FMO DATABASE

FMODB ID: P7M9K

Calculation Name: 2V10-O-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: O

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	-5205017.317777
FMO2-HF: Nuclear repulsion	5074204.631087
FMO2-HF: Total energy	-130812.686689
FMO2-MP2: Total energy	-131192.861116

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.
-365.879	-354.583	138.445	-48.139	-101.611	0.251

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

Summations of interaction energy for fragment #331(O: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.
-365.879	-354.583	138.445	-48.139	-101.611	-0.251

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.749 / q_NPA : 0.918

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	O	8	SER	1	0.784	0.882	16.951	14.914	14.914	0.000	0.000	0.000	0.000
2	O	9	SER	0	0.062	0.031	14.589	-0.701	-0.701	0.000	0.000	0.000	0.000
3	O	10	VAL	0	0.016	0.015	10.613	0.764	0.764	0.000	0.000	0.000	0.000
4	O	11	ILE	0	-0.002	-0.002	11.292	-0.629	-0.629	0.000	0.000	0.000	0.000
5	O	12	LEU	0	-0.032	0.000	5.409	-0.423	-0.423	0.000	0.000	0.000	0.000
6	O	13	THR	0	-0.002	0.018	7.834	1.274	1.274	0.000	0.000	0.000	0.000
7	O	14	ASN	0	0.016	0.004	6.276	-1.278	-1.278	0.000	0.000	0.000	0.000
8	O	15	TYR	0	-0.017	-0.008	6.102	0.713	0.713	0.000	0.000	0.000	0.000
9	O	16	MET	0	0.013	-0.019	6.964	-0.310	-0.310	0.000	0.000	0.000	0.000
10	O	17	ASP	-1	-0.860	-0.907	6.763	-17.404	-17.404	0.000	0.000	0.000	0.000
11	O	18	THR	0	-0.041	-0.045	5.307	-1.784	-1.784	0.000	0.000	0.000	0.000
12	O	19	GLN	0	0.041	0.043	2.051	-6.883	-4.141	6.307	-3.499	-5.550	0.004
13	O	20	TYR	0	-0.024	-0.009	1.956	-6.141	-9.217	8.559	-0.516	-4.966	0.020
14	O	21	TYR	0	0.018	0.006	3.391	-4.148	-3.101	0.072	-0.282	-0.837	-0.001
15	O	22	GLY	0	0.018	-0.015	5.917	1.601	1.601	0.000	0.000	0.000	0.000
16	O	23	GLU	-1	-0.932	-0.943	9.134	-17.071	-17.071	0.000	0.000	0.000	0.000
17	O	24	ILE	0	-0.059	-0.040	10.960	0.226	0.226	0.000	0.000	0.000	0.000
18	O	25	GLY	0	-0.027	-0.004	13.506	0.516	0.516	0.000	0.000	0.000	0.000
19	O	26	ILE	0	0.040	0.034	12.229	-0.207	-0.207	0.000	0.000	0.000	0.000
20	O	27	GLY	0	0.056	0.026	16.700	0.384	0.384	0.000	0.000	0.000	0.000
21	O	28	THR	0	-0.068	-0.022	20.226	0.209	0.209	0.000	0.000	0.000	0.000
22	O	29	PRO	0	0.042	0.006	23.851	0.391	0.391	0.000	0.000	0.000	0.000
23	O	30	PRO	0	-0.034	-0.015	19.628	-0.186	-0.186	0.000	0.000	0.000	0.000
24	O	31	GLN	0	-0.002	0.006	17.224	0.066	0.066	0.000	0.000	0.000	0.000
25	O	32	THR	0	-0.056	-0.048	15.994	-0.476	-0.476	0.000	0.000	0.000	0.000
26	O	33	PHE	0	0.028	0.001	11.291	0.501	0.501	0.000	0.000	0.000	0.000
27	O	34	LYS	1	0.904	1.060	8.044	17.754	17.754	0.000	0.000	0.000	0.000
28	O	35	VAL	0	0.051	0.000	6.401	-0.739	-0.739	0.000	0.000	0.000	0.000
29	O	36	VAL	0	0.045	0.050	2.033	1.031	-0.087	6.737	-1.295	-4.324	-0.006
30	O	37	PHE	0	0.032	-0.005	4.595	-1.491	-1.181	-0.001	-0.024	-0.286	0.000
31	O	38	ASP	-1	-0.719	-0.787	1.674	-125.041	-129.006	22.756	-9.495	-9.296	-0.099
32	O	39	THR	0	0.016	0.009	4.566	3.076	3.299	-0.001	-0.024	-0.199	0.000
33	O	40	GLY	0	0.042	0.034	2.463	5.745	7.259	0.881	-1.042	-1.353	0.003
34	O	41	SER	0	-0.009	-0.069	1.933	-21.479	-17.761	7.315	-4.606	-6.427	-0.055
35	O	42	SER	0	-0.014	0.009	3.692	2.728	3.016	0.006	-0.012	-0.282	0.000
36	O	43	ASN	0	0.004	-0.006	4.953	1.780	1.940	-0.001	-0.002	-0.157	0.000
37	O	44	VAL	0	0.009	0.016	7.033	-3.001	-3.001	0.000	0.000	0.000	0.000
38	O	45	TRP	0	-0.023	-0.003	3.345	2.353	3.027	0.027	-0.121	-0.581	0.001
39	O	46	VAL	0	0.066	0.050	6.952	-2.153	-2.153	0.000	0.000	0.000	0.000
40	O	47	PRO	0	0.045	0.019	8.565	0.449	0.449	0.000	0.000	0.000	0.000
41	O	48	SER	0	-0.017	-0.011	11.150	1.131	1.131	0.000	0.000	0.000	0.000
42	O	49	SER	0	0.057	-0.010	14.767	0.074	0.074	0.000	0.000	0.000	0.000
43	O	50	LYS	1	0.873	0.960	18.075	13.080	13.080	0.000	0.000	0.000	0.000
44	O	58	CYS	0	-0.057	-0.021	10.682	-0.834	-0.834	0.000	0.000	0.000	0.000
45	O	52	SER	0	-0.001	0.049	16.519	0.884	0.884	0.000	0.000	0.000	0.000
46	O	53	ARG	1	0.994	0.963	17.271	10.926	10.926	0.000	0.000	0.000	0.000
47	O	54	LEU	0	-0.028	-0.043	18.726	0.187	0.187	0.000	0.000	0.000	0.000
48	O	55	TYR	0	-0.008	0.018	13.306	-0.097	-0.097	0.000	0.000	0.000	0.000
49	O	56	THR	0	0.082	0.024	12.358	-0.204	-0.204	0.000	0.000	0.000	0.000
50	O	57	ALA	0	0.037	0.025	9.631	0.204	0.204	0.000	0.000	0.000	0.000
51	O	59	VAL	0	-0.071	-0.026	13.380	0.428	0.428	0.000	0.000	0.000	0.000
52	O	60	TYR	0	-0.094	-0.054	11.866	0.926	0.926	0.000	0.000	0.000	0.000
53	O	61	HIS	0	0.034	0.016	6.381	-1.314	-1.314	0.000	0.000	0.000	0.000
54	O	62	LYS	1	0.873	0.976	11.524	15.766	15.766	0.000	0.000	0.000	0.000
55	O	63	LEU	0	-0.060	-0.046	12.784	-0.904	-0.904	0.000	0.000	0.000	0.000
56	O	64	PHE	0	-0.036	-0.030	14.334	0.464	0.464	0.000	0.000	0.000	0.000
57	O	65	ASP	-1	-0.786	-0.889	15.963	-12.104	-12.104	0.000	0.000	0.000	0.000
58	O	66	ALA	0	-0.042	-0.005	19.290	0.412	0.412	0.000	0.000	0.000	0.000
59	O	67	SER	0	-0.225	-0.144	20.848	0.345	0.345	0.000	0.000	0.000	0.000
60	O	68	ASP	-1	-0.778	-0.832	22.503	-10.815	-10.815	0.000	0.000	0.000	0.000
61	O	69	SER	0	-0.112	-0.080	21.355	-0.073	-0.073	0.000	0.000	0.000	0.000
62	O	70	SER	0	0.027	0.013	23.618	0.133	0.133	0.000	0.000	0.000	0.000
63	O	71	SER	0	-0.116	-0.075	22.187	0.337	0.337	0.000	0.000	0.000	0.000
64	O	72	TYR	0	0.022	0.043	19.363	-0.420	-0.420	0.000	0.000	0.000	0.000
65	O	73	LYS	1	0.898	0.937	21.676	11.979	11.979	0.000	0.000	0.000	0.000
66	O	74	HIS	0	0.012	0.000	20.953	-0.603	-0.603	0.000	0.000	0.000	0.000
67	O	75	ASN	0	-0.032	-0.036	17.217	-0.165	-0.165	0.000	0.000	0.000	0.000
68	O	76	GLY	0	0.017	0.010	18.057	0.343	0.343	0.000	0.000	0.000	0.000
69	O	77	THR	0	-0.048	0.000	14.336	-0.348	-0.348	0.000	0.000	0.000	0.000
70	O	78	GLU	-1	-0.881	-0.939	13.279	-15.177	-15.177	0.000	0.000	0.000	0.000
71	O	79	LEU	0	-0.019	0.004	8.267	-0.678	-0.678	0.000	0.000	0.000	0.000
72	O	80	THR	0	0.004	-0.012	6.351	0.625	0.625	0.000	0.000	0.000	0.000
73	O	81	LEU	0	-0.061	-0.045	3.607	-0.651	-0.201	0.006	-0.062	-0.394	0.000
74	O	82	ARG	1	0.916	0.959	2.610	20.967	22.221	0.288	-0.426	-1.116	-0.001
75	O	83	TYR	0	0.093	0.036	1.739	-7.808	-11.396	27.274	-8.490	-15.196	-0.034
76	O	84	SER	0	-0.057	-0.043	1.833	-11.522	-19.593	19.936	-3.213	-8.652	0.031
77	O	85	THR	0	0.041	-0.024	2.326	-10.523	-7.350	1.085	-1.278	-2.980	-0.005
78	O	86	GLY	0	0.001	0.016	3.019	-8.856	-7.067	0.162	-0.745	-1.206	-0.006
79	O	87	THR	0	-0.018	0.003	5.072	-3.207	-2.990	-0.001	-0.011	-0.206	0.000
80	O	88	VAL	0	0.042	0.040	5.845	1.154	1.154	0.000	0.000	0.000	0.000
81	O	89	SER	0	0.000	-0.006	7.777	-1.319	-1.319	0.000	0.000	0.000	0.000
82	O	90	GLY	0	0.021	0.001	10.094	0.067	0.067	0.000	0.000	0.000	0.000
83	O	91	PHE	0	-0.069	-0.017	12.646	0.574	0.574	0.000	0.000	0.000	0.000
84	O	92	LEU	0	-0.006	-0.008	10.977	-0.146	-0.146	0.000	0.000	0.000	0.000
85	O	93	SER	0	-0.017	0.002	14.635	1.245	1.245	0.000	0.000	0.000	0.000
86	O	94	GLN	0	0.040	0.000	16.436	-0.237	-0.237	0.000	0.000	0.000	0.000
87	O	95	ASP	-1	-0.726	-0.857	18.326	-13.352	-13.352	0.000	0.000	0.000	0.000
88	O	96	ILE	0	0.002	-0.004	19.650	-0.274	-0.274	0.000	0.000	0.000	0.000
89	O	97	ILE	0	0.003	0.012	13.153	-0.105	-0.105	0.000	0.000	0.000	0.000
90	O	98	THR	0	-0.075	-0.012	16.667	0.451	0.451	0.000	0.000	0.000	0.000
91	O	99	VAL	0	0.074	0.013	13.300	-0.487	-0.487	0.000	0.000	0.000	0.000
92	O	100	GLY	0	0.030	0.039	15.741	0.365	0.365	0.000	0.000	0.000	0.000
93	O	101	GLY	0	0.038	0.001	16.739	0.414	0.414	0.000	0.000	0.000	0.000
94	O	102	ILE	0	-0.106	-0.059	18.230	0.594	0.594	0.000	0.000	0.000	0.000
95	O	103	THR	0	-0.014	-0.015	19.663	-0.427	-0.427	0.000	0.000	0.000	0.000
96	O	104	VAL	0	0.028	0.004	16.776	0.408	0.408	0.000	0.000	0.000	0.000
97	O	105	THR	0	0.017	0.011	19.460	0.244	0.244	0.000	0.000	0.000	0.000
98	O	106	GLN	0	-0.086	-0.052	13.196	-1.452	-1.452	0.000	0.000	0.000	0.000
99	O	107	MET	0	-0.061	-0.012	13.454	0.861	0.861	0.000	0.000	0.000	0.000
100	O	108	PHE	0	-0.004	-0.001	11.824	-1.495	-1.495	0.000	0.000	0.000	0.000
101	O	109	GLY	0	0.013	-0.007	11.114	0.880	0.880	0.000	0.000	0.000	0.000
102	O	110	GLU	-1	-0.817	-0.879	11.538	-15.812	-15.812	0.000	0.000	0.000	0.000
103	O	111	VAL	0	-0.055	-0.028	7.903	0.469	0.469	0.000	0.000	0.000	0.000
104	O	112	THR	0	0.026	-0.008	11.264	0.833	0.833	0.000	0.000	0.000	0.000
105	O	113	GLU	-1	-0.902	-0.965	11.761	-16.408	-16.408	0.000	0.000	0.000	0.000
106	O	114	MET	0	-0.009	-0.025	8.124	-2.003	-2.003	0.000	0.000	0.000	0.000
107	O	115	PRO	0	-0.017	0.018	6.474	1.510	1.510	0.000	0.000	0.000	0.000
108	O	116	ALA	0	-0.021	-0.033	7.427	-1.425	-1.425	0.000	0.000	0.000	0.000
109	O	117	LEU	0	-0.004	-0.014	7.343	0.405	0.405	0.000	0.000	0.000	0.000
110	O	118	PRO	0	0.031	0.033	2.397	-1.064	-0.018	0.946	-0.537	-1.455	0.001
111	O	119	PHE	0	-0.026	-0.051	2.715	-6.583	-3.301	0.809	-1.434	-2.657	-0.018
112	O	120	MET	0	0.009	0.032	5.055	0.060	0.191	-0.001	-0.022	-0.109	0.000
113	O	121	LEU	0	0.009	0.018	2.314	1.170	1.517	0.985	-0.300	-1.032	0.000
114	O	122	ALA	0	-0.046	-0.029	2.059	-3.112	-2.448	3.370	-1.934	-2.100	-0.002
115	O	123	GLU	-1	-0.885	-0.948	2.802	-13.979	-16.444	0.223	2.636	-0.394	-0.002
116	O	124	PHE	0	-0.082	-0.090	2.572	-3.310	0.599	1.051	-1.237	-3.723	-0.005
117	O	125	ASP	-1	-0.790	-0.946	6.656	-20.570	-20.570	0.000	0.000	0.000	0.000
118	O	126	GLY	0	-0.005	-0.008	5.361	0.227	0.227	0.000	0.000	0.000	0.000
119	O	127	VAL	0	-0.042	-0.018	2.346	-3.697	-2.404	2.310	-0.673	-2.930	0.000
120	O	128	VAL	0	0.028	0.018	4.337	3.264	3.442	0.000	-0.046	-0.134	0.000
121	O	129	GLY	0	-0.050	-0.036	6.151	-2.079	-2.079	0.000	0.000	0.000	0.000
122	O	130	MET	0	-0.058	-0.028	7.057	5.797	5.797	0.000	0.000	0.000	0.000
123	O	131	GLY	0	0.000	-0.001	6.356	1.155	1.155	0.000	0.000	0.000	0.000
124	O	132	PHE	0	-0.026	-0.010	7.432	3.723	3.723	0.000	0.000	0.000	0.000
125	O	133	ILE	0	0.123	0.043	7.935	-1.560	-1.560	0.000	0.000	0.000	0.000
126	O	134	GLU	-1	-0.949	-0.954	8.270	-20.435	-20.435	0.000	0.000	0.000	0.000
127	O	135	GLN	0	-0.071	-0.035	3.763	-5.171	-4.497	0.011	-0.105	-0.581	0.000
128	O	136	ALA	0	-0.013	-0.014	3.652	-3.100	-2.666	0.008	-0.147	-0.296	-0.001
129	O	137	ILE	0	-0.049	-0.017	2.301	2.298	1.764	2.555	-0.286	-1.735	0.002
130	O	138	GLY	0	0.046	0.006	5.438	0.254	0.254	0.000	0.000	0.000	0.000
131	O	139	ARG	1	0.808	0.918	8.239	20.291	20.291	0.000	0.000	0.000	0.000
132	O	140	VAL	0	0.047	0.050	9.099	1.467	1.467	0.000	0.000	0.000	0.000
133	O	141	THR	0	-0.002	-0.025	10.146	-1.260	-1.260	0.000	0.000	0.000	0.000
134	O	142	PRO	0	0.091	0.057	9.540	0.339	0.339	0.000	0.000	0.000	0.000
135	O	143	ILE	0	0.048	0.029	11.413	1.571	1.571	0.000	0.000	0.000	0.000
136	O	144	PHE	0	0.013	-0.003	12.915	1.185	1.185	0.000	0.000	0.000	0.000
137	O	145	ASP	-1	-0.895	-0.957	13.377	-18.746	-18.746	0.000	0.000	0.000	0.000
138	O	146	ASN	0	0.026	0.010	15.742	0.405	0.405	0.000	0.000	0.000	0.000
139	O	147	ILE	0	-0.007	-0.004	15.583	1.072	1.072	0.000	0.000	0.000	0.000
140	O	148	ILE	0	-0.003	0.021	18.470	1.109	1.109	0.000	0.000	0.000	0.000
141	O	149	SER	0	-0.083	-0.047	20.370	0.917	0.917	0.000	0.000	0.000	0.000
142	O	150	GLN	0	-0.041	-0.009	22.253	0.420	0.420	0.000	0.000	0.000	0.000
143	O	151	GLY	0	-0.037	-0.017	24.390	0.591	0.591	0.000	0.000	0.000	0.000
144	O	152	VAL	0	-0.040	-0.041	22.476	0.163	0.163	0.000	0.000	0.000	0.000
145	O	153	LEU	0	-0.025	0.001	18.212	0.270	0.270	0.000	0.000	0.000	0.000
146	O	154	LYS	1	0.917	0.947	21.866	11.821	11.821	0.000	0.000	0.000	0.000
147	O	155	GLU	-1	-0.944	-0.970	20.819	-12.642	-12.642	0.000	0.000	0.000	0.000
148	O	156	ASP	-1	-0.856	-0.908	19.737	-16.276	-16.276	0.000	0.000	0.000	0.000
149	O	157	VAL	0	0.009	-0.007	16.818	-0.421	-0.421	0.000	0.000	0.000	0.000
150	O	158	PHE	0	-0.032	-0.013	10.375	0.090	0.090	0.000	0.000	0.000	0.000
151	O	159	SER	0	0.053	0.022	12.180	-0.803	-0.803	0.000	0.000	0.000	0.000
152	O	160	PHE	0	-0.036	-0.016	5.087	-0.273	-0.273	0.000	0.000	0.000	0.000
153	O	161	TYR	0	0.028	0.029	8.862	0.413	0.413	0.000	0.000	0.000	0.000
154	O	162	TYR	0	-0.037	-0.080	2.064	-1.808	-0.546	3.752	-2.159	-2.855	0.010
155	O	163	ASN	0	-0.015	-0.001	7.253	0.725	0.725	0.000	0.000	0.000	0.000
156	O	164	ARG	1	0.922	0.936	8.601	13.801	13.801	0.000	0.000	0.000	0.000
157	O	165	ASP	-1	-0.788	-0.887	11.296	-13.018	-13.018	0.000	0.000	0.000	0.000
158	O	166	SER	0	-0.052	-0.032	14.464	0.439	0.439	0.000	0.000	0.000	0.000
159	O	167	GLU	-1	-0.783	-0.866	15.648	-12.197	-12.197	0.000	0.000	0.000	0.000
160	O	168	ASN	0	-0.123	-0.064	18.502	0.504	0.504	0.000	0.000	0.000	0.000
161	O	169	SER	0	-0.012	-0.004	18.339	0.504	0.504	0.000	0.000	0.000	0.000
162	O	170	GLN	0	-0.070	-0.023	17.741	0.018	0.018	0.000	0.000	0.000	0.000
163	O	171	SER	0	-0.006	-0.046	13.545	-0.443	-0.443	0.000	0.000	0.000	0.000
164	O	172	LEU	0	-0.047	-0.019	12.876	0.302	0.302	0.000	0.000	0.000	0.000
165	O	173	GLY	0	-0.057	-0.002	9.368	-0.418	-0.418	0.000	0.000	0.000	0.000
166	O	174	GLY	0	0.073	-0.009	7.655	-1.149	-1.149	0.000	0.000	0.000	0.000
167	O	175	GLN	0	-0.042	-0.050	8.736	0.255	0.255	0.000	0.000	0.000	0.000
168	O	176	ILE	0	0.026	0.042	7.152	-0.695	-0.695	0.000	0.000	0.000	0.000
169	O	177	VAL	0	-0.061	-0.020	10.599	1.196	1.196	0.000	0.000	0.000	0.000
170	O	178	LEU	0	-0.008	-0.015	12.325	-0.315	-0.315	0.000	0.000	0.000	0.000
171	O	179	GLY	0	-0.048	-0.047	15.136	0.922	0.922	0.000	0.000	0.000	0.000
172	O	180	GLY	0	0.089	0.029	17.020	0.716	0.716	0.000	0.000	0.000	0.000
173	O	181	SER	0	-0.024	0.007	16.249	-0.670	-0.670	0.000	0.000	0.000	0.000
174	O	182	ASP	-1	-0.778	-0.885	16.127	-12.705	-12.705	0.000	0.000	0.000	0.000
175	O	183	PRO	0	0.006	-0.024	17.297	-0.254	-0.254	0.000	0.000	0.000	0.000
176	O	184	GLN	0	-0.114	-0.031	19.088	0.741	0.741	0.000	0.000	0.000	0.000
177	O	185	HIS	0	-0.016	-0.023	14.239	0.251	0.251	0.000	0.000	0.000	0.000
178	O	186	TYR	0	0.006	-0.012	15.445	-0.368	-0.368	0.000	0.000	0.000	0.000
179	O	187	GLU	-1	-0.923	-0.951	17.618	-10.914	-10.914	0.000	0.000	0.000	0.000
180	O	188	GLY	0	-0.080	-0.044	20.691	-0.174	-0.174	0.000	0.000	0.000	0.000
181	O	189	ASN	0	-0.029	-0.046	22.523	-0.511	-0.511	0.000	0.000	0.000	0.000
182	O	190	PHE	0	0.023	0.039	16.068	-0.036	-0.036	0.000	0.000	0.000	0.000
183	O	191	HIS	0	-0.047	-0.045	20.413	0.922	0.922	0.000	0.000	0.000	0.000
184	O	192	TYR	0	-0.077	-0.036	19.056	-0.209	-0.209	0.000	0.000	0.000	0.000
185	O	193	ILE	0	-0.002	0.014	16.281	0.779	0.779	0.000	0.000	0.000	0.000
186	O	194	ASN	0	-0.079	-0.047	16.470	-0.686	-0.686	0.000	0.000	0.000	0.000
187	O	195	LEU	0	0.008	0.021	12.702	0.032	0.032	0.000	0.000	0.000	0.000
188	O	196	ILE	0	-0.013	0.006	12.557	1.060	1.060	0.000	0.000	0.000	0.000
189	O	197	LYS	1	0.889	0.937	10.882	19.885	19.885	0.000	0.000	0.000	0.000
190	O	198	THR	0	0.008	0.025	12.707	-1.427	-1.427	0.000	0.000	0.000	0.000
191	O	199	GLY	0	0.031	0.015	10.548	0.440	0.440	0.000	0.000	0.000	0.000
192	O	200	VAL	0	0.006	-0.001	5.858	-2.298	-2.298	0.000	0.000	0.000	0.000
193	O	201	TRP	0	-0.038	-0.013	7.636	3.889	3.889	0.000	0.000	0.000	0.000
194	O	202	GLN	0	0.014	0.005	7.956	-1.891	-1.891	0.000	0.000	0.000	0.000
195	O	203	ILE	0	0.027	0.011	9.478	1.661	1.661	0.000	0.000	0.000	0.000
196	O	204	GLN	0	-0.003	-0.008	12.263	-0.104	-0.104	0.000	0.000	0.000	0.000
197	O	205	MET	0	-0.111	-0.070	13.975	0.003	0.003	0.000	0.000	0.000	0.000
198	O	206	LYS	1	0.954	0.979	15.970	12.842	12.842	0.000	0.000	0.000	0.000
199	O	207	GLY	0	0.074	0.077	18.005	0.639	0.639	0.000	0.000	0.000	0.000
200	O	208	VAL	0	-0.095	-0.055	15.700	-0.316	-0.316	0.000	0.000	0.000	0.000
201	O	209	SER	0	0.013	0.010	18.918	0.588	0.588	0.000	0.000	0.000	0.000
202	O	210	VAL	0	-0.026	0.004	20.653	-0.225	-0.225	0.000	0.000	0.000	0.000
203	O	211	GLY	0	0.055	-0.003	23.031	0.491	0.491	0.000	0.000	0.000	0.000
204	O	212	SER	0	-0.037	-0.015	25.485	-0.030	-0.030	0.000	0.000	0.000	0.000
205	O	213	SER	0	-0.015	-0.010	27.736	0.191	0.191	0.000	0.000	0.000	0.000
206	O	214	THR	0	0.035	0.000	22.656	-0.379	-0.379	0.000	0.000	0.000	0.000
207	O	215	LEU	0	-0.047	-0.013	23.151	0.090	0.090	0.000	0.000	0.000	0.000
208	O	216	LEU	0	-0.013	-0.022	17.473	0.135	0.135	0.000	0.000	0.000	0.000
209	O	221	CYS	0	-0.042	-0.007	14.098	-0.618	-0.618	0.000	0.000	0.000	0.000
210	O	218	GLU	-1	-0.875	-0.916	18.588	-12.089	-12.089	0.000	0.000	0.000	0.000
211	O	219	ASP	-1	-1.016	-1.025	21.295	-11.831	-11.831	0.000	0.000	0.000	0.000
212	O	220	GLY	0	0.043	0.025	18.356	-0.150	-0.150	0.000	0.000	0.000	0.000
213	O	222	LEU	0	-0.017	0.001	9.985	-0.131	-0.131	0.000	0.000	0.000	0.000
214	O	223	ALA	0	0.037	0.014	9.214	-0.451	-0.451	0.000	0.000	0.000	0.000
215	O	224	LEU	0	-0.021	-0.013	2.632	0.203	0.530	0.850	-0.186	-0.991	0.000
216	O	225	VAL	0	0.004	-0.002	6.717	0.474	0.474	0.000	0.000	0.000	0.000
217	O	226	ASP	-1	-0.837	-0.943	2.366	-77.381	-74.475	2.641	-2.212	-3.334	-0.026
218	O	227	THR	0	0.004	-0.011	4.359	0.476	0.848	0.000	-0.103	-0.270	0.000
219	O	228	GLY	0	0.075	0.084	1.979	3.117	-1.464	12.071	-3.291	-4.199	-0.016
220	O	229	ALA	0	-0.017	0.000	2.280	-18.771	-17.517	5.304	-0.435	-6.123	-0.045
221	O	230	SER	0	0.005	-0.024	3.605	3.013	4.075	0.034	-0.240	-0.856	-0.001
222	O	231	TYR	0	-0.013	0.003	4.715	3.012	3.215	0.000	-0.015	-0.188	0.000
223	O	232	ILE	0	0.014	0.024	7.669	-2.396	-2.396	0.000	0.000	0.000	0.000
224	O	233	SER	0	0.051	-0.004	7.582	-0.012	-0.012	0.000	0.000	0.000	0.000
225	O	234	GLY	0	-0.007	-0.026	9.539	0.694	0.694	0.000	0.000	0.000	0.000
226	O	235	SER	0	-0.023	0.023	10.903	-0.349	-0.349	0.000	0.000	0.000	0.000
227	O	236	THR	0	-0.001	-0.076	11.829	0.337	0.337	0.000	0.000	0.000	0.000
228	O	237	SER	0	0.076	0.035	14.297	0.149	0.149	0.000	0.000	0.000	0.000
229	O	238	SER	0	-0.023	0.001	14.818	0.710	0.710	0.000	0.000	0.000	0.000
230	O	239	ILE	0	0.033	0.028	13.264	0.492	0.492	0.000	0.000	0.000	0.000
231	O	240	GLU	-1	-0.966	-0.976	16.316	-13.135	-13.135	0.000	0.000	0.000	0.000
232	O	241	LYS	1	0.902	0.950	19.347	13.535	13.535	0.000	0.000	0.000	0.000
233	O	242	LEU	0	-0.011	-0.018	16.767	0.502	0.502	0.000	0.000	0.000	0.000
234	O	243	MET	0	-0.007	-0.012	17.071	0.614	0.614	0.000	0.000	0.000	0.000
235	O	244	GLU	-1	-0.978	-0.977	21.343	-10.451	-10.451	0.000	0.000	0.000	0.000
236	O	245	ALA	0	-0.019	-0.012	23.448	0.484	0.484	0.000	0.000	0.000	0.000
237	O	246	LEU	0	-0.120	-0.044	19.894	0.274	0.274	0.000	0.000	0.000	0.000
238	O	247	GLY	0	0.052	0.041	23.915	0.391	0.391	0.000	0.000	0.000	0.000
239	O	248	ALA	0	-0.045	-0.017	21.745	0.139	0.139	0.000	0.000	0.000	0.000
240	O	249	LYS	1	0.943	0.947	23.136	10.713	10.713	0.000	0.000	0.000	0.000
241	O	250	LYS	1	0.965	1.002	18.217	13.711	13.711	0.000	0.000	0.000	0.000
242	O	251	ARG	1	0.687	0.890	14.002	15.391	15.391	0.000	0.000	0.000	0.000
243	O	252	LEU	0	-0.032	-0.031	18.081	0.342	0.342	0.000	0.000	0.000	0.000
244	O	253	PHE	0	0.045	-0.016	13.737	-0.098	-0.098	0.000	0.000	0.000	0.000
245	O	254	ASP	-1	-0.714	-0.888	12.371	-17.069	-17.069	0.000	0.000	0.000	0.000
246	O	255	TYR	0	0.022	0.040	15.207	1.127	1.127	0.000	0.000	0.000	0.000
247	O	256	VAL	0	-0.074	-0.045	17.717	-0.151	-0.151	0.000	0.000	0.000	0.000
248	O	257	VAL	0	0.136	0.091	20.306	0.278	0.278	0.000	0.000	0.000	0.000
249	O	258	LYS	1	0.880	0.967	22.139	9.344	9.344	0.000	0.000	0.000	0.000
250	O	296	CYS	0	0.027	-0.002	18.960	0.187	0.187	0.000	0.000	0.000	0.000
251	O	260	ASN	0	-0.030	-0.006	24.511	0.161	0.161	0.000	0.000	0.000	0.000
252	O	261	GLU	-1	-0.902	-0.976	26.173	-10.303	-10.303	0.000	0.000	0.000	0.000
253	O	262	GLY	0	0.050	0.038	23.151	-0.106	-0.106	0.000	0.000	0.000	0.000
254	O	263	PRO	0	-0.032	-0.034	23.465	-0.212	-0.212	0.000	0.000	0.000	0.000
255	O	264	THR	0	-0.056	-0.025	24.919	0.193	0.193	0.000	0.000	0.000	0.000
256	O	265	LEU	0	-0.042	-0.004	21.866	0.086	0.086	0.000	0.000	0.000	0.000
257	O	266	PRO	0	-0.011	0.023	23.874	0.034	0.034	0.000	0.000	0.000	0.000
258	O	267	ASP	-1	-0.782	-0.853	21.145	-11.987	-11.987	0.000	0.000	0.000	0.000
259	O	268	ILE	0	-0.041	-0.029	17.524	0.037	0.037	0.000	0.000	0.000	0.000
260	O	269	SER	0	-0.039	-0.016	19.318	-0.123	-0.123	0.000	0.000	0.000	0.000
261	O	270	PHE	0	0.050	0.007	14.446	0.044	0.044	0.000	0.000	0.000	0.000
262	O	271	HIS	0	0.107	0.077	18.086	0.017	0.017	0.000	0.000	0.000	0.000
263	O	272	LEU	0	-0.029	-0.035	14.613	-0.282	-0.282	0.000	0.000	0.000	0.000
264	O	273	GLY	0	0.086	0.030	18.610	0.198	0.198	0.000	0.000	0.000	0.000
265	O	274	GLY	0	-0.190	-0.093	20.034	0.530	0.530	0.000	0.000	0.000	0.000
266	O	275	LYS	1	0.933	0.988	21.777	12.403	12.403	0.000	0.000	0.000	0.000
267	O	276	GLU	-1	-0.824	-0.922	21.285	-13.144	-13.144	0.000	0.000	0.000	0.000
268	O	277	TYR	0	-0.039	-0.027	16.798	0.347	0.347	0.000	0.000	0.000	0.000
269	O	278	THR	0	0.044	0.003	18.511	-0.514	-0.514	0.000	0.000	0.000	0.000
270	O	279	LEU	0	-0.024	-0.002	13.460	-0.122	-0.122	0.000	0.000	0.000	0.000
271	O	280	THR	0	0.009	-0.007	17.486	0.384	0.384	0.000	0.000	0.000	0.000
272	O	281	SER	0	0.039	0.015	17.874	-0.585	-0.585	0.000	0.000	0.000	0.000
273	O	282	ALA	0	-0.055	-0.023	18.047	-0.323	-0.323	0.000	0.000	0.000	0.000
274	O	283	ASP	-1	-0.774	-0.912	14.673	-14.813	-14.813	0.000	0.000	0.000	0.000
275	O	284	TYR	0	-0.090	-0.076	13.664	-0.880	-0.880	0.000	0.000	0.000	0.000
276	O	285	VAL	0	-0.045	-0.002	14.946	-0.438	-0.438	0.000	0.000	0.000	0.000
277	O	286	PHE	0	0.015	0.000	9.975	0.059	0.059	0.000	0.000	0.000	0.000
278	O	287	GLN	0	0.037	0.017	15.806	0.561	0.561	0.000	0.000	0.000	0.000
279	O	288	GLU	-1	-0.907	-0.918	15.359	-13.233	-13.233	0.000	0.000	0.000	0.000
280	O	289	SER	0	-0.129	-0.128	19.398	0.689	0.689	0.000	0.000	0.000	0.000
281	O	290	TYR	0	0.133	0.071	22.968	-0.150	-0.150	0.000	0.000	0.000	0.000
282	O	291	SER	0	-0.051	-0.012	25.771	0.406	0.406	0.000	0.000	0.000	0.000
283	O	292	SER	0	0.031	0.014	26.639	-0.246	-0.246	0.000	0.000	0.000	0.000
284	O	293	LYS	1	0.849	0.885	28.635	8.657	8.657	0.000	0.000	0.000	0.000
285	O	294	LYS	1	0.930	0.986	22.972	10.271	10.271	0.000	0.000	0.000	0.000
286	O	295	LEU	0	0.012	-0.003	20.861	0.169	0.169	0.000	0.000	0.000	0.000
287	O	297	THR	0	0.072	0.042	13.991	0.397	0.397	0.000	0.000	0.000	0.000
288	O	298	LEU	0	0.035	0.027	15.880	0.137	0.137	0.000	0.000	0.000	0.000
289	O	299	ALA	0	-0.012	-0.006	10.561	-0.704	-0.704	0.000	0.000	0.000	0.000
290	O	300	ILE	0	0.019	0.013	10.947	-1.509	-1.509	0.000	0.000	0.000	0.000
291	O	301	HIS	0	-0.093	-0.041	10.402	1.147	1.147	0.000	0.000	0.000	0.000
292	O	302	ALA	0	0.011	0.007	10.749	-1.607	-1.607	0.000	0.000	0.000	0.000
293	O	303	MET	0	-0.022	-0.038	4.323	-1.531	-1.282	-0.001	-0.013	-0.235	0.000
294	O	304	ASP	-1	-0.799	-0.828	7.633	-19.945	-19.945	0.000	0.000	0.000	0.000
295	O	305	ILE	0	-0.006	-0.010	3.043	-1.038	-0.311	0.070	-0.120	-0.677	0.000
296	O	306	PRO	0	-0.017	-0.022	5.186	1.529	1.529	0.000	0.000	0.000	0.000
297	O	307	PRO	0	0.007	-0.034	7.061	-1.493	-1.493	0.000	0.000	0.000	0.000
298	O	308	PRO	0	-0.004	0.075	7.124	0.585	0.585	0.000	0.000	0.000	0.000
299	O	309	THR	0	-0.011	-0.016	3.100	-1.979	-1.552	0.043	-0.071	-0.398	0.000
300	O	310	GLY	0	-0.001	-0.004	6.040	-0.395	-0.395	0.000	0.000	0.000	0.000
301	O	311	PRO	0	0.067	0.001	6.911	0.698	0.698	0.000	0.000	0.000	0.000
302	O	312	THR	0	-0.113	-0.074	5.443	1.174	1.174	0.000	0.000	0.000	0.000
303	O	313	TRP	0	0.029	0.041	7.623	-1.204	-1.204	0.000	0.000	0.000	0.000
304	O	314	ALA	0	-0.004	0.025	4.720	-0.699	-0.644	-0.001	-0.009	-0.045	0.000
305	O	315	LEU	0	-0.035	-0.033	6.642	1.310	1.310	0.000	0.000	0.000	0.000
306	O	316	GLY	0	0.066	0.028	5.694	-1.459	-1.459	0.000	0.000	0.000	0.000
307	O	317	ALA	0	-0.017	-0.026	3.465	3.124	3.409	0.009	-0.053	-0.242	0.000
308	O	318	THR	0	-0.071	-0.041	4.894	1.842	1.890	-0.001	-0.004	-0.044	0.000
309	O	319	PHE	0	0.008	0.006	8.464	1.778	1.778	0.000	0.000	0.000	0.000
310	O	320	ILE	0	-0.013	-0.012	5.436	1.365	1.365	0.000	0.000	0.000	0.000
311	O	321	ARG	1	0.876	0.956	6.062	21.406	21.406	0.000	0.000	0.000	0.000
312	O	322	LYS	1	0.869	0.969	9.121	15.453	15.453	0.000	0.000	0.000	0.000
313	O	323	PHE	0	0.032	0.015	12.216	1.392	1.392	0.000	0.000	0.000	0.000
314	O	324	TYR	0	0.071	0.051	11.607	-1.333	-1.333	0.000	0.000	0.000	0.000
315	O	325	THR	0	-0.050	-0.039	10.133	-0.003	-0.003	0.000	0.000	0.000	0.000
316	O	326	GLU	-1	-0.861	-0.923	12.183	-15.800	-15.800	0.000	0.000	0.000	0.000
317	O	327	PHE	0	-0.019	-0.009	9.247	0.062	0.062	0.000	0.000	0.000	0.000
318	O	328	ASP	-1	-0.842	-0.936	14.240	-14.800	-14.800	0.000	0.000	0.000	0.000
319	O	329	ARG	1	0.966	0.964	13.749	18.999	18.999	0.000	0.000	0.000	0.000
320	O	330	ARG	1	0.932	1.006	17.638	12.819	12.819	0.000	0.000	0.000	0.000
321	O	331	ASN	0	-0.069	-0.060	20.835	0.467	0.467	0.000	0.000	0.000	0.000
322	O	332	ASN	0	-0.052	0.010	16.176	-0.422	-0.422	0.000	0.000	0.000	0.000
323	O	333	ARG	1	0.918	0.944	16.722	14.277	14.277	0.000	0.000	0.000	0.000
324	O	334	ILE	0	0.060	0.036	11.792	-0.592	-0.592	0.000	0.000	0.000	0.000
325	O	335	GLY	0	0.008	-0.005	16.092	0.824	0.824	0.000	0.000	0.000	0.000
326	O	336	PHE	0	-0.002	0.006	12.106	-0.835	-0.835	0.000	0.000	0.000	0.000
327	O	337	ALA	0	0.027	0.022	15.825	0.801	0.801	0.000	0.000	0.000	0.000
328	O	338	LEU	0	0.009	0.005	15.952	-0.753	-0.753	0.000	0.000	0.000	0.000
329	O	339	ALA	0	-0.091	-0.041	12.731	0.291	0.291	0.000	0.000	0.000	0.000
330	O	340	ARG	0	0.053	0.034	14.750	-1.208	-1.208	0.000	0.000	0.000	0.000

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