.511	-1.511	0.000	0.000	0.000	0.000
107	C	109	PRO	0	-0.020	-0.013	8.598	0.658	0.658	0.000	0.000	0.000	0.000
108	C	110	ALA	0	0.034	0.016	7.231	-0.863	-0.863	0.000	0.000	0.000	0.000
109	C	111	LEU	0	-0.026	0.015	5.958	-0.805	-0.805	0.000	0.000	0.000	0.000
110	C	112	PRO	0	-0.007	-0.012	2.237	-1.331	0.082	1.819	-0.898	-2.334	0.008
111	C	113	PHE	0	0.039	-0.010	2.782	-5.554	-2.723	0.692	-1.063	-2.460	-0.010
112	C	114	MET	0	-0.034	0.015	3.697	0.457	0.579	0.000	0.049	-0.171	0.000
113	C	115	LEU	0	-0.070	-0.035	2.799	0.863	1.707	0.106	-0.159	-0.790	0.001
114	C	116	ALA	0	0.017	0.019	2.440	-7.418	-5.348	3.486	-1.878	-3.678	-0.009
115	C	117	GLU	-1	-0.819	-0.879	3.334	-18.199	-18.134	0.086	0.159	-0.311	0.001
116	C	118	PHE	0	-0.090	-0.034	2.521	-5.631	-1.963	4.859	-1.826	-6.701	0.012
117	C	119	ASP	-1	-0.776	-0.882	7.268	-18.213	-18.213	0.000	0.000	0.000	0.000
118	C	120	GLY	0	0.029	-0.011	6.919	0.586	0.586	0.000	0.000	0.000	0.000
119	C	121	VAL	0	-0.073	-0.017	2.457	-3.382	-2.763	0.696	-0.210	-1.104	0.000
120	C	122	VAL	0	0.031	0.012	5.699	3.401	3.401	0.000	0.000	0.000	0.000
121	C	123	GLY	0	0.016	0.009	6.021	-3.104	-3.104	0.000	0.000	0.000	0.000
122	C	124	MET	0	-0.033	-0.024	6.559	5.311	5.311	0.000	0.000	0.000	0.000
123	C	125	GLY	0	0.054	0.038	7.132	0.748	0.748	0.000	0.000	0.000	0.000
124	C	126	PHE	0	0.004	0.021	7.902	3.947	3.947	0.000	0.000	0.000	0.000
125	C	127	ILE	0	0.054	0.050	7.790	-1.883	-1.883	0.000	0.000	0.000	0.000
126	C	128	GLU	-1	-0.849	-0.914	8.984	-18.895	-18.895	0.000	0.000	0.000	0.000
127	C	129	GLN	0	-0.012	0.004	4.016	4.269	4.605	0.000	-0.023	-0.312	0.000
128	C	130	ALA	0	0.019	0.011	3.305	-5.334	-4.528	0.042	-0.386	-0.462	-0.003
129	C	131	ILE	0	-0.011	-0.008	2.379	1.833	1.500	2.289	-0.308	-1.647	0.003
130	C	132	GLY	0	0.035	0.006	5.072	0.221	0.244	-0.001	-0.004	-0.018	0.000
131	C	133	ARG	1	0.741	0.864	8.216	19.032	19.032	0.000	0.000	0.000	0.000
132	C	134	VAL	0	0.011	0.011	8.700	0.704	0.704	0.000	0.000	0.000	0.000
133	C	135	THR	0	0.025	0.008	9.543	-1.367	-1.367	0.000	0.000	0.000	0.000
134	C	136	PRO	0	0.026	0.028	8.823	0.159	0.159	0.000	0.000	0.000	0.000
135	C	137	ILE	0	0.060	0.026	10.950	1.403	1.403	0.000	0.000	0.000	0.000
136	C	138	PHE	0	0.021	0.000	13.098	1.251	1.251	0.000	0.000	0.000	0.000
137	C	139	ASP	-1	-0.752	-0.842	12.824	-19.670	-19.670	0.000	0.000	0.000	0.000
138	C	140	ASN	0	0.015	0.007	14.795	1.829	1.829	0.000	0.000	0.000	0.000
139	C	141	ILE	0	-0.028	-0.004	16.702	0.952	0.952	0.000	0.000	0.000	0.000
140	C	142	ILE	0	-0.026	-0.005	16.874	0.686	0.686	0.000	0.000	0.000	0.000
141	C	143	SER	0	-0.064	-0.044	18.616	0.922	0.922	0.000	0.000	0.000	0.000
142	C	144	GLN	0	-0.052	-0.033	21.154	0.373	0.373	0.000	0.000	0.000	0.000
143	C	145	GLY	0	-0.011	0.003	23.382	0.398	0.398	0.000	0.000	0.000	0.000
144	C	146	VAL	0	-0.043	-0.015	22.579	0.341	0.341	0.000	0.000	0.000	0.000
145	C	147	LEU	0	-0.008	-0.018	18.762	-0.351	-0.351	0.000	0.000	0.000	0.000
146	C	148	LYS	1	0.828	0.907	23.331	13.713	13.713	0.000	0.000	0.000	0.000
147	C	149	GLU	-1	-0.813	-0.889	22.641	-12.771	-12.771	0.000	0.000	0.000	0.000
148	C	150	ASP	-1	-0.811	-0.887	18.647	-15.301	-15.301	0.000	0.000	0.000	0.000
149	C	151	VAL	0	-0.030	-0.027	17.448	-0.730	-0.730	0.000	0.000	0.000	0.000
150	C	152	PHE	0	-0.022	-0.010	10.638	0.622	0.622	0.000	0.000	0.000	0.000
151	C	153	SER	0	0.014	-0.014	13.522	-0.113	-0.113	0.000	0.000	0.000	0.000
152	C	154	PHE	0	-0.022	-0.013	6.389	-0.527	-0.527	0.000	0.000	0.000	0.000
153	C	155	TYR	0	-0.038	-0.021	10.209	0.393	0.393	0.000	0.000	0.000	0.000
154	C	156	TYR	0	-0.051	-0.062	3.139	0.279	0.809	0.024	-0.175	-0.379	-0.001
155	C	157	ASN	0	0.034	0.036	8.572	0.873	0.873	0.000	0.000	0.000	0.000
156	C	158	ARG	1	0.820	0.878	9.751	15.292	15.292	0.000	0.000	0.000	0.000
157	C	159	ASP	-1	-0.850	-0.937	11.012	-17.423	-17.423	0.000	0.000	0.000	0.000
158	C	160	SER	0	-0.060	-0.040	12.163	0.953	0.953	0.000	0.000	0.000	0.000
159	C	161	GLU	-1	-0.901	-0.957	15.508	-12.262	-12.262	0.000	0.000	0.000	0.000
160	C	162	ASN	0	-0.061	-0.025	18.325	0.029	0.029	0.000	0.000	0.000	0.000
161	C	163	SER	0	-0.021	-0.016	18.933	0.385	0.385	0.000	0.000	0.000	0.000
162	C	164	GLN	0	-0.059	-0.032	19.181	0.300	0.300	0.000	0.000	0.000	0.000
163	C	165	SER	0	0.019	0.027	16.247	0.159	0.159	0.000	0.000	0.000	0.000
164	C	166	LEU	0	0.007	0.018	13.392	-0.324	-0.324	0.000	0.000	0.000	0.000
165	C	167	GLY	0	0.062	0.032	10.626	-0.130	-0.130	0.000	0.000	0.000	0.000
166	C	168	GLY	0	0.051	0.005	8.766	-1.374	-1.374	0.000	0.000	0.000	0.000
167	C	169	GLN	0	-0.033	-0.036	9.828	0.891	0.891	0.000	0.000	0.000	0.000
168	C	170	ILE	0	0.001	0.021	8.379	-1.216	-1.216	0.000	0.000	0.000	0.000
169	C	171	VAL	0	-0.042	-0.016	11.772	1.499	1.499	0.000	0.000	0.000	0.000
170	C	172	LEU	0	0.019	0.008	14.156	-0.944	-0.944	0.000	0.000	0.000	0.000
171	C	173	GLY	0	0.038	0.014	17.278	0.990	0.990	0.000	0.000	0.000	0.000
172	C	174	GLY	0	-0.046	-0.044	18.843	0.934	0.934	0.000	0.000	0.000	0.000
173	C	175	SER	0	0.007	0.004	17.411	-0.807	-0.807	0.000	0.000	0.000	0.000
174	C	176	ASP	-1	-0.799	-0.874	17.277	-13.302	-13.302	0.000	0.000	0.000	0.000
175	C	177	PRO	0	0.035	0.014	18.305	-0.389	-0.389	0.000	0.000	0.000	0.000
176	C	178	GLN	0	-0.064	-0.047	19.638	0.766	0.766	0.000	0.000	0.000	0.000
177	C	179	HIS	0	-0.050	-0.021	15.463	0.074	0.074	0.000	0.000	0.000	0.000
178	C	180	TYR	0	0.001	0.004	16.800	-0.299	-0.299	0.000	0.000	0.000	0.000
179	C	181	GLU	-1	-0.874	-0.912	18.708	-11.634	-11.634	0.000	0.000	0.000	0.000
180	C	182	GLY	0	0.002	0.000	21.206	-0.516	-0.516	0.000	0.000	0.000	0.000
181	C	183	ASN	0	-0.021	-0.011	23.982	0.225	0.225	0.000	0.000	0.000	0.000
182	C	184	PHE	0	0.001	-0.002	16.864	-0.327	-0.327	0.000	0.000	0.000	0.000
183	C	185	HIS	0	-0.037	-0.001	20.691	1.345	1.345	0.000	0.000	0.000	0.000
184	C	186	TYR	0	-0.026	-0.024	19.883	-0.602	-0.602	0.000	0.000	0.000	0.000
185	C	187	ILE	0	-0.022	-0.010	15.631	0.668	0.668	0.000	0.000	0.000	0.000
186	C	188	ASN	0	-0.002	0.001	17.253	-0.137	-0.137	0.000	0.000	0.000	0.000
187	C	189	LEU	0	-0.012	0.000	12.355	-0.561	-0.561	0.000	0.000	0.000	0.000
188	C	190	ILE	0	-0.036	-0.014	11.223	1.228	1.228	0.000	0.000	0.000	0.000
189	C	191	LYS	1	0.882	0.925	11.807	20.718	20.718	0.000	0.000	0.000	0.000
190	C	192	THR	0	0.043	0.028	13.202	-1.331	-1.331	0.000	0.000	0.000	0.000
191	C	193	GLY	0	-0.005	-0.024	11.158	0.460	0.460	0.000	0.000	0.000	0.000
192	C	194	VAL	0	0.017	-0.011	6.218	-1.775	-1.775	0.000	0.000	0.000	0.000
193	C	195	TRP	0	-0.021	0.007	7.917	3.389	3.389	0.000	0.000	0.000	0.000
194	C	196	GLN	0	-0.027	-0.004	6.540	-3.883	-3.883	0.000	0.000	0.000	0.000
195	C	197	ILE	0	0.011	0.007	9.096	2.384	2.384	0.000	0.000	0.000	0.000
196	C	198	GLN	0	-0.027	-0.021	12.268	-0.131	-0.131	0.000	0.000	0.000	0.000
197	C	199	MET	0	-0.002	0.009	13.120	-0.241	-0.241	0.000	0.000	0.000	0.000
198	C	200	LYS	1	0.843	0.916	15.913	14.440	14.440	0.000	0.000	0.000	0.000
199	C	201	GLY	0	0.065	0.036	17.987	0.702	0.702	0.000	0.000	0.000	0.000
200	C	202	VAL	0	-0.027	-0.029	15.916	-0.668	-0.668	0.000	0.000	0.000	0.000
201	C	203	SER	0	-0.009	-0.029	19.128	0.747	0.747	0.000	0.000	0.000	0.000
202	C	204	VAL	0	0.015	0.003	21.480	-0.550	-0.550	0.000	0.000	0.000	0.000
203	C	205	GLY	0	0.011	0.017	23.957	0.545	0.545	0.000	0.000	0.000	0.000
204	C	206	SER	0	-0.076	-0.045	26.310	0.164	0.164	0.000	0.000	0.000	0.000
205	C	207	SER	0	-0.048	-0.030	27.196	0.420	0.420	0.000	0.000	0.000	0.000
206	C	208	THR	0	-0.016	-0.006	22.136	-0.180	-0.180	0.000	0.000	0.000	0.000
207	C	209	LEU	0	-0.031	0.003	22.536	0.472	0.472	0.000	0.000	0.000	0.000
208	C	210	LEU	0	0.026	0.005	16.979	-0.150	-0.150	0.000	0.000	0.000	0.000
209	C	215	CYS	0	-0.094	-0.035	14.130	-0.964	-0.964	0.000	0.000	0.000	0.000
210	C	212	GLU	-1	-0.799	-0.916	18.703	-13.292	-13.292	0.000	0.000	0.000	0.000
211	C	213	ASP	-1	-0.969	-0.975	21.605	-11.835	-11.835	0.000	0.000	0.000	0.000
212	C	214	GLY	0	-0.058	-0.020	18.768	0.081	0.081	0.000	0.000	0.000	0.000
213	C	216	LEU	0	-0.013	-0.018	10.740	0.114	0.114	0.000	0.000	0.000	0.000
214	C	217	ALA	0	0.040	0.018	8.630	-0.421	-0.421	0.000	0.000	0.000	0.000
215	C	218	LEU	0	-0.029	-0.009	2.376	0.416	0.543	1.687	-0.331	-1.483	0.000
216	C	219	VAL	0	0.013	0.005	6.389	-0.959	-0.959	0.000	0.000	0.000	0.000
217	C	220	ASP	-1	-0.764	-0.867	1.750	-137.083	-139.550	20.691	-9.662	-8.562	-0.115
218	C	221	THR	0	0.028	0.002	4.946	-3.115	-2.784	-0.001	-0.017	-0.313	0.000
219	C	222	GLY	0	0.040	0.037	2.618	3.667	5.969	0.829	-1.127	-2.004	-0.006
220	C	223	ALA	0	-0.045	-0.019	2.168	-28.908	-25.870	11.561	-5.533	-9.067	-0.072
221	C	224	SER	0	0.032	0.025	2.277	2.183	5.640	2.862	-2.007	-4.312	0.006
222	C	225	TYR	0	-0.028	-0.020	3.597	2.935	3.395	0.062	-0.011	-0.510	0.001
223	C	226	ILE	0	-0.027	0.021	7.269	-3.775	-3.775	0.000	0.000	0.000	0.000
224	C	227	SER	0	0.031	-0.014	7.268	0.555	0.555	0.000	0.000	0.000	0.000
225	C	228	GLY	0	-0.004	0.021	8.919	-0.872	-0.872	0.000	0.000	0.000	0.000
226	C	229	SER	0	0.047	0.032	10.046	0.375	0.375	0.000	0.000	0.000	0.000
227	C	230	THR	0	-0.005	-0.025	10.958	0.765	0.765	0.000	0.000	0.000	0.000
228	C	231	SER	0	-0.037	-0.048	13.518	0.196	0.196	0.000	0.000	0.000	0.000
229	C	232	SER	0	-0.052	-0.029	13.563	1.188	1.188	0.000	0.000	0.000	0.000
230	C	233	ILE	0	-0.034	-0.001	12.407	0.159	0.159	0.000	0.000	0.000	0.000
231	C	234	GLU	-1	-0.761	-0.851	15.603	-15.185	-15.185	0.000	0.000	0.000	0.000
232	C	235	LYS	1	0.760	0.871	18.680	13.370	13.370	0.000	0.000	0.000	0.000
233	C	236	LEU	0	0.023	0.032	16.838	0.327	0.327	0.000	0.000	0.000	0.000
234	C	237	MET	0	-0.002	-0.014	15.725	0.794	0.794	0.000	0.000	0.000	0.000
235	C	238	GLU	-1	-0.849	-0.913	20.703	-11.638	-11.638	0.000	0.000	0.000	0.000
236	C	239	ALA	0	-0.013	-0.005	23.279	0.518	0.518	0.000	0.000	0.000	0.000
237	C	240	LEU	0	-0.026	-0.021	19.182	0.165	0.165	0.000	0.000	0.000	0.000
238	C	241	GLY	0	0.008	0.022	23.243	0.157	0.157	0.000	0.000	0.000	0.000
239	C	242	ALA	0	-0.019	0.007	19.400	0.263	0.263	0.000	0.000	0.000	0.000
240	C	243	LYS	1	0.789	0.869	19.995	12.304	12.304	0.000	0.000	0.000	0.000
241	C	244	LYS	1	0.921	0.967	13.261	18.856	18.856	0.000	0.000	0.000	0.000
242	C	245	ARG	1	0.823	0.893	12.611	15.619	15.619	0.000	0.000	0.000	0.000
243	C	246	LEU	0	-0.010	0.020	16.086	-0.016	-0.016	0.000	0.000	0.000	0.000
244	C	247	PHE	0	-0.008	-0.014	11.575	-0.415	-0.415	0.000	0.000	0.000	0.000
245	C	248	ASP	-1	-0.761	-0.870	10.617	-18.782	-18.782	0.000	0.000	0.000	0.000
246	C	249	TYR	0	0.009	-0.053	12.060	0.108	0.108	0.000	0.000	0.000	0.000
247	C	250	VAL	0	-0.065	-0.013	14.458	-0.182	-0.182	0.000	0.000	0.000	0.000
248	C	251	VAL	0	0.051	0.032	17.135	0.443	0.443	0.000	0.000	0.000	0.000
249	C	252	LYS	1	0.858	0.927	20.272	10.292	10.292	0.000	0.000	0.000	0.000
250	C	290	CYS	0	0.025	0.029	17.620	0.082	0.082	0.000	0.000	0.000	0.000
251	C	254	ASN	0	0.044	0.021	23.012	-0.048	-0.048	0.000	0.000	0.000	0.000
252	C	255	GLU	-1	-0.857	-0.924	23.978	-11.005	-11.005	0.000	0.000	0.000	0.000
253	C	256	GLY	0	0.085	0.041	21.065	-0.009	-0.009	0.000	0.000	0.000	0.000
254	C	257	PRO	0	0.003	0.003	21.809	-0.125	-0.125	0.000	0.000	0.000	0.000
255	C	258	THR	0	-0.094	-0.047	24.039	0.486	0.486	0.000	0.000	0.000	0.000
256	C	259	LEU	0	-0.019	0.014	19.920	0.176	0.176	0.000	0.000	0.000	0.000
257	C	260	PRO	0	-0.013	0.006	22.876	-0.066	-0.066	0.000	0.000	0.000	0.000
258	C	261	ASP	-1	-0.806	-0.900	20.747	-13.378	-13.378	0.000	0.000	0.000	0.000
259	C	262	ILE	0	-0.013	-0.004	17.046	0.313	0.313	0.000	0.000	0.000	0.000
260	C	263	SER	0	-0.050	-0.005	19.280	-0.163	-0.163	0.000	0.000	0.000	0.000
261	C	264	PHE	0	0.067	0.036	14.992	-0.216	-0.216	0.000	0.000	0.000	0.000
262	C	265	HIS	0	0.061	0.024	17.822	0.372	0.372	0.000	0.000	0.000	0.000
263	C	266	LEU	0	0.020	0.023	13.229	0.216	0.216	0.000	0.000	0.000	0.000
264	C	267	GLY	0	0.020	0.009	17.805	0.978	0.978	0.000	0.000	0.000	0.000
265	C	268	GLY	0	-0.013	-0.011	20.056	-0.289	-0.289	0.000	0.000	0.000	0.000
266	C	269	LYS	1	0.830	0.914	21.249	13.381	13.381	0.000	0.000	0.000	0.000
267	C	270	GLU	-1	-0.770	-0.859	21.401	-14.402	-14.402	0.000	0.000	0.000	0.000
268	C	271	TYR	0	-0.064	-0.043	16.971	0.222	0.222	0.000	0.000	0.000	0.000
269	C	272	THR	0	-0.006	-0.020	17.971	-0.567	-0.567	0.000	0.000	0.000	0.000
270	C	273	LEU	0	-0.041	-0.009	12.690	-0.126	-0.126	0.000	0.000	0.000	0.000
271	C	274	THR	0	-0.005	-0.043	16.892	0.460	0.460	0.000	0.000	0.000	0.000
272	C	275	SER	0	0.013	-0.005	17.080	-0.935	-0.935	0.000	0.000	0.000	0.000
273	C	276	ALA	0	-0.016	-0.020	17.022	-0.448	-0.448	0.000	0.000	0.000	0.000
274	C	277	ASP	-1	-0.781	-0.841	14.102	-15.753	-15.753	0.000	0.000	0.000	0.000
275	C	278	TYR	0	-0.041	-0.035	12.533	-1.413	-1.413	0.000	0.000	0.000	0.000
276	C	279	VAL	0	-0.019	0.000	13.431	-0.602	-0.602	0.000	0.000	0.000	0.000
277	C	280	PHE	0	0.001	0.006	8.470	0.046	0.046	0.000	0.000	0.000	0.000
278	C	281	GLN	0	-0.067	-0.045	14.576	0.418	0.418	0.000	0.000	0.000	0.000
279	C	282	GLU	-1	-0.750	-0.869	16.903	-12.499	-12.499	0.000	0.000	0.000	0.000
280	C	283	SER	0	-0.051	-0.026	19.099	0.741	0.741	0.000	0.000	0.000	0.000
281	C	284	TYR	0	0.085	0.026	21.102	-0.092	-0.092	0.000	0.000	0.000	0.000
282	C	285	SER	0	0.003	0.010	24.931	0.237	0.237	0.000	0.000	0.000	0.000
283	C	286	SER	0	0.022	0.012	25.951	-0.316	-0.316	0.000	0.000	0.000	0.000
284	C	287	LYS	1	0.884	0.928	26.876	9.397	9.397	0.000	0.000	0.000	0.000
285	C	288	LYS	1	0.820	0.885	19.011	12.654	12.654	0.000	0.000	0.000	0.000
286	C	289	LEU	0	-0.007	0.008	19.129	0.132	0.132	0.000	0.000	0.000	0.000
287	C	291	THR	0	0.052	0.020	12.379	0.393	0.393	0.000	0.000	0.000	0.000
288	C	292	LEU	0	0.006	0.007	14.011	0.360	0.360	0.000	0.000	0.000	0.000
289	C	293	ALA	0	-0.004	0.011	9.029	-0.953	-0.953	0.000	0.000	0.000	0.000
290	C	294	ILE	0	-0.001	-0.007	10.085	-1.647	-1.647	0.000	0.000	0.000	0.000
291	C	295	HIS	0	-0.044	-0.026	8.239	-0.551	-0.551	0.000	0.000	0.000	0.000
292	C	296	ALA	0	0.016	0.009	11.150	-1.082	-1.082	0.000	0.000	0.000	0.000
293	C	297	MET	0	-0.001	-0.011	7.067	1.136	1.136	0.000	0.000	0.000	0.000
294	C	298	ASP	-1	-0.844	-0.900	8.285	-20.677	-20.677	0.000	0.000	0.000	0.000
295	C	299	ILE	0	-0.011	0.013	2.322	-0.452	-0.096	0.964	-0.174	-1.147	-0.002
296	C	300	PRO	0	0.025	0.011	3.399	1.620	2.116	0.009	-0.074	-0.431	0.000
297	C	301	PRO	0	0.069	0.012	5.545	-2.397	-2.397	0.000	0.000	0.000	0.000
298	C	302	PRO	0	-0.068	-0.027	2.726	-1.188	0.240	0.701	-0.430	-1.699	0.000
299	C	303	THR	0	-0.013	-0.009	2.639	-5.188	-3.236	0.905	-0.909	-1.947	-0.010
300	C	304	GLY	0	-0.005	0.017	4.804	1.279	1.341	-0.001	-0.003	-0.058	0.000
301	C	305	PRO	0	-0.016	-0.020	6.793	1.261	1.261	0.000	0.000	0.000	0.000
302	C	306	THR	0	-0.048	-0.027	5.191	1.806	1.806	0.000	0.000	0.000	0.000
303	C	307	TRP	0	0.053	0.012	8.065	-0.242	-0.242	0.000	0.000	0.000	0.000
304	C	308	ALA	0	-0.001	-0.003	4.573	-2.828	-2.770	-0.001	-0.006	-0.051	0.000
305	C	309	LEU	0	-0.021	-0.011	6.600	2.853	2.853	0.000	0.000	0.000	0.000
306	C	310	GLY	0	0.046	0.023	5.750	-1.835	-1.835	0.000	0.000	0.000	0.000
307	C	311	ALA	0	-0.016	-0.029	3.307	5.081	5.370	0.018	-0.063	-0.244	0.000
308	C	312	THR	0	-0.027	-0.038	5.423	1.654	1.654	0.000	0.000	0.000	0.000
309	C	313	PHE	0	-0.041	-0.028	8.642	2.348	2.348	0.000	0.000	0.000	0.000
310	C	314	ILE	0	0.022	0.030	6.754	1.078	1.078	0.000	0.000	0.000	0.000
311	C	315	ARG	1	0.809	0.879	6.165	24.935	24.935	0.000	0.000	0.000	0.000
312	C	316	LYS	1	0.845	0.940	10.186	16.413	16.413	0.000	0.000	0.000	0.000
313	C	317	PHE	0	-0.038	-0.016	12.535	1.604	1.604	0.000	0.000	0.000	0.000
314	C	318	TYR	0	0.110	0.072	12.484	-1.631	-1.631	0.000	0.000	0.000	0.000
315	C	319	THR	0	-0.032	-0.025	11.256	0.078	0.078	0.000	0.000	0.000	0.000
316	C	320	GLU	-1	-0.781	-0.848	13.210	-16.041	-16.041	0.000	0.000	0.000	0.000
317	C	321	PHE	0	0.015	-0.003	10.064	-0.553	-0.553	0.000	0.000	0.000	0.000
318	C	322	ASP	-1	-0.733	-0.856	15.164	-14.641	-14.641	0.000	0.000	0.000	0.000
319	C	323	ARG	1	0.782	0.834	11.493	22.059	22.059	0.000	0.000	0.000	0.000
320	C	324	ARG	1	0.794	0.896	17.476	13.913	13.913	0.000	0.000	0.000	0.000
321	C	325	ASN	0	-0.080	-0.069	21.186	0.747	0.747	0.000	0.000	0.000	0.000
322	C	326	ASN	0	-0.062	-0.014	16.769	-0.826	-0.826	0.000	0.000	0.000	0.000
323	C	327	ARG	1	0.797	0.893	17.268	15.778	15.778	0.000	0.000	0.000	0.000
324	C	328	ILE	0	0.051	0.016	11.586	-0.914	-0.914	0.000	0.000	0.000	0.000
325	C	329	GLY	0	-0.028	-0.019	16.017	1.403	1.403	0.000	0.000	0.000	0.000
326	C	330	PHE	0	0.010	0.006	12.499	-1.078	-1.078	0.000	0.000	0.000	0.000
327	C	331	ALA	0	0.012	0.012	16.578	1.127	1.127	0.000	0.000	0.000	0.000
328	C	332	LEU	0	-0.025	-0.010	16.561	-0.844	-0.844	0.000	0.000	0.000	0.000
329	C	333	ALA	0	0.005	-0.011	14.032	0.453	0.453	0.000	0.000	0.000	0.000
330	C	334	ARG	0	0.003	0.033	15.410	-2.253	-2.253	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(C:1327:C47)