FMO DATABASE

FMODB ID: PZN3N

Calculation Name: 2V10-C-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (2r,4s,5s,7s)-5-amino-n-butyl-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-2,8-dimethylnonanamide

ligand 3-letter code: C61

PDB ID: 2V10

Chain ID: C

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

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	C61=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5221658.937182
FMO2-HF: Nuclear repulsion	5090845.599278
FMO2-HF: Total energy	-130813.337905
FMO2-MP2: Total energy	-131193.172415

3D Structure

Snapshot

Ligand structure

C61

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.
-312.221	-309.562	148.956	-47.335	-104.279	0.222

Interactive mode: IFIE and PIEDA for fragment #331(C:1341:C61)

Summations of interaction energy for fragment #331(C:1341:C61)

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.
-312.221	-309.562	148.956	-47.335	-104.279	-0.222

Interaction energy analysis for fragmet #331(C:1341:C61)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.944

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	8	SER	1	0.795	0.873	17.597	14.944	14.944	0.000	0.000	0.000	0.000
2	C	9	SER	0	0.105	0.063	14.293	-0.273	-0.273	0.000	0.000	0.000	0.000
3	C	10	VAL	0	-0.018	0.025	10.496	0.671	0.671	0.000	0.000	0.000	0.000
4	C	11	ILE	0	0.019	-0.006	11.231	-0.104	-0.104	0.000	0.000	0.000	0.000
5	C	12	LEU	0	-0.040	-0.027	5.309	-0.469	-0.469	0.000	0.000	0.000	0.000
6	C	13	THR	0	-0.048	-0.025	7.497	1.229	1.229	0.000	0.000	0.000	0.000
7	C	14	ASN	0	-0.006	0.009	6.400	-1.607	-1.607	0.000	0.000	0.000	0.000
8	C	15	TYR	0	0.033	0.026	6.194	0.960	0.960	0.000	0.000	0.000	0.000
9	C	16	MET	0	0.067	0.038	6.679	-0.781	-0.781	0.000	0.000	0.000	0.000
10	C	17	ASP	-1	-0.836	-0.899	6.791	-19.696	-19.696	0.000	0.000	0.000	0.000
11	C	18	THR	0	-0.140	-0.109	4.684	-2.332	-2.090	-0.001	-0.041	-0.201	0.000
12	C	19	GLN	0	0.052	0.000	1.954	-8.607	-9.256	11.582	-4.136	-6.797	0.002
13	C	20	TYR	0	-0.066	-0.060	2.060	0.725	-5.512	9.632	1.058	-4.453	0.001
14	C	21	TYR	0	0.022	0.001	2.553	-6.528	-5.461	1.002	-0.422	-1.647	-0.017
15	C	22	GLY	0	0.044	0.012	5.214	1.937	1.977	-0.001	-0.003	-0.036	0.000
16	C	23	GLU	-1	-0.988	-0.977	8.427	-17.562	-17.562	0.000	0.000	0.000	0.000
17	C	24	ILE	0	-0.018	-0.010	11.051	0.503	0.503	0.000	0.000	0.000	0.000
18	C	25	GLY	0	0.020	0.008	13.870	0.146	0.146	0.000	0.000	0.000	0.000
19	C	26	ILE	0	-0.023	0.000	12.178	0.161	0.161	0.000	0.000	0.000	0.000
20	C	27	GLY	0	0.004	0.004	16.336	0.352	0.352	0.000	0.000	0.000	0.000
21	C	28	THR	0	-0.075	-0.092	19.770	-0.014	-0.014	0.000	0.000	0.000	0.000
22	C	29	PRO	0	-0.024	-0.027	23.228	0.427	0.427	0.000	0.000	0.000	0.000
23	C	30	PRO	0	0.041	0.000	19.602	-0.187	-0.187	0.000	0.000	0.000	0.000
24	C	31	GLN	0	-0.012	0.027	16.603	-0.130	-0.130	0.000	0.000	0.000	0.000
25	C	32	THR	0	-0.010	-0.032	15.571	-0.327	-0.327	0.000	0.000	0.000	0.000
26	C	33	PHE	0	-0.010	0.000	10.508	0.104	0.104	0.000	0.000	0.000	0.000
27	C	34	LYS	1	1.024	1.022	9.409	17.515	17.515	0.000	0.000	0.000	0.000
28	C	35	VAL	0	-0.050	-0.047	6.673	-1.027	-1.027	0.000	0.000	0.000	0.000
29	C	36	VAL	0	0.048	0.050	2.066	-0.019	-0.735	6.341	-1.472	-4.153	-0.003
30	C	37	PHE	0	-0.015	0.004	4.581	-0.639	-0.404	-0.001	-0.022	-0.212	0.000
31	C	38	ASP	-1	-0.678	-0.798	2.193	-104.606	-98.946	3.128	-4.122	-4.666	-0.055
32	C	39	THR	0	-0.027	0.004	5.165	1.544	1.702	-0.001	-0.008	-0.149	0.000
33	C	40	GLY	0	0.052	0.035	2.795	4.181	5.320	0.223	-0.476	-0.886	0.000
34	C	41	SER	0	-0.124	-0.134	2.332	-3.727	-0.384	5.149	-3.053	-5.439	-0.039
35	C	42	SER	0	0.040	0.004	3.678	2.147	2.525	0.012	-0.044	-0.346	0.000
36	C	43	ASN	0	-0.010	0.025	4.727	2.842	2.982	-0.001	-0.003	-0.136	0.000
37	C	44	VAL	0	0.007	0.004	6.626	-2.982	-2.982	0.000	0.000	0.000	0.000
38	C	45	TRP	0	-0.005	-0.010	2.088	2.707	3.380	1.797	-0.459	-2.011	-0.001
39	C	46	VAL	0	0.012	0.003	6.986	-1.632	-1.632	0.000	0.000	0.000	0.000
40	C	47	PRO	0	0.031	0.015	8.167	0.822	0.822	0.000	0.000	0.000	0.000
41	C	48	SER	0	-0.009	-0.001	10.740	1.122	1.122	0.000	0.000	0.000	0.000
42	C	49	SER	0	0.028	0.024	14.106	0.091	0.091	0.000	0.000	0.000	0.000
43	C	50	LYS	1	0.951	0.951	17.050	13.770	13.770	0.000	0.000	0.000	0.000
44	C	58	CYS	0	-0.108	-0.105	10.448	-0.264	-0.264	0.000	0.000	0.000	0.000
45	C	52	SER	0	0.016	0.055	15.583	0.634	0.634	0.000	0.000	0.000	0.000
46	C	53	ARG	1	1.038	0.983	16.279	11.523	11.523	0.000	0.000	0.000	0.000
47	C	54	LEU	0	-0.059	-0.036	17.460	0.396	0.396	0.000	0.000	0.000	0.000
48	C	55	TYR	0	0.029	0.020	11.855	0.166	0.166	0.000	0.000	0.000	0.000
49	C	56	THR	-1	0.172	0.187	13.255	-0.816	-0.816	0.000	0.000	0.000	0.000
50	C	57	ALA	0	-0.081	-0.132	8.899	0.466	0.466	0.000	0.000	0.000	0.000
51	C	59	VAL	0	-0.080	-0.058	13.242	0.515	0.515	0.000	0.000	0.000	0.000
52	C	60	TYR	0	-0.061	-0.039	11.294	0.826	0.826	0.000	0.000	0.000	0.000
53	C	61	HIS	0	0.035	0.061	7.866	-0.232	-0.232	0.000	0.000	0.000	0.000
54	C	62	LYS	1	0.866	0.954	12.790	16.029	16.029	0.000	0.000	0.000	0.000
55	C	63	LEU	0	-0.053	-0.044	12.621	-0.839	-0.839	0.000	0.000	0.000	0.000
56	C	64	PHE	0	-0.054	-0.035	14.197	0.547	0.547	0.000	0.000	0.000	0.000
57	C	65	ASP	-1	-0.813	-0.886	15.767	-12.044	-12.044	0.000	0.000	0.000	0.000
58	C	66	ALA	0	0.017	0.013	19.174	0.161	0.161	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.144	-0.051	20.566	0.397	0.397	0.000	0.000	0.000	0.000
60	C	68	ASP	-1	-0.878	-0.946	22.416	-10.846	-10.846	0.000	0.000	0.000	0.000
61	C	69	SER	0	-0.116	-0.092	21.190	0.081	0.081	0.000	0.000	0.000	0.000
62	C	70	SER	0	-0.010	-0.006	23.356	0.248	0.248	0.000	0.000	0.000	0.000
63	C	71	SER	0	-0.062	0.003	22.134	0.400	0.400	0.000	0.000	0.000	0.000
64	C	72	TYR	0	-0.017	0.026	19.132	-0.231	-0.231	0.000	0.000	0.000	0.000
65	C	73	LYS	1	0.879	0.952	21.021	12.007	12.007	0.000	0.000	0.000	0.000
66	C	74	HIS	0	0.025	0.009	20.617	-0.737	-0.737	0.000	0.000	0.000	0.000
67	C	75	ASN	0	-0.037	-0.046	17.181	-0.107	-0.107	0.000	0.000	0.000	0.000
68	C	76	GLY	0	0.027	0.020	17.388	0.558	0.558	0.000	0.000	0.000	0.000
69	C	77	THR	0	-0.030	0.006	14.040	0.115	0.115	0.000	0.000	0.000	0.000
70	C	78	GLU	-1	-0.880	-0.937	13.093	-15.013	-15.013	0.000	0.000	0.000	0.000
71	C	79	LEU	0	-0.048	-0.030	7.410	-0.161	-0.161	0.000	0.000	0.000	0.000
72	C	80	THR	0	-0.011	-0.033	6.989	0.223	0.223	0.000	0.000	0.000	0.000
73	C	81	LEU	0	-0.021	-0.004	3.737	-0.140	0.343	0.009	-0.075	-0.416	0.000
74	C	82	ARG	1	0.958	0.974	2.723	19.447	20.274	0.124	-0.250	-0.702	0.001
75	C	83	TYR	0	0.051	0.025	2.082	-12.623	-13.183	27.556	-6.658	-20.339	-0.039
76	C	84	SER	0	-0.074	-0.090	1.825	-3.889	-6.138	13.265	-3.959	-7.057	0.015
77	C	85	THR	0	0.022	-0.030	3.098	-4.980	-2.099	0.262	-0.716	-2.427	0.001
78	C	86	GLY	0	0.072	0.083	3.940	0.178	0.732	0.004	-0.088	-0.469	0.000
79	C	87	THR	0	-0.084	-0.043	4.471	-2.285	-1.995	-0.001	-0.018	-0.272	0.000
80	C	88	VAL	0	0.050	0.037	4.361	0.534	0.783	0.000	-0.020	-0.229	0.000
81	C	89	SER	0	0.051	0.022	7.060	-0.802	-0.802	0.000	0.000	0.000	0.000
82	C	90	GLY	0	0.015	0.015	10.126	-0.290	-0.290	0.000	0.000	0.000	0.000
83	C	91	PHE	0	-0.008	-0.001	12.067	0.506	0.506	0.000	0.000	0.000	0.000
84	C	92	LEU	0	-0.007	0.001	11.020	-0.666	-0.666	0.000	0.000	0.000	0.000
85	C	93	SER	0	-0.075	-0.023	14.305	0.693	0.693	0.000	0.000	0.000	0.000
86	C	94	GLN	0	-0.024	-0.006	16.065	-0.585	-0.585	0.000	0.000	0.000	0.000
87	C	95	ASP	-1	-0.607	-0.779	18.017	-12.485	-12.485	0.000	0.000	0.000	0.000
88	C	96	ILE	0	-0.008	-0.014	18.477	-0.496	-0.496	0.000	0.000	0.000	0.000
89	C	97	ILE	0	-0.001	0.004	12.696	-0.288	-0.288	0.000	0.000	0.000	0.000
90	C	98	THR	0	-0.017	-0.009	16.579	0.632	0.632	0.000	0.000	0.000	0.000
91	C	99	VAL	0	0.015	0.004	13.365	-0.740	-0.740	0.000	0.000	0.000	0.000
92	C	100	GLY	0	0.005	-0.014	15.277	0.445	0.445	0.000	0.000	0.000	0.000
93	C	101	GLY	0	-0.008	-0.013	16.401	0.347	0.347	0.000	0.000	0.000	0.000
94	C	102	ILE	0	0.000	0.022	18.354	0.648	0.648	0.000	0.000	0.000	0.000
95	C	103	THR	0	-0.004	-0.011	19.403	-0.779	-0.779	0.000	0.000	0.000	0.000
96	C	104	VAL	0	-0.008	0.008	16.920	0.435	0.435	0.000	0.000	0.000	0.000
97	C	105	THR	0	-0.002	0.008	19.241	0.131	0.131	0.000	0.000	0.000	0.000
98	C	106	GLN	0	-0.067	-0.021	12.921	0.391	0.391	0.000	0.000	0.000	0.000
99	C	107	MET	0	0.031	0.001	13.510	0.483	0.483	0.000	0.000	0.000	0.000
100	C	108	PHE	0	-0.022	-0.020	11.240	-1.286	-1.286	0.000	0.000	0.000	0.000
101	C	109	GLY	0	0.017	-0.006	10.380	1.112	1.112	0.000	0.000	0.000	0.000
102	C	110	GLU	-1	-0.775	-0.855	10.109	-16.236	-16.236	0.000	0.000	0.000	0.000
103	C	111	VAL	0	0.003	-0.001	6.870	0.347	0.347	0.000	0.000	0.000	0.000
104	C	112	THR	0	-0.024	-0.050	10.268	0.495	0.495	0.000	0.000	0.000	0.000
105	C	113	GLU	-1	-0.993	-0.981	10.997	-15.617	-15.617	0.000	0.000	0.000	0.000
106	C	114	MET	0	0.005	-0.004	7.826	-2.071	-2.071	0.000	0.000	0.000	0.000
107	C	115	PRO	0	-0.002	-0.002	7.086	1.454	1.454	0.000	0.000	0.000	0.000
108	C	116	ALA	0	0.068	0.020	6.815	-1.462	-1.462	0.000	0.000	0.000	0.000
109	C	117	LEU	0	-0.013	0.048	5.692	-0.378	-0.378	0.000	0.000	0.000	0.000
110	C	118	PRO	0	-0.047	-0.039	1.953	2.139	-2.163	12.416	-3.016	-5.098	0.008
111	C	119	PHE	0	0.046	-0.049	2.227	-6.148	-1.840	2.281	-1.684	-4.904	-0.015
112	C	120	MET	0	-0.051	0.045	4.574	0.961	1.065	-0.001	-0.015	-0.088	0.000
113	C	121	LEU	0	-0.063	-0.034	2.255	0.699	1.326	1.013	-0.382	-1.257	-0.002
114	C	122	ALA	0	-0.042	-0.006	3.533	-0.954	0.196	0.041	-0.343	-0.849	0.001
115	C	123	GLU	-1	-0.878	-0.948	4.492	-18.555	-18.134	0.001	-0.045	-0.376	0.000
116	C	124	PHE	0	-0.095	-0.035	2.451	-7.783	-2.193	2.605	-1.831	-6.364	0.000
117	C	125	ASP	-1	-0.797	-0.929	7.369	-19.790	-19.790	0.000	0.000	0.000	0.000
118	C	126	GLY	0	0.008	-0.010	4.779	0.136	0.228	-0.001	-0.009	-0.082	0.000
119	C	127	VAL	0	-0.048	-0.006	1.849	12.427	-18.122	42.698	-6.615	-5.535	-0.003
120	C	128	VAL	0	0.014	0.001	4.044	3.306	3.683	0.004	-0.196	-0.185	0.000
121	C	129	GLY	0	-0.019	-0.003	6.187	-2.851	-2.851	0.000	0.000	0.000	0.000
122	C	130	MET	0	-0.040	-0.031	7.088	5.311	5.311	0.000	0.000	0.000	0.000
123	C	131	GLY	0	0.041	0.014	6.690	1.703	1.703	0.000	0.000	0.000	0.000
124	C	132	PHE	0	-0.059	-0.005	7.748	3.020	3.020	0.000	0.000	0.000	0.000
125	C	133	ILE	0	0.028	0.013	8.446	-1.148	-1.148	0.000	0.000	0.000	0.000
126	C	134	GLU	-1	-0.860	-0.949	9.417	-18.366	-18.366	0.000	0.000	0.000	0.000
127	C	135	GLN	0	-0.029	-0.016	2.944	2.780	3.444	0.043	-0.155	-0.552	0.000
128	C	136	ALA	0	-0.029	0.009	4.212	-2.716	-2.491	0.001	-0.043	-0.183	0.000
129	C	137	ILE	0	0.062	0.035	2.681	1.840	2.403	0.183	-0.127	-0.619	0.000
130	C	138	GLY	0	-0.008	-0.010	5.498	-0.106	-0.106	0.000	0.000	0.000	0.000
131	C	139	ARG	1	0.796	0.897	8.477	17.569	17.569	0.000	0.000	0.000	0.000
132	C	140	VAL	0	0.037	0.024	9.684	1.077	1.077	0.000	0.000	0.000	0.000
133	C	141	THR	0	-0.008	-0.009	10.495	-1.220	-1.220	0.000	0.000	0.000	0.000
134	C	142	PRO	0	0.031	0.019	9.817	0.156	0.156	0.000	0.000	0.000	0.000
135	C	143	ILE	0	0.096	0.040	11.730	1.155	1.155	0.000	0.000	0.000	0.000
136	C	144	PHE	0	0.003	0.000	13.328	1.196	1.196	0.000	0.000	0.000	0.000
137	C	145	ASP	-1	-0.824	-0.910	14.158	-17.960	-17.960	0.000	0.000	0.000	0.000
138	C	146	ASN	0	-0.029	-0.021	15.603	1.635	1.635	0.000	0.000	0.000	0.000
139	C	147	ILE	0	-0.012	-0.012	16.429	0.925	0.925	0.000	0.000	0.000	0.000
140	C	148	ILE	0	-0.028	-0.020	17.646	0.716	0.716	0.000	0.000	0.000	0.000
141	C	149	SER	0	-0.050	-0.016	20.367	0.846	0.846	0.000	0.000	0.000	0.000
142	C	150	GLN	0	-0.112	-0.041	22.210	0.465	0.465	0.000	0.000	0.000	0.000
143	C	151	GLY	0	0.009	0.031	24.542	0.496	0.496	0.000	0.000	0.000	0.000
144	C	152	VAL	0	-0.037	-0.039	23.032	0.240	0.240	0.000	0.000	0.000	0.000
145	C	153	LEU	0	-0.012	0.022	19.184	0.153	0.153	0.000	0.000	0.000	0.000
146	C	154	LYS	1	0.886	0.967	23.260	12.014	12.014	0.000	0.000	0.000	0.000
147	C	155	GLU	-1	-0.911	-0.986	21.761	-12.757	-12.757	0.000	0.000	0.000	0.000
148	C	156	ASP	-1	-0.866	-0.929	19.428	-15.149	-15.149	0.000	0.000	0.000	0.000
149	C	157	VAL	0	0.076	-0.003	18.035	-0.511	-0.511	0.000	0.000	0.000	0.000
150	C	158	PHE	0	-0.007	0.015	11.290	0.675	0.675	0.000	0.000	0.000	0.000
151	C	159	SER	0	0.004	-0.005	13.178	-0.654	-0.654	0.000	0.000	0.000	0.000
152	C	160	PHE	0	-0.045	-0.012	5.512	0.082	0.082	0.000	0.000	0.000	0.000
153	C	161	TYR	0	0.031	0.023	10.005	-0.051	-0.051	0.000	0.000	0.000	0.000
154	C	162	TYR	0	-0.058	-0.076	3.084	-0.080	0.780	0.062	-0.288	-0.634	-0.001
155	C	163	ASN	0	0.012	0.026	7.910	0.838	0.838	0.000	0.000	0.000	0.000
156	C	164	ARG	1	0.877	0.939	9.120	13.857	13.857	0.000	0.000	0.000	0.000
157	C	165	ASP	-1	-0.785	-0.911	11.194	-15.143	-15.143	0.000	0.000	0.000	0.000
158	C	166	SER	0	-0.093	-0.043	12.746	0.773	0.773	0.000	0.000	0.000	0.000
159	C	167	GLU	-1	-0.895	-0.926	16.239	-13.408	-13.408	0.000	0.000	0.000	0.000
160	C	168	ASN	0	-0.009	-0.007	14.086	0.221	0.221	0.000	0.000	0.000	0.000
161	C	169	SER	0	-0.022	-0.009	17.492	0.263	0.263	0.000	0.000	0.000	0.000
162	C	170	GLN	0	-0.007	0.003	16.250	-0.368	-0.368	0.000	0.000	0.000	0.000
163	C	171	SER	0	-0.028	-0.023	15.646	0.395	0.395	0.000	0.000	0.000	0.000
164	C	172	LEU	0	-0.011	-0.001	12.803	-0.486	-0.486	0.000	0.000	0.000	0.000
165	C	173	GLY	0	0.038	0.032	9.596	-0.221	-0.221	0.000	0.000	0.000	0.000
166	C	174	GLY	0	0.091	0.016	8.108	-1.269	-1.269	0.000	0.000	0.000	0.000
167	C	175	GLN	0	-0.023	-0.016	9.130	0.531	0.531	0.000	0.000	0.000	0.000
168	C	176	ILE	0	0.000	0.031	7.636	-0.571	-0.571	0.000	0.000	0.000	0.000
169	C	177	VAL	0	0.012	-0.009	11.094	1.151	1.151	0.000	0.000	0.000	0.000
170	C	178	LEU	0	-0.050	-0.020	13.529	-0.366	-0.366	0.000	0.000	0.000	0.000
171	C	179	GLY	0	0.031	-0.018	16.257	0.833	0.833	0.000	0.000	0.000	0.000
172	C	180	GLY	0	-0.012	-0.018	18.122	0.867	0.867	0.000	0.000	0.000	0.000
173	C	181	SER	0	0.038	0.031	16.934	-0.625	-0.625	0.000	0.000	0.000	0.000
174	C	182	ASP	-1	-0.808	-0.887	16.784	-12.540	-12.540	0.000	0.000	0.000	0.000
175	C	183	PRO	0	-0.004	-0.039	18.422	-0.253	-0.253	0.000	0.000	0.000	0.000
176	C	184	GLN	0	-0.171	-0.096	19.822	0.888	0.888	0.000	0.000	0.000	0.000
177	C	185	HIS	0	-0.026	-0.007	15.350	-0.121	-0.121	0.000	0.000	0.000	0.000
178	C	186	TYR	0	-0.009	0.023	16.303	-0.564	-0.564	0.000	0.000	0.000	0.000
179	C	187	GLU	-1	-0.937	-0.965	18.739	-11.197	-11.197	0.000	0.000	0.000	0.000
180	C	188	GLY	0	0.005	0.011	21.843	-0.260	-0.260	0.000	0.000	0.000	0.000
181	C	189	ASN	0	-0.056	-0.041	23.662	-0.141	-0.141	0.000	0.000	0.000	0.000
182	C	190	PHE	0	0.031	0.028	16.910	-0.301	-0.301	0.000	0.000	0.000	0.000
183	C	191	HIS	0	-0.062	-0.052	20.691	1.178	1.178	0.000	0.000	0.000	0.000
184	C	192	TYR	0	-0.057	0.005	19.981	-0.500	-0.500	0.000	0.000	0.000	0.000
185	C	193	ILE	0	-0.053	-0.009	16.015	0.857	0.857	0.000	0.000	0.000	0.000
186	C	194	ASN	0	0.002	-0.019	17.451	-0.744	-0.744	0.000	0.000	0.000	0.000
187	C	195	LEU	0	-0.062	-0.011	12.922	-0.412	-0.412	0.000	0.000	0.000	0.000
188	C	196	ILE	0	-0.005	0.020	12.462	1.079	1.079	0.000	0.000	0.000	0.000
189	C	197	LYS	1	0.923	0.965	13.270	16.983	16.983	0.000	0.000	0.000	0.000
190	C	198	THR	0	0.006	-0.012	13.421	-0.499	-0.499	0.000	0.000	0.000	0.000
191	C	199	GLY	0	0.046	0.015	11.306	0.098	0.098	0.000	0.000	0.000	0.000
192	C	200	VAL	0	0.011	-0.033	6.622	-1.350	-1.350	0.000	0.000	0.000	0.000
193	C	201	TRP	0	-0.064	-0.009	7.990	2.908	2.908	0.000	0.000	0.000	0.000
194	C	202	GLN	0	0.051	0.049	7.286	-1.663	-1.663	0.000	0.000	0.000	0.000
195	C	203	ILE	0	0.008	-0.007	10.051	1.723	1.723	0.000	0.000	0.000	0.000
196	C	204	GLN	0	-0.015	-0.028	12.738	-0.424	-0.424	0.000	0.000	0.000	0.000
197	C	205	MET	0	-0.072	-0.031	12.170	0.445	0.445	0.000	0.000	0.000	0.000
198	C	206	LYS	1	0.775	0.909	15.610	14.144	14.144	0.000	0.000	0.000	0.000
199	C	207	GLY	0	0.061	0.036	18.020	0.579	0.579	0.000	0.000	0.000	0.000
200	C	208	VAL	0	-0.028	-0.015	15.377	-0.263	-0.263	0.000	0.000	0.000	0.000
201	C	209	SER	0	-0.008	0.009	18.630	0.567	0.567	0.000	0.000	0.000	0.000
202	C	210	VAL	0	0.063	0.027	19.808	-0.508	-0.508	0.000	0.000	0.000	0.000
203	C	211	GLY	0	-0.039	-0.028	22.235	0.573	0.573	0.000	0.000	0.000	0.000
204	C	212	SER	0	0.007	0.004	25.316	-0.181	-0.181	0.000	0.000	0.000	0.000
205	C	213	SER	0	-0.043	-0.037	25.945	0.329	0.329	0.000	0.000	0.000	0.000
206	C	214	THR	0	0.017	0.000	22.008	-0.346	-0.346	0.000	0.000	0.000	0.000
207	C	215	LEU	0	-0.019	0.024	21.739	0.201	0.201	0.000	0.000	0.000	0.000
208	C	216	LEU	0	0.039	0.022	16.819	0.008	0.008	0.000	0.000	0.000	0.000
209	C	221	CYS	0	-0.152	-0.060	13.707	-0.277	-0.277	0.000	0.000	0.000	0.000
210	C	218	GLU	-1	-0.854	-0.983	18.050	-12.515	-12.515	0.000	0.000	0.000	0.000
211	C	219	ASP	-1	-0.917	-0.916	20.286	-11.021	-11.021	0.000	0.000	0.000	0.000
212	C	220	GLY	0	-0.071	-0.019	18.587	0.084	0.084	0.000	0.000	0.000	0.000
213	C	222	LEU	0	0.019	0.014	10.250	0.194	0.194	0.000	0.000	0.000	0.000
214	C	223	ALA	0	0.050	0.028	9.463	-0.522	-0.522	0.000	0.000	0.000	0.000
215	C	224	LEU	0	-0.017	0.011	3.018	0.079	0.645	0.122	-0.097	-0.591	-0.001
216	C	225	VAL	0	-0.010	0.000	7.228	-1.097	-1.097	0.000	0.000	0.000	0.000
217	C	226	ASP	-1	-0.879	-0.976	3.012	-81.755	-78.456	0.302	-1.649	-1.951	-0.013
218	C	227	THR	0	0.047	-0.005	4.961	-6.135	-5.922	-0.001	-0.026	-0.186	0.000
219	C	228	GLY	0	0.045	0.058	2.517	0.668	2.952	1.323	-1.375	-2.232	-0.013
220	C	229	ALA	0	-0.065	-0.027	2.448	-34.029	-29.591	4.969	-3.460	-5.948	-0.045
221	C	230	SER	0	0.032	0.013	2.637	5.920	7.989	0.204	-0.642	-1.631	-0.005
222	C	231	TYR	0	-0.035	0.011	4.355	4.645	4.877	0.001	-0.024	-0.208	0.000
223	C	232	ILE	0	-0.005	0.011	7.744	-3.135	-3.135	0.000	0.000	0.000	0.000
224	C	233	SER	0	-0.002	-0.008	6.374	0.384	0.384	0.000	0.000	0.000	0.000
225	C	234	GLY	0	0.031	0.023	8.253	-0.633	-0.633	0.000	0.000	0.000	0.000
226	C	235	SER	0	0.049	0.039	9.827	-0.356	-0.356	0.000	0.000	0.000	0.000
227	C	236	THR	0	0.026	-0.051	11.066	0.211	0.211	0.000	0.000	0.000	0.000
228	C	237	SER	0	0.005	-0.025	13.230	0.530	0.530	0.000	0.000	0.000	0.000
229	C	238	SER	0	0.004	0.035	14.297	0.900	0.900	0.000	0.000	0.000	0.000
230	C	239	ILE	0	-0.108	-0.045	11.932	0.477	0.477	0.000	0.000	0.000	0.000
231	C	240	GLU	-1	-0.932	-0.948	14.811	-14.191	-14.191	0.000	0.000	0.000	0.000
232	C	241	LYS	1	0.935	0.949	17.823	12.955	12.955	0.000	0.000	0.000	0.000
233	C	242	LEU	0	-0.012	0.011	16.157	0.585	0.585	0.000	0.000	0.000	0.000
234	C	243	MET	0	-0.035	-0.043	15.627	0.619	0.619	0.000	0.000	0.000	0.000
235	C	244	GLU	-1	-0.940	-0.968	19.543	-11.726	-11.726	0.000	0.000	0.000	0.000
236	C	245	ALA	0	-0.076	-0.027	22.278	0.502	0.502	0.000	0.000	0.000	0.000
237	C	246	LEU	0	-0.026	-0.018	18.909	0.358	0.358	0.000	0.000	0.000	0.000
238	C	247	GLY	0	0.036	0.047	23.239	0.388	0.388	0.000	0.000	0.000	0.000
239	C	248	ALA	0	-0.109	-0.042	19.297	0.223	0.223	0.000	0.000	0.000	0.000
240	C	249	LYS	1	0.865	0.922	20.224	12.101	12.101	0.000	0.000	0.000	0.000
241	C	250	LYS	1	1.005	0.995	15.127	15.699	15.699	0.000	0.000	0.000	0.000
242	C	251	ARG	1	0.928	1.002	10.563	16.193	16.193	0.000	0.000	0.000	0.000
243	C	252	LEU	0	-0.138	-0.050	12.350	0.012	0.012	0.000	0.000	0.000	0.000
244	C	253	PHE	0	0.079	-0.016	9.010	-0.280	-0.280	0.000	0.000	0.000	0.000
245	C	254	ASP	-1	-0.823	-0.872	10.534	-19.393	-19.393	0.000	0.000	0.000	0.000
246	C	255	TYR	0	0.041	0.003	12.415	0.747	0.747	0.000	0.000	0.000	0.000
247	C	256	VAL	0	0.003	-0.014	15.159	-0.128	-0.128	0.000	0.000	0.000	0.000
248	C	257	VAL	0	0.026	0.004	17.473	0.490	0.490	0.000	0.000	0.000	0.000
249	C	258	LYS	1	0.845	0.928	20.437	10.166	10.166	0.000	0.000	0.000	0.000
250	C	296	CYS	0	-0.027	0.028	16.984	0.250	0.250	0.000	0.000	0.000	0.000
251	C	260	ASN	0	-0.025	-0.019	23.050	-0.188	-0.188	0.000	0.000	0.000	0.000
252	C	261	GLU	-1	-0.767	-0.902	24.682	-11.093	-11.093	0.000	0.000	0.000	0.000
253	C	262	GLY	0	0.031	0.008	22.230	-0.032	-0.032	0.000	0.000	0.000	0.000
254	C	263	PRO	0	0.038	0.038	22.862	-0.277	-0.277	0.000	0.000	0.000	0.000
255	C	264	THR	0	-0.133	-0.082	24.101	0.597	0.597	0.000	0.000	0.000	0.000
256	C	265	LEU	0	-0.023	0.032	20.392	0.175	0.175	0.000	0.000	0.000	0.000
257	C	266	PRO	0	0.045	0.033	23.595	0.086	0.086	0.000	0.000	0.000	0.000
258	C	267	ASP	-1	-0.781	-0.848	21.546	-12.999	-12.999	0.000	0.000	0.000	0.000
259	C	268	ILE	0	-0.063	-0.039	17.449	0.164	0.164	0.000	0.000	0.000	0.000
260	C	269	SER	0	-0.001	0.000	19.574	-0.342	-0.342	0.000	0.000	0.000	0.000
261	C	270	PHE	0	0.081	0.032	13.558	-0.288	-0.288	0.000	0.000	0.000	0.000
262	C	271	HIS	0	0.118	0.073	17.631	0.469	0.469	0.000	0.000	0.000	0.000
263	C	272	LEU	0	0.076	0.058	14.528	-0.041	-0.041	0.000	0.000	0.000	0.000
264	C	273	GLY	0	0.025	-0.032	18.656	0.593	0.593	0.000	0.000	0.000	0.000
265	C	274	GLY	0	-0.055	-0.046	21.482	0.305	0.305	0.000	0.000	0.000	0.000
266	C	275	LYS	1	0.905	0.959	22.156	12.095	12.095	0.000	0.000	0.000	0.000
267	C	276	GLU	-1	-0.923	-0.979	21.251	-12.950	-12.950	0.000	0.000	0.000	0.000
268	C	277	TYR	0	-0.027	0.003	17.324	0.279	0.279	0.000	0.000	0.000	0.000
269	C	278	THR	0	0.042	0.012	18.915	-0.459	-0.459	0.000	0.000	0.000	0.000
270	C	279	LEU	0	-0.062	-0.013	13.679	-0.282	-0.282	0.000	0.000	0.000	0.000
271	C	280	THR	0	-0.037	-0.015	17.858	0.538	0.538	0.000	0.000	0.000	0.000
272	C	281	SER	0	0.063	-0.001	18.082	-0.700	-0.700	0.000	0.000	0.000	0.000
273	C	282	ALA	0	-0.018	-0.002	18.268	-0.263	-0.263	0.000	0.000	0.000	0.000
274	C	283	ASP	-1	-0.753	-0.883	14.530	-15.920	-15.920	0.000	0.000	0.000	0.000
275	C	284	TYR	0	-0.088	-0.112	13.257	-1.190	-1.190	0.000	0.000	0.000	0.000
276	C	285	VAL	0	-0.010	0.014	14.560	-0.680	-0.680	0.000	0.000	0.000	0.000
277	C	286	PHE	0	0.024	0.017	8.919	-0.213	-0.213	0.000	0.000	0.000	0.000
278	C	287	GLN	0	-0.012	-0.022	14.899	0.063	0.063	0.000	0.000	0.000	0.000
279	C	288	GLU	-1	-0.879	-0.939	15.619	-14.278	-14.278	0.000	0.000	0.000	0.000
280	C	289	SER	0	-0.044	-0.048	19.052	0.419	0.419	0.000	0.000	0.000	0.000
281	C	290	TYR	0	0.067	0.051	22.343	-0.191	-0.191	0.000	0.000	0.000	0.000
282	C	291	SER	0	0.005	-0.008	24.561	0.261	0.261	0.000	0.000	0.000	0.000
283	C	292	SER	0	-0.031	-0.013	25.110	-0.240	-0.240	0.000	0.000	0.000	0.000
284	C	293	LYS	1	0.931	0.975	23.520	9.972	9.972	0.000	0.000	0.000	0.000
285	C	294	LYS	1	0.988	0.970	19.085	12.160	12.160	0.000	0.000	0.000	0.000
286	C	295	LEU	0	-0.082	-0.036	18.302	0.260	0.260	0.000	0.000	0.000	0.000
287	C	297	THR	0	0.071	0.020	12.657	0.198	0.198	0.000	0.000	0.000	0.000
288	C	298	LEU	0	-0.050	-0.027	14.409	0.078	0.078	0.000	0.000	0.000	0.000
289	C	299	ALA	0	0.011	0.009	9.985	-1.043	-1.043	0.000	0.000	0.000	0.000
290	C	300	ILE	0	-0.004	-0.001	10.767	-1.770	-1.770	0.000	0.000	0.000	0.000
291	C	301	HIS	0	-0.020	-0.026	8.277	-0.469	-0.469	0.000	0.000	0.000	0.000
292	C	302	ALA	0	0.001	-0.002	10.478	0.437	0.437	0.000	0.000	0.000	0.000
293	C	303	MET	0	-0.004	0.026	4.278	-2.757	-2.594	0.000	-0.018	-0.145	0.000
294	C	304	ASP	-1	-0.796	-0.874	7.197	-19.571	-19.571	0.000	0.000	0.000	0.000
295	C	305	ILE	0	-0.034	-0.017	2.443	-0.431	0.436	0.604	-0.239	-1.232	0.001
296	C	306	PRO	0	0.005	0.021	5.488	0.929	0.929	0.000	0.000	0.000	0.000
297	C	307	PRO	0	0.148	0.016	7.278	-0.956	-0.956	0.000	0.000	0.000	0.000
298	C	308	PRO	0	-0.160	-0.038	5.550	0.229	0.229	0.000	0.000	0.000	0.000
299	C	309	THR	0	-0.023	-0.069	4.347	-0.862	-0.706	0.000	-0.012	-0.144	0.000
300	C	310	GLY	0	-0.043	0.046	6.811	-0.085	-0.085	0.000	0.000	0.000	0.000
301	C	311	PRO	0	0.044	-0.001	7.456	1.050	1.050	0.000	0.000	0.000	0.000
302	C	312	THR	0	-0.120	-0.091	5.091	0.716	0.716	0.000	0.000	0.000	0.000
303	C	313	TRP	0	0.033	0.015	7.246	-1.412	-1.412	0.000	0.000	0.000	0.000
304	C	314	ALA	0	0.030	0.033	4.139	-0.442	-0.358	0.000	-0.014	-0.069	0.000
305	C	315	LEU	0	-0.041	-0.047	5.991	1.184	1.184	0.000	0.000	0.000	0.000
306	C	316	GLY	0	0.034	0.019	6.709	-1.823	-1.823	0.000	0.000	0.000	0.000
307	C	317	ALA	0	0.022	-0.025	3.476	4.714	4.924	0.006	-0.043	-0.173	0.000
308	C	318	THR	0	-0.081	-0.047	5.598	1.914	1.914	0.000	0.000	0.000	0.000
309	C	319	PHE	0	0.024	0.021	9.084	2.471	2.471	0.000	0.000	0.000	0.000
310	C	320	ILE	0	-0.028	-0.015	6.829	1.397	1.397	0.000	0.000	0.000	0.000
311	C	321	ARG	1	0.853	0.922	6.565	23.375	23.375	0.000	0.000	0.000	0.000
312	C	322	LYS	1	0.824	0.949	9.745	16.224	16.224	0.000	0.000	0.000	0.000
313	C	323	PHE	0	-0.065	-0.030	12.539	1.496	1.496	0.000	0.000	0.000	0.000
314	C	324	TYR	0	0.107	0.078	12.468	-1.401	-1.401	0.000	0.000	0.000	0.000
315	C	325	THR	0	-0.028	-0.041	11.191	0.004	0.004	0.000	0.000	0.000	0.000
316	C	326	GLU	-1	-0.819	-0.914	12.992	-16.084	-16.084	0.000	0.000	0.000	0.000
317	C	327	PHE	0	-0.031	-0.032	9.604	-0.240	-0.240	0.000	0.000	0.000	0.000
318	C	328	ASP	-1	-0.797	-0.928	15.180	-14.271	-14.271	0.000	0.000	0.000	0.000
319	C	329	ARG	1	0.892	0.949	12.167	20.168	20.168	0.000	0.000	0.000	0.000
320	C	330	ARG	1	0.873	0.974	17.698	13.287	13.287	0.000	0.000	0.000	0.000
321	C	331	ASN	0	-0.066	-0.038	20.477	0.801	0.801	0.000	0.000	0.000	0.000
322	C	332	ASN	0	-0.011	0.013	16.064	-0.241	-0.241	0.000	0.000	0.000	0.000
323	C	333	ARG	1	0.939	0.963	17.084	14.330	14.330	0.000	0.000	0.000	0.000
324	C	334	ILE	0	0.044	0.013	12.134	-0.459	-0.459	0.000	0.000	0.000	0.000
325	C	335	GLY	0	0.016	-0.011	16.516	0.955	0.955	0.000	0.000	0.000	0.000
326	C	336	PHE	0	-0.038	-0.027	13.084	-0.863	-0.863	0.000	0.000	0.000	0.000
327	C	337	ALA	0	0.035	0.012	16.780	1.069	1.069	0.000	0.000	0.000	0.000
328	C	338	LEU	0	-0.042	-0.027	16.677	-0.990	-0.990	0.000	0.000	0.000	0.000
329	C	339	ALA	0	0.004	0.005	13.961	0.400	0.400	0.000	0.000	0.000	0.000
330	C	340	ARG	0	0.025	0.039	15.933	-1.795	-1.795	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(C:1341:C61)