FMO DATABASE

FMODB ID: Q8G7Y

Calculation Name: 2V10-C-Xray77

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: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5221045.326207
FMO2-HF: Nuclear repulsion	5090232.652134
FMO2-HF: Total energy	-130812.674072
FMO2-MP2: Total energy	-131192.506658

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.
-111.264	-113.443	149.771	-44.308	-103.292	0.142

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.
-111.264	-113.443	149.771	-44.308	-103.292	-0.142

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 : 0 / q_Mulliken : -0.144 / q_NPA : -0.031

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	0.793	0.872	17.597	1.144	1.144	0.000	0.000	0.000	0.000
2	C	9	SER	0	0.104	0.063	14.293	-0.136	-0.136	0.000	0.000	0.000	0.000
3	C	10	VAL	0	-0.016	0.026	10.496	0.173	0.173	0.000	0.000	0.000	0.000
4	C	11	ILE	0	0.015	-0.008	11.231	-0.108	-0.108	0.000	0.000	0.000	0.000
5	C	12	LEU	0	-0.037	-0.025	5.311	-0.068	-0.068	0.000	0.000	0.000	0.000
6	C	13	THR	0	-0.051	-0.027	7.499	-0.175	-0.175	0.000	0.000	0.000	0.000
7	C	14	ASN	0	-0.006	0.010	6.402	1.084	1.084	0.000	0.000	0.000	0.000
8	C	15	TYR	0	0.032	0.026	6.195	-0.640	-0.640	0.000	0.000	0.000	0.000
9	C	16	MET	0	0.063	0.036	6.678	0.679	0.679	0.000	0.000	0.000	0.000
10	C	17	ASP	-1	-0.841	-0.902	6.792	0.321	0.321	0.000	0.000	0.000	0.000
11	C	18	THR	0	-0.137	-0.108	4.688	-0.219	0.028	-0.001	-0.040	-0.206	0.000
12	C	19	GLN	0	0.063	0.008	1.955	-5.455	-6.145	11.660	-4.168	-6.802	0.004
13	C	20	TYR	0	-0.070	-0.063	2.060	-2.950	-9.104	9.556	1.097	-4.499	0.003
14	C	21	TYR	0	0.026	0.005	2.554	-4.935	-3.957	1.019	-0.370	-1.626	-0.017
15	C	22	GLY	0	0.039	0.010	5.216	-0.261	-0.221	-0.001	-0.003	-0.035	0.000
16	C	23	GLU	-1	-0.989	-0.977	8.428	0.498	0.498	0.000	0.000	0.000	0.000
17	C	24	ILE	0	-0.017	-0.009	11.052	-0.217	-0.217	0.000	0.000	0.000	0.000
18	C	25	GLY	0	0.019	0.007	13.871	0.187	0.187	0.000	0.000	0.000	0.000
19	C	26	ILE	0	-0.021	0.001	12.179	-0.115	-0.115	0.000	0.000	0.000	0.000
20	C	27	GLY	0	0.004	0.004	16.337	0.101	0.101	0.000	0.000	0.000	0.000
21	C	28	THR	0	-0.076	-0.093	19.770	-0.014	-0.014	0.000	0.000	0.000	0.000
22	C	29	PRO	0	-0.027	-0.029	23.229	0.008	0.008	0.000	0.000	0.000	0.000
23	C	30	PRO	0	0.041	0.000	19.604	0.008	0.008	0.000	0.000	0.000	0.000
24	C	31	GLN	0	-0.014	0.026	16.604	0.103	0.103	0.000	0.000	0.000	0.000
25	C	32	THR	0	-0.011	-0.033	15.573	-0.099	-0.099	0.000	0.000	0.000	0.000
26	C	33	PHE	0	-0.009	0.000	10.509	0.151	0.151	0.000	0.000	0.000	0.000
27	C	34	LYS	1	1.022	1.020	9.411	-1.679	-1.679	0.000	0.000	0.000	0.000
28	C	35	VAL	0	-0.050	-0.047	6.681	0.233	0.233	0.000	0.000	0.000	0.000
29	C	36	VAL	0	0.059	0.056	2.067	-0.923	-1.603	6.262	-1.445	-4.137	-0.002
30	C	37	PHE	0	-0.025	-0.002	4.580	-0.635	-0.412	-0.001	-0.022	-0.200	0.000
31	C	38	ASP	-1	-0.677	-0.796	2.304	-37.320	-33.678	2.939	-2.678	-3.904	-0.033
32	C	39	THR	0	-0.039	-0.002	5.077	0.626	0.765	-0.001	-0.009	-0.130	0.000
33	C	40	GLY	0	0.060	0.040	2.794	1.147	2.341	0.217	-0.507	-0.903	0.001
34	C	41	SER	0	-0.114	-0.126	2.355	-5.649	-2.616	5.051	-2.816	-5.268	-0.035
35	C	42	SER	0	0.033	-0.001	3.677	0.662	1.038	0.011	-0.036	-0.351	0.000
36	C	43	ASN	0	-0.018	0.018	4.727	0.843	0.984	-0.001	-0.002	-0.138	0.000
37	C	44	VAL	0	0.006	0.004	6.626	-0.739	-0.739	0.000	0.000	0.000	0.000
38	C	45	TRP	0	-0.004	-0.009	2.083	-0.298	0.358	1.870	-0.471	-2.055	0.001
39	C	46	VAL	0	0.012	0.004	6.987	-0.061	-0.061	0.000	0.000	0.000	0.000
40	C	47	PRO	0	0.034	0.017	8.168	-0.042	-0.042	0.000	0.000	0.000	0.000
41	C	48	SER	0	-0.010	-0.002	10.738	-0.097	-0.097	0.000	0.000	0.000	0.000
42	C	49	SER	0	0.027	0.023	14.104	0.096	0.096	0.000	0.000	0.000	0.000
43	C	50	LYS	1	0.948	0.949	17.048	-0.243	-0.243	0.000	0.000	0.000	0.000
44	C	58	CYS	0	-0.104	-0.103	10.450	0.094	0.094	0.000	0.000	0.000	0.000
45	C	52	SER	0	0.014	0.054	15.578	0.001	0.001	0.000	0.000	0.000	0.000
46	C	53	ARG	1	1.037	0.983	16.281	-0.483	-0.483	0.000	0.000	0.000	0.000
47	C	54	LEU	0	-0.062	-0.038	17.461	-0.008	-0.008	0.000	0.000	0.000	0.000
48	C	55	TYR	0	0.030	0.021	11.856	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	56	THR	-1	0.168	0.184	13.256	0.153	0.153	0.000	0.000	0.000	0.000
50	C	57	ALA	0	-0.074	-0.128	8.901	-0.039	-0.039	0.000	0.000	0.000	0.000
51	C	59	VAL	0	-0.085	-0.061	13.244	-0.097	-0.097	0.000	0.000	0.000	0.000
52	C	60	TYR	0	-0.063	-0.040	11.295	-0.107	-0.107	0.000	0.000	0.000	0.000
53	C	61	HIS	0	0.040	0.065	7.866	0.049	0.049	0.000	0.000	0.000	0.000
54	C	62	LYS	1	0.862	0.952	12.792	-0.658	-0.658	0.000	0.000	0.000	0.000
55	C	63	LEU	0	-0.052	-0.043	12.622	0.000	0.000	0.000	0.000	0.000	0.000
56	C	64	PHE	0	-0.054	-0.035	14.198	-0.056	-0.056	0.000	0.000	0.000	0.000
57	C	65	ASP	-1	-0.814	-0.886	15.768	0.197	0.197	0.000	0.000	0.000	0.000
58	C	66	ALA	0	0.018	0.013	19.175	-0.043	-0.043	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.146	-0.053	20.566	-0.030	-0.030	0.000	0.000	0.000	0.000
60	C	68	ASP	-1	-0.879	-0.947	22.416	0.119	0.119	0.000	0.000	0.000	0.000
61	C	69	SER	0	-0.115	-0.092	21.192	-0.019	-0.019	0.000	0.000	0.000	0.000
62	C	70	SER	0	-0.012	-0.007	23.356	0.007	0.007	0.000	0.000	0.000	0.000
63	C	71	SER	0	-0.063	0.001	22.134	0.008	0.008	0.000	0.000	0.000	0.000
64	C	72	TYR	0	-0.016	0.027	19.135	-0.046	-0.046	0.000	0.000	0.000	0.000
65	C	73	LYS	1	0.878	0.952	21.025	0.339	0.339	0.000	0.000	0.000	0.000
66	C	74	HIS	0	0.023	0.008	20.617	-0.040	-0.040	0.000	0.000	0.000	0.000
67	C	75	ASN	0	-0.037	-0.046	17.180	-0.008	-0.008	0.000	0.000	0.000	0.000
68	C	76	GLY	0	0.026	0.019	17.387	0.034	0.034	0.000	0.000	0.000	0.000
69	C	77	THR	0	-0.031	0.006	14.040	0.037	0.037	0.000	0.000	0.000	0.000
70	C	78	GLU	-1	-0.881	-0.937	13.093	0.229	0.229	0.000	0.000	0.000	0.000
71	C	79	LEU	0	-0.048	-0.030	7.409	-0.065	-0.065	0.000	0.000	0.000	0.000
72	C	80	THR	0	-0.014	-0.034	6.990	0.025	0.025	0.000	0.000	0.000	0.000
73	C	81	LEU	0	-0.021	-0.004	3.738	-0.341	0.144	0.009	-0.076	-0.418	0.000
74	C	82	ARG	1	0.949	0.969	2.723	-2.678	-1.838	0.124	-0.252	-0.712	0.001
75	C	83	TYR	0	0.057	0.032	2.065	-8.513	-9.772	27.845	-6.372	-20.214	-0.026
76	C	84	SER	0	-0.063	-0.078	1.827	-7.507	-10.020	13.299	-3.773	-7.014	0.018
77	C	85	THR	0	0.020	-0.031	3.118	-6.987	-4.280	0.224	-0.552	-2.379	0.001
78	C	86	GLY	0	0.071	0.081	3.939	-0.810	-0.278	0.004	-0.087	-0.450	0.000
79	C	87	THR	0	-0.087	-0.044	4.470	-0.091	0.193	-0.001	-0.017	-0.267	0.000
80	C	88	VAL	0	0.052	0.038	4.379	-0.236	0.012	0.000	-0.020	-0.228	0.000
81	C	89	SER	0	0.049	0.021	7.057	-0.075	-0.075	0.000	0.000	0.000	0.000
82	C	90	GLY	0	0.015	0.014	10.121	0.001	0.001	0.000	0.000	0.000	0.000
83	C	91	PHE	0	-0.011	-0.003	12.064	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	92	LEU	0	-0.006	0.002	11.021	-0.075	-0.075	0.000	0.000	0.000	0.000
85	C	93	SER	0	-0.077	-0.024	14.305	0.060	0.060	0.000	0.000	0.000	0.000
86	C	94	GLN	0	-0.024	-0.006	16.065	-0.134	-0.134	0.000	0.000	0.000	0.000
87	C	95	ASP	-1	-0.606	-0.779	18.017	-0.198	-0.198	0.000	0.000	0.000	0.000
88	C	96	ILE	0	-0.010	-0.015	18.477	-0.106	-0.106	0.000	0.000	0.000	0.000
89	C	97	ILE	0	0.002	0.005	12.697	0.029	0.029	0.000	0.000	0.000	0.000
90	C	98	THR	0	-0.019	-0.010	16.580	-0.017	-0.017	0.000	0.000	0.000	0.000
91	C	99	VAL	0	0.018	0.006	13.365	-0.004	-0.004	0.000	0.000	0.000	0.000
92	C	100	GLY	0	0.006	-0.013	15.277	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	101	GLY	0	-0.010	-0.014	16.401	-0.015	-0.015	0.000	0.000	0.000	0.000
94	C	102	ILE	0	-0.001	0.021	18.353	0.056	0.056	0.000	0.000	0.000	0.000
95	C	103	THR	0	-0.005	-0.011	19.402	-0.063	-0.063	0.000	0.000	0.000	0.000
96	C	104	VAL	0	-0.008	0.008	16.921	0.010	0.010	0.000	0.000	0.000	0.000
97	C	105	THR	0	-0.004	0.007	19.241	0.062	0.062	0.000	0.000	0.000	0.000
98	C	106	GLN	0	-0.066	-0.020	12.921	-0.083	-0.083	0.000	0.000	0.000	0.000
99	C	107	MET	0	0.029	0.000	13.510	0.148	0.148	0.000	0.000	0.000	0.000
100	C	108	PHE	0	-0.020	-0.019	11.240	-0.251	-0.251	0.000	0.000	0.000	0.000
101	C	109	GLY	0	0.018	-0.006	10.382	0.151	0.151	0.000	0.000	0.000	0.000
102	C	110	GLU	-1	-0.777	-0.856	10.111	-0.021	-0.021	0.000	0.000	0.000	0.000
103	C	111	VAL	0	0.008	0.001	6.865	0.034	0.034	0.000	0.000	0.000	0.000
104	C	112	THR	0	-0.028	-0.052	10.265	0.044	0.044	0.000	0.000	0.000	0.000
105	C	113	GLU	-1	-0.996	-0.984	10.991	0.737	0.737	0.000	0.000	0.000	0.000
106	C	114	MET	0	0.009	-0.002	7.827	0.059	0.059	0.000	0.000	0.000	0.000
107	C	115	PRO	0	-0.003	-0.002	7.090	-0.029	-0.029	0.000	0.000	0.000	0.000
108	C	116	ALA	0	0.065	0.019	6.816	0.214	0.214	0.000	0.000	0.000	0.000
109	C	117	LEU	0	-0.019	0.045	5.692	0.129	0.129	0.000	0.000	0.000	0.000
110	C	118	PRO	0	-0.035	-0.031	1.953	0.744	-3.568	12.481	-3.073	-5.096	0.011
111	C	119	PHE	0	0.052	-0.043	2.238	-4.651	-0.426	2.279	-1.599	-4.904	-0.011
112	C	120	MET	0	-0.062	0.037	4.576	0.105	0.221	-0.001	-0.015	-0.101	0.000
113	C	121	LEU	0	-0.067	-0.037	2.255	-1.057	-0.433	1.026	-0.379	-1.270	-0.002
114	C	122	ALA	0	-0.033	0.000	3.532	0.301	1.463	0.041	-0.353	-0.850	0.001
115	C	123	GLU	-1	-0.885	-0.952	4.492	0.784	1.203	0.001	-0.046	-0.374	0.000
116	C	124	PHE	0	-0.094	-0.033	2.448	-8.890	-3.265	2.625	-1.847	-6.402	0.004
117	C	125	ASP	-1	-0.802	-0.932	7.371	1.556	1.556	0.000	0.000	0.000	0.000
118	C	126	GLY	0	0.007	-0.011	4.780	-0.046	0.042	-0.001	-0.009	-0.079	0.000
119	C	127	VAL	0	-0.037	0.003	1.850	16.127	-14.533	42.826	-6.624	-5.543	0.003
120	C	128	VAL	0	0.004	-0.005	4.045	-0.047	0.352	0.004	-0.216	-0.188	0.001
121	C	129	GLY	0	-0.012	0.001	6.289	-1.287	-1.287	0.000	0.000	0.000	0.000
122	C	130	MET	0	-0.047	-0.034	7.186	1.802	1.802	0.000	0.000	0.000	0.000
123	C	131	GLY	0	0.045	0.016	6.690	0.397	0.397	0.000	0.000	0.000	0.000
124	C	132	PHE	0	-0.064	-0.008	7.748	0.949	0.949	0.000	0.000	0.000	0.000
125	C	133	ILE	0	0.026	0.012	8.446	-0.121	-0.121	0.000	0.000	0.000	0.000
126	C	134	GLU	-1	-0.864	-0.951	9.417	-1.481	-1.481	0.000	0.000	0.000	0.000
127	C	135	GLN	0	-0.026	-0.014	2.944	0.554	1.230	0.044	-0.159	-0.561	0.001
128	C	136	ALA	0	-0.027	0.011	4.211	-0.292	-0.076	0.001	-0.042	-0.176	0.000
129	C	137	ILE	0	0.064	0.036	2.680	-0.154	0.412	0.186	-0.130	-0.622	0.000
130	C	138	GLY	0	-0.010	-0.011	5.497	-0.170	-0.170	0.000	0.000	0.000	0.000
131	C	139	ARG	1	0.792	0.895	8.477	0.974	0.974	0.000	0.000	0.000	0.000
132	C	140	VAL	0	0.037	0.024	9.683	0.067	0.067	0.000	0.000	0.000	0.000
133	C	141	THR	0	-0.010	-0.010	10.496	-0.233	-0.233	0.000	0.000	0.000	0.000
134	C	142	PRO	0	0.034	0.021	9.817	0.107	0.107	0.000	0.000	0.000	0.000
135	C	143	ILE	0	0.097	0.040	11.730	0.169	0.169	0.000	0.000	0.000	0.000
136	C	144	PHE	0	0.004	0.001	13.329	0.218	0.218	0.000	0.000	0.000	0.000
137	C	145	ASP	-1	-0.825	-0.910	14.158	-1.849	-1.849	0.000	0.000	0.000	0.000
138	C	146	ASN	0	-0.030	-0.022	15.603	0.271	0.271	0.000	0.000	0.000	0.000
139	C	147	ILE	0	-0.011	-0.012	16.431	0.154	0.154	0.000	0.000	0.000	0.000
140	C	148	ILE	0	-0.028	-0.020	17.647	0.113	0.113	0.000	0.000	0.000	0.000
141	C	149	SER	0	-0.051	-0.017	20.367	0.130	0.130	0.000	0.000	0.000	0.000
142	C	150	GLN	0	-0.113	-0.042	22.211	0.081	0.081	0.000	0.000	0.000	0.000
143	C	151	GLY	0	0.007	0.030	24.543	0.068	0.068	0.000	0.000	0.000	0.000
144	C	152	VAL	0	-0.038	-0.039	23.031	0.046	0.046	0.000	0.000	0.000	0.000
145	C	153	LEU	0	-0.010	0.023	19.183	0.027	0.027	0.000	0.000	0.000	0.000
146	C	154	LYS	1	0.883	0.966	23.259	0.872	0.872	0.000	0.000	0.000	0.000
147	C	155	GLU	-1	-0.912	-0.987	21.760	-1.064	-1.064	0.000	0.000	0.000	0.000
148	C	156	ASP	-1	-0.866	-0.929	19.429	-1.435	-1.435	0.000	0.000	0.000	0.000
149	C	157	VAL	0	0.076	-0.003	18.038	-0.115	-0.115	0.000	0.000	0.000	0.000
150	C	158	PHE	0	-0.005	0.016	11.291	0.214	0.214	0.000	0.000	0.000	0.000
151	C	159	SER	0	0.003	-0.006	13.176	-0.207	-0.207	0.000	0.000	0.000	0.000
152	C	160	PHE	0	-0.041	-0.010	5.511	0.090	0.090	0.000	0.000	0.000	0.000
153	C	161	TYR	0	0.026	0.020	10.005	-0.079	-0.079	0.000	0.000	0.000	0.000
154	C	162	TYR	0	-0.055	-0.075	3.084	0.178	1.036	0.062	-0.286	-0.635	-0.001
155	C	163	ASN	0	0.009	0.025	7.912	-0.097	-0.097	0.000	0.000	0.000	0.000
156	C	164	ARG	1	0.878	0.939	9.122	0.553	0.553	0.000	0.000	0.000	0.000
157	C	165	ASP	-1	-0.782	-0.910	11.195	0.848	0.848	0.000	0.000	0.000	0.000
158	C	166	SER	0	-0.095	-0.044	12.748	-0.121	-0.121	0.000	0.000	0.000	0.000
159	C	167	GLU	-1	-0.897	-0.927	16.240	-0.284	-0.284	0.000	0.000	0.000	0.000
160	C	168	ASN	0	-0.009	-0.007	14.090	-0.083	-0.083	0.000	0.000	0.000	0.000
161	C	169	SER	0	-0.025	-0.010	17.489	0.022	0.022	0.000	0.000	0.000	0.000
162	C	170	GLN	0	-0.007	0.003	16.253	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	171	SER	0	-0.030	-0.024	15.649	-0.051	-0.051	0.000	0.000	0.000	0.000
164	C	172	LEU	0	-0.011	-0.001	12.804	0.085	0.085	0.000	0.000	0.000	0.000
165	C	173	GLY	0	0.039	0.032	9.598	-0.060	-0.060	0.000	0.000	0.000	0.000
166	C	174	GLY	0	0.093	0.017	8.108	-0.115	-0.115	0.000	0.000	0.000	0.000
167	C	175	GLN	0	-0.025	-0.017	9.130	0.085	0.085	0.000	0.000	0.000	0.000
168	C	176	ILE	0	0.004	0.034	7.635	-0.219	-0.219	0.000	0.000	0.000	0.000
169	C	177	VAL	0	0.009	-0.011	11.093	0.296	0.296	0.000	0.000	0.000	0.000
170	C	178	LEU	0	-0.048	-0.019	13.528	-0.145	-0.145	0.000	0.000	0.000	0.000
171	C	179	GLY	0	0.030	-0.019	16.256	0.193	0.193	0.000	0.000	0.000	0.000
172	C	180	GLY	0	-0.013	-0.019	18.121	0.153	0.153	0.000	0.000	0.000	0.000
173	C	181	SER	0	0.039	0.032	16.933	-0.121	-0.121	0.000	0.000	0.000	0.000
174	C	182	ASP	-1	-0.808	-0.887	16.784	-0.700	-0.700	0.000	0.000	0.000	0.000
175	C	183	PRO	0	-0.006	-0.040	18.422	-0.025	-0.025	0.000	0.000	0.000	0.000
176	C	184	GLN	0	-0.174	-0.098	19.822	0.132	0.132	0.000	0.000	0.000	0.000
177	C	185	HIS	0	-0.025	-0.006	15.352	0.055	0.055	0.000	0.000	0.000	0.000
178	C	186	TYR	0	-0.007	0.024	16.305	-0.096	-0.096	0.000	0.000	0.000	0.000
179	C	187	GLU	-1	-0.938	-0.966	18.740	-0.514	-0.514	0.000	0.000	0.000	0.000
180	C	188	GLY	0	0.004	0.011	21.844	-0.040	-0.040	0.000	0.000	0.000	0.000
181	C	189	ASN	0	-0.058	-0.042	23.663	-0.032	-0.032	0.000	0.000	0.000	0.000
182	C	190	PHE	0	0.032	0.029	16.911	-0.024	-0.024	0.000	0.000	0.000	0.000
183	C	191	HIS	0	-0.064	-0.053	20.691	0.181	0.181	0.000	0.000	0.000	0.000
184	C	192	TYR	0	-0.058	0.005	19.976	-0.075	-0.075	0.000	0.000	0.000	0.000
185	C	193	ILE	0	-0.053	-0.009	16.010	0.176	0.176	0.000	0.000	0.000	0.000
186	C	194	ASN	0	0.000	-0.020	17.447	-0.189	-0.189	0.000	0.000	0.000	0.000
187	C	195	LEU	0	-0.060	-0.010	12.922	-0.043	-0.043	0.000	0.000	0.000	0.000
188	C	196	ILE	0	-0.005	0.020	12.461	0.220	0.220	0.000	0.000	0.000	0.000
189	C	197	LYS	1	0.921	0.964	13.270	0.991	0.991	0.000	0.000	0.000	0.000
190	C	198	THR	0	0.004	-0.013	13.422	-0.138	-0.138	0.000	0.000	0.000	0.000
191	C	199	GLY	0	0.046	0.015	11.308	0.138	0.138	0.000	0.000	0.000	0.000
192	C	200	VAL	0	0.014	-0.031	6.624	-0.165	-0.165	0.000	0.000	0.000	0.000
193	C	201	TRP	0	-0.062	-0.008	8.016	0.857	0.857	0.000	0.000	0.000	0.000
194	C	202	GLN	0	0.051	0.050	7.285	-0.437	-0.437	0.000	0.000	0.000	0.000
195	C	203	ILE	0	0.007	-0.009	10.049	0.305	0.305	0.000	0.000	0.000	0.000
196	C	204	GLN	0	-0.018	-0.029	12.735	0.103	0.103	0.000	0.000	0.000	0.000
197	C	205	MET	0	-0.071	-0.030	12.178	-0.027	-0.027	0.000	0.000	0.000	0.000
198	C	206	LYS	1	0.773	0.908	15.607	1.017	1.017	0.000	0.000	0.000	0.000
199	C	207	GLY	0	0.060	0.035	18.017	0.068	0.068	0.000	0.000	0.000	0.000
200	C	208	VAL	0	-0.026	-0.014	15.384	-0.070	-0.070	0.000	0.000	0.000	0.000
201	C	209	SER	0	-0.009	0.008	18.637	0.094	0.094	0.000	0.000	0.000	0.000
202	C	210	VAL	0	0.064	0.028	19.813	-0.041	-0.041	0.000	0.000	0.000	0.000
203	C	211	GLY	0	-0.039	-0.028	22.240	0.055	0.055	0.000	0.000	0.000	0.000
204	C	212	SER	0	0.005	0.003	25.321	-0.036	-0.036	0.000	0.000	0.000	0.000
205	C	213	SER	0	-0.045	-0.038	25.951	0.006	0.006	0.000	0.000	0.000	0.000
206	C	214	THR	0	0.017	0.000	22.016	-0.011	-0.011	0.000	0.000	0.000	0.000
207	C	215	LEU	0	-0.020	0.024	21.745	0.040	0.040	0.000	0.000	0.000	0.000
208	C	216	LEU	0	0.040	0.023	16.824	0.058	0.058	0.000	0.000	0.000	0.000
209	C	221	CYS	0	-0.149	-0.059	13.706	-0.022	-0.022	0.000	0.000	0.000	0.000
210	C	218	GLU	-1	-0.856	-0.984	18.048	-0.258	-0.258	0.000	0.000	0.000	0.000
211	C	219	ASP	-1	-0.920	-0.917	20.285	-0.280	-0.280	0.000	0.000	0.000	0.000
212	C	220	GLY	0	-0.071	-0.019	18.586	-0.011	-0.011	0.000	0.000	0.000	0.000
213	C	222	LEU	0	0.018	0.013	10.249	-0.121	-0.121	0.000	0.000	0.000	0.000
214	C	223	ALA	0	0.049	0.027	9.459	0.095	0.095	0.000	0.000	0.000	0.000
215	C	224	LEU	0	-0.013	0.013	3.013	-0.495	0.058	0.127	-0.094	-0.587	0.000
216	C	225	VAL	0	-0.017	-0.004	7.228	-0.129	-0.129	0.000	0.000	0.000	0.000
217	C	226	ASP	-1	-0.873	-0.973	3.013	-21.476	-18.364	0.299	-1.503	-1.909	-0.012
218	C	227	THR	0	0.033	-0.013	4.961	-1.705	-1.487	-0.001	-0.027	-0.191	0.000
219	C	228	GLY	0	0.035	0.050	2.520	-2.744	-0.514	1.317	-1.350	-2.198	-0.013
220	C	229	ALA	0	0.002	0.018	2.373	-9.690	-6.187	5.518	-2.939	-6.082	-0.038
221	C	230	SER	0	0.019	0.005	2.531	-1.179	0.816	0.240	-0.626	-1.608	-0.004
222	C	231	TYR	0	-0.044	0.001	4.353	1.196	1.398	0.001	-0.024	-0.179	0.000
223	C	232	ILE	0	-0.006	0.010	7.743	-1.011	-1.011	0.000	0.000	0.000	0.000
224	C	233	SER	0	0.003	-0.006	6.378	0.385	0.385	0.000	0.000	0.000	0.000
225	C	234	GLY	0	0.027	0.021	8.259	-0.383	-0.383	0.000	0.000	0.000	0.000
226	C	235	SER	0	0.050	0.040	9.832	0.233	0.233	0.000	0.000	0.000	0.000
227	C	236	THR	0	0.026	-0.051	11.069	-0.166	-0.166	0.000	0.000	0.000	0.000
228	C	237	SER	0	0.002	-0.026	13.233	-0.050	-0.050	0.000	0.000	0.000	0.000
229	C	238	SER	0	0.003	0.034	14.300	-0.057	-0.057	0.000	0.000	0.000	0.000
230	C	239	ILE	0	-0.106	-0.044	11.934	-0.071	-0.071	0.000	0.000	0.000	0.000
231	C	240	GLU	-1	-0.933	-0.948	14.814	0.386	0.386	0.000	0.000	0.000	0.000
232	C	241	LYS	1	0.933	0.948	17.826	0.119	0.119	0.000	0.000	0.000	0.000
233	C	242	LEU	0	-0.011	0.011	16.161	-0.016	-0.016	0.000	0.000	0.000	0.000
234	C	243	MET	0	-0.033	-0.042	15.627	0.005	0.005	0.000	0.000	0.000	0.000
235	C	244	GLU	-1	-0.941	-0.969	19.544	0.137	0.137	0.000	0.000	0.000	0.000
236	C	245	ALA	0	-0.077	-0.027	22.281	0.003	0.003	0.000	0.000	0.000	0.000
237	C	246	LEU	0	-0.025	-0.018	18.911	0.016	0.016	0.000	0.000	0.000	0.000
238	C	247	GLY	0	0.035	0.045	23.241	0.017	0.017	0.000	0.000	0.000	0.000
239	C	248	ALA	0	-0.109	-0.042	19.295	0.039	0.039	0.000	0.000	0.000	0.000
240	C	249	LYS	1	0.863	0.921	20.223	-0.213	-0.213	0.000	0.000	0.000	0.000
241	C	250	LYS	1	1.005	0.995	15.128	-0.729	-0.729	0.000	0.000	0.000	0.000
242	C	251	ARG	1	0.927	1.001	10.563	-0.933	-0.933	0.000	0.000	0.000	0.000
243	C	252	LEU	0	-0.139	-0.051	12.351	0.037	0.037	0.000	0.000	0.000	0.000
244	C	253	PHE	0	0.083	-0.014	9.011	0.053	0.053	0.000	0.000	0.000	0.000
245	C	254	ASP	-1	-0.819	-0.870	10.532	0.840	0.840	0.000	0.000	0.000	0.000
246	C	255	TYR	0	0.040	0.002	12.417	0.016	0.016	0.000	0.000	0.000	0.000
247	C	256	VAL	0	0.003	-0.014	15.157	0.037	0.037	0.000	0.000	0.000	0.000
248	C	257	VAL	0	0.026	0.004	17.472	-0.027	-0.027	0.000	0.000	0.000	0.000
249	C	258	LYS	1	0.844	0.928	20.436	-0.139	-0.139	0.000	0.000	0.000	0.000
250	C	296	CYS	0	-0.026	0.028	16.983	0.032	0.032	0.000	0.000	0.000	0.000
251	C	260	ASN	0	-0.027	-0.021	23.049	-0.024	-0.024	0.000	0.000	0.000	0.000
252	C	261	GLU	-1	-0.768	-0.902	24.681	0.150	0.150	0.000	0.000	0.000	0.000
253	C	262	GLY	0	0.032	0.009	22.232	-0.030	-0.030	0.000	0.000	0.000	0.000
254	C	263	PRO	0	0.039	0.038	22.863	-0.036	-0.036	0.000	0.000	0.000	0.000
255	C	264	THR	0	-0.135	-0.083	24.101	-0.006	-0.006	0.000	0.000	0.000	0.000
256	C	265	LEU	0	-0.022	0.032	20.393	-0.005	-0.005	0.000	0.000	0.000	0.000
257	C	266	PRO	0	0.044	0.032	23.598	-0.016	-0.016	0.000	0.000	0.000	0.000
258	C	267	ASP	-1	-0.782	-0.848	21.545	-0.402	-0.402	0.000	0.000	0.000	0.000
259	C	268	ILE	0	-0.062	-0.039	17.453	0.028	0.028	0.000	0.000	0.000	0.000
260	C	269	SER	0	-0.001	0.000	19.580	-0.074	-0.074	0.000	0.000	0.000	0.000
261	C	270	PHE	0	0.083	0.033	13.565	-0.012	-0.012	0.000	0.000	0.000	0.000
262	C	271	HIS	0	0.116	0.072	17.639	-0.027	-0.027	0.000	0.000	0.000	0.000
263	C	272	LEU	0	0.079	0.059	14.537	0.009	0.009	0.000	0.000	0.000	0.000
264	C	273	GLY	0	0.025	-0.032	18.652	0.077	0.077	0.000	0.000	0.000	0.000
265	C	274	GLY	0	-0.057	-0.047	21.478	0.030	0.030	0.000	0.000	0.000	0.000
266	C	275	LYS	1	0.904	0.958	22.165	0.791	0.791	0.000	0.000	0.000	0.000
267	C	276	GLU	-1	-0.924	-0.980	21.259	-0.659	-0.659	0.000	0.000	0.000	0.000
268	C	277	TYR	0	-0.027	0.003	17.324	0.014	0.014	0.000	0.000	0.000	0.000
269	C	278	THR	0	0.040	0.011	18.921	-0.038	-0.038	0.000	0.000	0.000	0.000
270	C	279	LEU	0	-0.059	-0.012	13.678	-0.058	-0.058	0.000	0.000	0.000	0.000
271	C	280	THR	0	-0.039	-0.016	17.857	0.087	0.087	0.000	0.000	0.000	0.000
272	C	281	SER	0	0.062	-0.001	18.081	-0.019	-0.019	0.000	0.000	0.000	0.000
273	C	282	ALA	0	-0.020	-0.003	18.267	0.040	0.040	0.000	0.000	0.000	0.000
274	C	283	ASP	-1	-0.752	-0.883	14.530	-0.629	-0.629	0.000	0.000	0.000	0.000
275	C	284	TYR	0	-0.084	-0.110	13.257	-0.065	-0.065	0.000	0.000	0.000	0.000
276	C	285	VAL	0	-0.011	0.013	14.561	0.070	0.070	0.000	0.000	0.000	0.000
277	C	286	PHE	0	0.028	0.019	8.921	-0.027	-0.027	0.000	0.000	0.000	0.000
278	C	287	GLN	0	-0.014	-0.022	14.901	0.031	0.031	0.000	0.000	0.000	0.000
279	C	288	GLU	-1	-0.878	-0.939	15.619	0.606	0.606	0.000	0.000	0.000	0.000
280	C	289	SER	0	-0.046	-0.049	19.052	0.035	0.035	0.000	0.000	0.000	0.000
281	C	290	TYR	0	0.066	0.051	22.343	-0.010	-0.010	0.000	0.000	0.000	0.000
282	C	291	SER	0	0.004	-0.009	24.560	-0.019	-0.019	0.000	0.000	0.000	0.000
283	C	292	SER	0	-0.032	-0.014	25.110	0.016	0.016	0.000	0.000	0.000	0.000
284	C	293	LYS	1	0.930	0.975	23.520	-0.373	-0.373	0.000	0.000	0.000	0.000
285	C	294	LYS	1	0.987	0.970	19.085	-0.432	-0.432	0.000	0.000	0.000	0.000
286	C	295	LEU	0	-0.083	-0.037	18.301	-0.040	-0.040	0.000	0.000	0.000	0.000
287	C	297	THR	0	0.072	0.020	12.656	-0.025	-0.025	0.000	0.000	0.000	0.000
288	C	298	LEU	0	-0.053	-0.029	14.410	-0.013	-0.013	0.000	0.000	0.000	0.000
289	C	299	ALA	0	0.013	0.011	9.985	0.104	0.104	0.000	0.000	0.000	0.000
290	C	300	ILE	0	-0.006	-0.001	10.766	-0.458	-0.458	0.000	0.000	0.000	0.000
291	C	301	HIS	0	-0.018	-0.025	8.276	0.078	0.078	0.000	0.000	0.000	0.000
292	C	302	ALA	0	-0.004	-0.005	10.479	-0.254	-0.254	0.000	0.000	0.000	0.000
293	C	303	MET	0	0.001	0.028	4.280	0.334	0.516	0.000	-0.018	-0.165	0.000
294	C	304	ASP	-1	-0.801	-0.876	7.199	0.811	0.811	0.000	0.000	0.000	0.000
295	C	305	ILE	0	-0.023	-0.011	2.445	0.099	1.003	0.606	-0.260	-1.250	0.002
296	C	306	PRO	0	0.003	0.019	5.489	-1.396	-1.396	0.000	0.000	0.000	0.000
297	C	307	PRO	0	0.142	0.013	7.278	0.080	0.080	0.000	0.000	0.000	0.000
298	C	308	PRO	0	-0.161	-0.038	5.550	-0.271	-0.271	0.000	0.000	0.000	0.000
299	C	309	THR	0	-0.020	-0.067	4.347	-0.993	-0.835	0.000	-0.012	-0.146	0.000
300	C	310	GLY	0	-0.040	0.047	6.814	-0.389	-0.389	0.000	0.000	0.000	0.000
301	C	311	PRO	0	0.039	-0.004	7.459	0.050	0.050	0.000	0.000	0.000	0.000
302	C	312	THR	0	-0.119	-0.091	5.091	-0.228	-0.228	0.000	0.000	0.000	0.000
303	C	313	TRP	0	0.029	0.013	7.245	0.201	0.201	0.000	0.000	0.000	0.000
304	C	314	ALA	0	0.038	0.036	4.145	-0.340	-0.254	0.000	-0.014	-0.072	0.000
305	C	315	LEU	0	-0.048	-0.051	5.998	0.440	0.440	0.000	0.000	0.000	0.000
306	C	316	GLY	0	0.043	0.025	6.710	-0.783	-0.783	0.000	0.000	0.000	0.000
307	C	317	ALA	0	0.021	-0.025	3.476	1.054	1.261	0.006	-0.044	-0.168	0.000
308	C	318	THR	0	-0.084	-0.049	5.597	0.557	0.557	0.000	0.000	0.000	0.000
309	C	319	PHE	0	0.021	0.019	9.083	0.460	0.460	0.000	0.000	0.000	0.000
310	C	320	ILE	0	-0.026	-0.014	6.829	0.245	0.245	0.000	0.000	0.000	0.000
311	C	321	ARG	1	0.853	0.923	6.566	0.820	0.820	0.000	0.000	0.000	0.000
312	C	322	LYS	1	0.821	0.947	9.745	1.068	1.068	0.000	0.000	0.000	0.000
313	C	323	PHE	0	-0.067	-0.031	12.539	0.226	0.226	0.000	0.000	0.000	0.000
314	C	324	TYR	0	0.107	0.078	12.468	-0.355	-0.355	0.000	0.000	0.000	0.000
315	C	325	THR	0	-0.027	-0.039	11.193	-0.043	-0.043	0.000	0.000	0.000	0.000
316	C	326	GLU	-1	-0.820	-0.914	12.994	-1.676	-1.676	0.000	0.000	0.000	0.000
317	C	327	PHE	0	-0.027	-0.029	9.605	-0.066	-0.066	0.000	0.000	0.000	0.000
318	C	328	ASP	-1	-0.799	-0.930	15.182	-1.310	-1.310	0.000	0.000	0.000	0.000
319	C	329	ARG	1	0.894	0.951	12.168	2.492	2.492	0.000	0.000	0.000	0.000
320	C	330	ARG	1	0.871	0.973	17.698	1.199	1.199	0.000	0.000	0.000	0.000
321	C	331	ASN	0	-0.069	-0.039	20.479	0.149	0.149	0.000	0.000	0.000	0.000
322	C	332	ASN	0	-0.011	0.013	16.065	0.014	0.014	0.000	0.000	0.000	0.000
323	C	333	ARG	1	0.938	0.962	17.127	1.369	1.369	0.000	0.000	0.000	0.000
324	C	334	ILE	0	0.048	0.016	12.129	-0.123	-0.123	0.000	0.000	0.000	0.000
325	C	335	GLY	0	0.015	-0.012	16.519	0.227	0.227	0.000	0.000	0.000	0.000
326	C	336	PHE	0	-0.035	-0.025	13.084	-0.161	-0.161	0.000	0.000	0.000	0.000
327	C	337	ALA	0	0.033	0.010	16.780	0.184	0.184	0.000	0.000	0.000	0.000
328	C	338	LEU	0	-0.043	-0.027	16.678	-0.156	-0.156	0.000	0.000	0.000	0.000
329	C	339	ALA	0	0.005	0.006	13.962	0.035	0.035	0.000	0.000	0.000	0.000
330	C	340	ARG	0	0.023	0.038	15.934	0.008	0.008	0.000	0.000	0.000	0.000

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