FMO DATABASE

FMODB ID: R1GN8

Calculation Name: 2V10-O-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: O

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	-5204416.890134
FMO2-HF: Nuclear repulsion	5073604.893616
FMO2-HF: Total energy	-130811.996518
FMO2-MP2: Total energy	-131192.171729

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.
-156.786	-148.470	138.086	-45.687	-100.712	0.178

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.
-156.786	-148.47	138.086	-45.687	-100.712	-0.178

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 : 0 / q_Mulliken : -0.177 / q_NPA : -0.055

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	0.782	0.881	16.951	1.218	1.218	0.000	0.000	0.000	0.000
2	O	9	SER	0	0.061	0.031	14.589	-0.141	-0.141	0.000	0.000	0.000	0.000
3	O	10	VAL	0	0.017	0.015	10.613	0.138	0.138	0.000	0.000	0.000	0.000
4	O	11	ILE	0	-0.004	-0.003	11.292	-0.138	-0.138	0.000	0.000	0.000	0.000
5	O	12	LEU	0	-0.030	0.001	5.411	-0.032	-0.032	0.000	0.000	0.000	0.000
6	O	13	THR	0	-0.005	0.017	7.836	-0.143	-0.143	0.000	0.000	0.000	0.000
7	O	14	ASN	0	0.016	0.004	6.277	1.241	1.241	0.000	0.000	0.000	0.000
8	O	15	TYR	0	-0.017	-0.007	6.105	-0.714	-0.714	0.000	0.000	0.000	0.000
9	O	16	MET	0	0.009	-0.020	6.965	0.655	0.655	0.000	0.000	0.000	0.000
10	O	17	ASP	-1	-0.864	-0.910	6.762	1.551	1.551	0.000	0.000	0.000	0.000
11	O	18	THR	0	-0.040	-0.045	5.307	-0.283	-0.283	0.000	0.000	0.000	0.000
12	O	19	GLN	0	0.048	0.049	2.053	-3.717	-0.947	6.298	-3.524	-5.544	0.006
13	O	20	TYR	0	-0.028	-0.011	1.956	-9.419	-12.402	8.493	-0.498	-5.013	0.022
14	O	21	TYR	0	0.021	0.010	3.391	-2.708	-1.676	0.072	-0.279	-0.826	-0.001
15	O	22	GLY	0	0.014	-0.017	5.918	-0.257	-0.257	0.000	0.000	0.000	0.000
16	O	23	GLU	-1	-0.934	-0.944	9.134	0.117	0.117	0.000	0.000	0.000	0.000
17	O	24	ILE	0	-0.058	-0.040	10.960	-0.229	-0.229	0.000	0.000	0.000	0.000
18	O	25	GLY	0	-0.028	-0.005	13.505	0.207	0.207	0.000	0.000	0.000	0.000
19	O	26	ILE	0	0.042	0.035	12.237	-0.157	-0.157	0.000	0.000	0.000	0.000
20	O	27	GLY	0	0.055	0.026	16.700	0.117	0.117	0.000	0.000	0.000	0.000
21	O	28	THR	0	-0.069	-0.022	20.234	-0.005	-0.005	0.000	0.000	0.000	0.000
22	O	29	PRO	0	0.039	0.004	23.859	0.014	0.014	0.000	0.000	0.000	0.000
23	O	30	PRO	0	-0.034	-0.015	19.627	0.006	0.006	0.000	0.000	0.000	0.000
24	O	31	GLN	0	-0.003	0.005	17.224	0.081	0.081	0.000	0.000	0.000	0.000
25	O	32	THR	0	-0.057	-0.049	15.994	-0.049	-0.049	0.000	0.000	0.000	0.000
26	O	33	PHE	0	0.028	0.001	11.288	0.079	0.079	0.000	0.000	0.000	0.000
27	O	34	LYS	1	0.901	1.058	8.045	-1.417	-1.417	0.000	0.000	0.000	0.000
28	O	35	VAL	0	0.050	-0.001	6.400	0.269	0.269	0.000	0.000	0.000	0.000
29	O	36	VAL	0	0.055	0.055	2.032	0.019	-1.255	6.882	-1.292	-4.316	-0.004
30	O	37	PHE	0	0.023	-0.010	4.593	-1.107	-0.798	-0.001	-0.024	-0.285	0.000
31	O	38	ASP	-1	-0.711	-0.780	1.680	-53.740	-60.007	23.381	-8.438	-8.677	-0.080
32	O	39	THR	0	0.002	0.000	4.617	1.048	1.276	-0.001	-0.024	-0.203	0.000
33	O	40	GLY	0	0.051	0.039	2.461	1.623	3.333	0.875	-1.149	-1.436	0.005
34	O	41	SER	0	-0.003	-0.065	1.934	-17.744	-14.313	7.372	-4.428	-6.375	-0.051
35	O	42	SER	0	-0.022	0.004	3.693	1.756	2.048	0.006	-0.009	-0.289	0.000
36	O	43	ASN	0	0.001	-0.009	4.952	0.557	0.719	-0.001	-0.002	-0.160	0.000
37	O	44	VAL	0	0.007	0.015	7.038	-0.679	-0.679	0.000	0.000	0.000	0.000
38	O	45	TRP	0	-0.025	-0.003	3.332	-0.130	0.585	0.029	-0.143	-0.602	0.001
39	O	46	VAL	0	0.066	0.051	6.960	-0.028	-0.028	0.000	0.000	0.000	0.000
40	O	47	PRO	0	0.048	0.020	8.554	-0.085	-0.085	0.000	0.000	0.000	0.000
41	O	48	SER	0	-0.018	-0.011	11.140	-0.055	-0.055	0.000	0.000	0.000	0.000
42	O	49	SER	0	0.055	-0.011	14.759	0.117	0.117	0.000	0.000	0.000	0.000
43	O	50	LYS	1	0.870	0.958	18.066	0.157	0.157	0.000	0.000	0.000	0.000
44	O	58	CYS	0	-0.053	-0.019	10.679	0.028	0.028	0.000	0.000	0.000	0.000
45	O	52	SER	0	-0.003	0.049	16.504	0.008	0.008	0.000	0.000	0.000	0.000
46	O	53	ARG	1	0.993	0.963	17.297	-0.373	-0.373	0.000	0.000	0.000	0.000
47	O	54	LEU	0	-0.032	-0.045	18.724	0.030	0.030	0.000	0.000	0.000	0.000
48	O	55	TYR	0	-0.007	0.019	13.308	0.043	0.043	0.000	0.000	0.000	0.000
49	O	56	THR	0	0.080	0.023	12.357	-0.025	-0.025	0.000	0.000	0.000	0.000
50	O	57	ALA	0	0.041	0.027	9.627	-0.037	-0.037	0.000	0.000	0.000	0.000
51	O	59	VAL	0	-0.074	-0.028	13.385	-0.073	-0.073	0.000	0.000	0.000	0.000
52	O	60	TYR	0	-0.097	-0.056	11.869	-0.085	-0.085	0.000	0.000	0.000	0.000
53	O	61	HIS	0	0.039	0.020	6.383	0.166	0.166	0.000	0.000	0.000	0.000
54	O	62	LYS	1	0.870	0.974	11.526	-0.232	-0.232	0.000	0.000	0.000	0.000
55	O	63	LEU	0	-0.059	-0.045	12.771	-0.011	-0.011	0.000	0.000	0.000	0.000
56	O	64	PHE	0	-0.036	-0.030	14.332	-0.058	-0.058	0.000	0.000	0.000	0.000
57	O	65	ASP	-1	-0.787	-0.890	15.958	-0.032	-0.032	0.000	0.000	0.000	0.000
58	O	66	ALA	0	-0.041	-0.005	19.289	-0.019	-0.019	0.000	0.000	0.000	0.000
59	O	67	SER	0	-0.227	-0.146	20.849	-0.030	-0.030	0.000	0.000	0.000	0.000
60	O	68	ASP	-1	-0.779	-0.833	22.501	-0.025	-0.025	0.000	0.000	0.000	0.000
61	O	69	SER	0	-0.111	-0.079	21.363	-0.019	-0.019	0.000	0.000	0.000	0.000
62	O	70	SER	0	0.025	0.012	23.622	0.001	0.001	0.000	0.000	0.000	0.000
63	O	71	SER	0	-0.117	-0.076	22.198	0.010	0.010	0.000	0.000	0.000	0.000
64	O	72	TYR	0	0.022	0.043	19.369	-0.077	-0.077	0.000	0.000	0.000	0.000
65	O	73	LYS	1	0.896	0.936	21.687	0.618	0.618	0.000	0.000	0.000	0.000
66	O	74	HIS	0	0.011	0.000	20.955	-0.068	-0.068	0.000	0.000	0.000	0.000
67	O	75	ASN	0	-0.033	-0.036	17.217	-0.032	-0.032	0.000	0.000	0.000	0.000
68	O	76	GLY	0	0.016	0.009	18.057	0.036	0.036	0.000	0.000	0.000	0.000
69	O	77	THR	0	-0.049	0.000	14.333	0.047	0.047	0.000	0.000	0.000	0.000
70	O	78	GLU	-1	-0.883	-0.941	13.279	-0.228	-0.228	0.000	0.000	0.000	0.000
71	O	79	LEU	0	-0.019	0.004	8.268	-0.179	-0.179	0.000	0.000	0.000	0.000
72	O	80	THR	0	0.000	-0.014	6.351	0.215	0.215	0.000	0.000	0.000	0.000
73	O	81	LEU	0	-0.062	-0.045	3.607	-0.610	-0.168	0.006	-0.061	-0.385	0.000
74	O	82	ARG	1	0.909	0.954	2.610	-1.895	-0.619	0.292	-0.425	-1.143	-0.001
75	O	83	TYR	0	0.108	0.046	1.794	-7.314	-10.426	26.366	-8.175	-15.079	-0.027
76	O	84	SER	0	-0.067	-0.049	1.795	-16.562	-24.460	19.738	-3.118	-8.722	0.038
77	O	85	THR	0	0.057	-0.010	2.269	-6.349	-3.350	0.987	-1.129	-2.857	0.002
78	O	86	GLY	0	-0.005	0.009	3.014	-2.176	-0.487	0.163	-0.617	-1.235	-0.005
79	O	87	THR	0	-0.025	-0.001	5.071	0.278	0.495	-0.001	-0.011	-0.204	0.000
80	O	88	VAL	0	0.040	0.039	5.840	-0.029	-0.029	0.000	0.000	0.000	0.000
81	O	89	SER	0	-0.002	-0.007	7.777	-0.233	-0.233	0.000	0.000	0.000	0.000
82	O	90	GLY	0	0.020	0.000	10.094	0.100	0.100	0.000	0.000	0.000	0.000
83	O	91	PHE	0	-0.072	-0.019	12.646	-0.025	-0.025	0.000	0.000	0.000	0.000
84	O	92	LEU	0	-0.004	-0.007	10.977	-0.044	-0.044	0.000	0.000	0.000	0.000
85	O	93	SER	0	-0.019	0.002	14.637	0.116	0.116	0.000	0.000	0.000	0.000
86	O	94	GLN	0	0.040	0.000	16.438	-0.113	-0.113	0.000	0.000	0.000	0.000
87	O	95	ASP	-1	-0.726	-0.857	18.339	-0.484	-0.484	0.000	0.000	0.000	0.000
88	O	96	ILE	0	0.000	-0.005	19.649	-0.118	-0.118	0.000	0.000	0.000	0.000
89	O	97	ILE	0	0.005	0.013	13.152	0.053	0.053	0.000	0.000	0.000	0.000
90	O	98	THR	0	-0.077	-0.013	16.666	-0.016	-0.016	0.000	0.000	0.000	0.000
91	O	99	VAL	0	0.077	0.015	13.299	0.027	0.027	0.000	0.000	0.000	0.000
92	O	100	GLY	0	0.031	0.039	15.741	-0.049	-0.049	0.000	0.000	0.000	0.000
93	O	101	GLY	0	0.035	0.000	16.739	0.099	0.099	0.000	0.000	0.000	0.000
94	O	102	ILE	0	-0.106	-0.059	18.230	0.043	0.043	0.000	0.000	0.000	0.000
95	O	103	THR	0	-0.016	-0.015	19.661	0.005	0.005	0.000	0.000	0.000	0.000
96	O	104	VAL	0	0.028	0.005	16.775	-0.001	-0.001	0.000	0.000	0.000	0.000
97	O	105	THR	0	0.015	0.010	19.460	0.098	0.098	0.000	0.000	0.000	0.000
98	O	106	GLN	0	-0.085	-0.052	13.195	-0.344	-0.344	0.000	0.000	0.000	0.000
99	O	107	MET	0	-0.063	-0.013	13.453	0.204	0.204	0.000	0.000	0.000	0.000
100	O	108	PHE	0	-0.001	0.000	11.839	-0.337	-0.337	0.000	0.000	0.000	0.000
101	O	109	GLY	0	0.015	-0.006	11.115	0.120	0.120	0.000	0.000	0.000	0.000
102	O	110	GLU	-1	-0.820	-0.881	11.544	-0.265	-0.265	0.000	0.000	0.000	0.000
103	O	111	VAL	0	-0.050	-0.025	7.896	0.030	0.030	0.000	0.000	0.000	0.000
104	O	112	THR	0	0.021	-0.011	11.258	0.002	0.002	0.000	0.000	0.000	0.000
105	O	113	GLU	-1	-0.904	-0.967	11.765	0.572	0.572	0.000	0.000	0.000	0.000
106	O	114	MET	0	-0.006	-0.024	8.147	0.079	0.079	0.000	0.000	0.000	0.000
107	O	115	PRO	0	-0.016	0.019	6.480	-0.034	-0.034	0.000	0.000	0.000	0.000
108	O	116	ALA	0	-0.026	-0.036	7.429	0.151	0.151	0.000	0.000	0.000	0.000
109	O	117	LEU	0	-0.010	-0.018	7.344	-0.038	-0.038	0.000	0.000	0.000	0.000
110	O	118	PRO	0	0.047	0.043	2.397	-1.000	0.080	0.936	-0.557	-1.461	0.002
111	O	119	PHE	0	-0.016	-0.045	2.713	-4.565	-1.459	0.835	-1.333	-2.607	-0.016
112	O	120	MET	0	-0.003	0.023	5.052	-0.230	-0.102	-0.001	-0.021	-0.106	0.000
113	O	121	LEU	0	0.005	0.016	2.316	-0.337	0.021	0.988	-0.303	-1.042	0.001
114	O	122	ALA	0	-0.036	-0.023	2.058	-1.790	-1.169	3.426	-1.957	-2.090	0.000
115	O	123	GLU	-1	-0.892	-0.953	2.803	4.426	1.879	0.207	2.731	-0.390	-0.002
116	O	124	PHE	0	-0.078	-0.089	2.569	-5.325	-1.421	1.053	-1.226	-3.730	-0.003
117	O	125	ASP	-1	-0.795	-0.949	6.657	0.812	0.812	0.000	0.000	0.000	0.000
118	O	126	GLY	0	-0.006	-0.008	5.355	0.041	0.041	0.000	0.000	0.000	0.000
119	O	127	VAL	0	-0.027	-0.009	2.347	-1.533	-0.197	2.320	-0.701	-2.955	0.002
120	O	128	VAL	0	0.019	0.013	4.337	0.104	0.294	0.001	-0.046	-0.145	0.000
121	O	129	GLY	0	-0.043	-0.033	6.157	-0.933	-0.933	0.000	0.000	0.000	0.000
122	O	130	MET	0	-0.066	-0.032	7.062	2.120	2.120	0.000	0.000	0.000	0.000
123	O	131	GLY	0	0.004	0.002	6.358	0.336	0.336	0.000	0.000	0.000	0.000
124	O	132	PHE	0	-0.032	-0.014	7.432	1.424	1.424	0.000	0.000	0.000	0.000
125	O	133	ILE	0	0.120	0.041	7.935	-0.475	-0.475	0.000	0.000	0.000	0.000
126	O	134	GLU	-1	-0.954	-0.957	8.271	-2.687	-2.687	0.000	0.000	0.000	0.000
127	O	135	GLN	0	-0.065	-0.033	3.765	-2.775	-2.106	0.011	-0.102	-0.578	0.000
128	O	136	ALA	0	-0.012	-0.012	3.652	-1.246	-0.824	0.009	-0.142	-0.287	-0.001
129	O	137	ILE	0	-0.046	-0.015	2.302	0.809	0.284	2.563	-0.296	-1.741	0.003
130	O	138	GLY	0	0.043	0.004	5.438	0.013	0.013	0.000	0.000	0.000	0.000
131	O	139	ARG	1	0.805	0.917	8.240	2.200	2.200	0.000	0.000	0.000	0.000
132	O	140	VAL	0	0.047	0.050	9.099	0.307	0.307	0.000	0.000	0.000	0.000
133	O	141	THR	0	-0.004	-0.026	10.146	-0.365	-0.365	0.000	0.000	0.000	0.000
134	O	142	PRO	0	0.095	0.059	9.540	0.185	0.185	0.000	0.000	0.000	0.000
135	O	143	ILE	0	0.048	0.030	11.419	0.365	0.365	0.000	0.000	0.000	0.000
136	O	144	PHE	0	0.015	-0.002	12.916	0.288	0.288	0.000	0.000	0.000	0.000
137	O	145	ASP	-1	-0.895	-0.957	13.378	-2.544	-2.544	0.000	0.000	0.000	0.000
138	O	146	ASN	0	0.025	0.010	15.742	0.149	0.149	0.000	0.000	0.000	0.000
139	O	147	ILE	0	-0.007	-0.004	15.590	0.238	0.238	0.000	0.000	0.000	0.000
140	O	148	ILE	0	-0.003	0.021	18.471	0.233	0.233	0.000	0.000	0.000	0.000
141	O	149	SER	0	-0.084	-0.047	20.371	0.172	0.172	0.000	0.000	0.000	0.000
142	O	150	GLN	0	-0.042	-0.009	22.253	0.067	0.067	0.000	0.000	0.000	0.000
143	O	151	GLY	0	-0.038	-0.018	24.391	0.103	0.103	0.000	0.000	0.000	0.000
144	O	152	VAL	0	-0.041	-0.041	22.476	0.022	0.022	0.000	0.000	0.000	0.000
145	O	153	LEU	0	-0.023	0.002	18.212	0.067	0.067	0.000	0.000	0.000	0.000
146	O	154	LYS	1	0.914	0.945	21.866	0.943	0.943	0.000	0.000	0.000	0.000
147	O	155	GLU	-1	-0.946	-0.971	20.819	-1.087	-1.087	0.000	0.000	0.000	0.000
148	O	156	ASP	-1	-0.856	-0.908	19.737	-1.916	-1.916	0.000	0.000	0.000	0.000
149	O	157	VAL	0	0.008	-0.007	16.818	-0.109	-0.109	0.000	0.000	0.000	0.000
150	O	158	PHE	0	-0.031	-0.012	10.375	0.083	0.083	0.000	0.000	0.000	0.000
151	O	159	SER	0	0.053	0.022	12.180	-0.231	-0.231	0.000	0.000	0.000	0.000
152	O	160	PHE	0	-0.031	-0.014	5.087	-0.005	-0.005	0.000	0.000	0.000	0.000
153	O	161	TYR	0	0.024	0.027	8.863	0.132	0.132	0.000	0.000	0.000	0.000
154	O	162	TYR	0	-0.034	-0.079	2.064	-1.159	0.064	3.750	-2.123	-2.849	0.011
155	O	163	ASN	0	-0.018	-0.003	7.253	0.038	0.038	0.000	0.000	0.000	0.000
156	O	164	ARG	1	0.923	0.937	8.601	0.280	0.280	0.000	0.000	0.000	0.000
157	O	165	ASP	-1	-0.788	-0.887	11.296	0.456	0.456	0.000	0.000	0.000	0.000
158	O	166	SER	0	-0.052	-0.033	14.464	-0.053	-0.053	0.000	0.000	0.000	0.000
159	O	167	GLU	-1	-0.783	-0.867	15.649	0.414	0.414	0.000	0.000	0.000	0.000
160	O	168	ASN	0	-0.126	-0.065	18.502	-0.022	-0.022	0.000	0.000	0.000	0.000
161	O	169	SER	0	-0.013	-0.005	18.336	-0.064	-0.064	0.000	0.000	0.000	0.000
162	O	170	GLN	0	-0.071	-0.024	17.741	0.022	0.022	0.000	0.000	0.000	0.000
163	O	171	SER	0	-0.005	-0.045	13.546	-0.035	-0.035	0.000	0.000	0.000	0.000
164	O	172	LEU	0	-0.049	-0.020	12.877	-0.020	-0.020	0.000	0.000	0.000	0.000
165	O	173	GLY	0	-0.056	-0.001	9.369	0.018	0.018	0.000	0.000	0.000	0.000
166	O	174	GLY	0	0.075	-0.008	7.656	0.037	0.037	0.000	0.000	0.000	0.000
167	O	175	GLN	0	-0.043	-0.051	8.737	0.017	0.017	0.000	0.000	0.000	0.000
168	O	176	ILE	0	0.029	0.044	7.151	-0.280	-0.280	0.000	0.000	0.000	0.000
169	O	177	VAL	0	-0.064	-0.022	10.599	0.279	0.279	0.000	0.000	0.000	0.000
170	O	178	LEU	0	-0.006	-0.014	12.325	-0.159	-0.159	0.000	0.000	0.000	0.000
171	O	179	GLY	0	-0.049	-0.048	15.136	0.218	0.218	0.000	0.000	0.000	0.000
172	O	180	GLY	0	0.088	0.028	17.020	0.111	0.111	0.000	0.000	0.000	0.000
173	O	181	SER	0	-0.022	0.007	16.249	-0.097	-0.097	0.000	0.000	0.000	0.000
174	O	182	ASP	-1	-0.778	-0.884	16.128	-0.576	-0.576	0.000	0.000	0.000	0.000
175	O	183	PRO	0	0.004	-0.025	17.297	0.009	0.009	0.000	0.000	0.000	0.000
176	O	184	GLN	0	-0.117	-0.032	19.088	0.081	0.081	0.000	0.000	0.000	0.000
177	O	185	HIS	0	-0.015	-0.022	14.239	0.135	0.135	0.000	0.000	0.000	0.000
178	O	186	TYR	0	0.007	-0.011	15.445	-0.020	-0.020	0.000	0.000	0.000	0.000
179	O	187	GLU	-1	-0.924	-0.952	17.618	-0.337	-0.337	0.000	0.000	0.000	0.000
180	O	188	GLY	0	-0.082	-0.045	20.690	-0.026	-0.026	0.000	0.000	0.000	0.000
181	O	189	ASN	0	-0.030	-0.046	22.522	-0.101	-0.101	0.000	0.000	0.000	0.000
182	O	190	PHE	0	0.025	0.040	16.068	0.014	0.014	0.000	0.000	0.000	0.000
183	O	191	HIS	0	-0.049	-0.046	20.414	0.147	0.147	0.000	0.000	0.000	0.000
184	O	192	TYR	0	-0.077	-0.036	19.056	0.002	0.002	0.000	0.000	0.000	0.000
185	O	193	ILE	0	-0.002	0.014	16.283	0.157	0.157	0.000	0.000	0.000	0.000
186	O	194	ASN	0	-0.080	-0.048	16.472	-0.127	-0.127	0.000	0.000	0.000	0.000
187	O	195	LEU	0	0.010	0.022	12.705	0.080	0.080	0.000	0.000	0.000	0.000
188	O	196	ILE	0	-0.014	0.006	12.561	0.183	0.183	0.000	0.000	0.000	0.000
189	O	197	LYS	1	0.887	0.936	10.885	2.047	2.047	0.000	0.000	0.000	0.000
190	O	198	THR	0	0.007	0.025	12.711	-0.326	-0.326	0.000	0.000	0.000	0.000
191	O	199	GLY	0	0.030	0.014	10.548	0.234	0.234	0.000	0.000	0.000	0.000
192	O	200	VAL	0	0.011	0.002	5.864	-0.816	-0.816	0.000	0.000	0.000	0.000
193	O	201	TRP	0	-0.041	-0.015	7.640	1.316	1.316	0.000	0.000	0.000	0.000
194	O	202	GLN	0	0.018	0.008	7.960	-0.642	-0.642	0.000	0.000	0.000	0.000
195	O	203	ILE	0	0.024	0.009	9.481	0.249	0.249	0.000	0.000	0.000	0.000
196	O	204	GLN	0	-0.005	-0.009	12.266	0.162	0.162	0.000	0.000	0.000	0.000
197	O	205	MET	0	-0.110	-0.069	13.977	-0.084	-0.084	0.000	0.000	0.000	0.000
198	O	206	LYS	1	0.952	0.978	15.973	0.758	0.758	0.000	0.000	0.000	0.000
199	O	207	GLY	0	0.072	0.076	18.008	0.048	0.048	0.000	0.000	0.000	0.000
200	O	208	VAL	0	-0.092	-0.054	15.702	-0.062	-0.062	0.000	0.000	0.000	0.000
201	O	209	SER	0	0.012	0.009	18.921	0.098	0.098	0.000	0.000	0.000	0.000
202	O	210	VAL	0	-0.026	0.005	20.655	-0.005	-0.005	0.000	0.000	0.000	0.000
203	O	211	GLY	0	0.054	-0.003	23.032	0.016	0.016	0.000	0.000	0.000	0.000
204	O	212	SER	0	-0.038	-0.016	25.487	-0.044	-0.044	0.000	0.000	0.000	0.000
205	O	213	SER	0	-0.016	-0.011	27.738	-0.023	-0.023	0.000	0.000	0.000	0.000
206	O	214	THR	0	0.036	0.001	22.659	0.005	0.005	0.000	0.000	0.000	0.000
207	O	215	LEU	0	-0.048	-0.014	23.153	0.028	0.028	0.000	0.000	0.000	0.000
208	O	216	LEU	0	-0.012	-0.021	17.475	0.042	0.042	0.000	0.000	0.000	0.000
209	O	221	CYS	0	-0.041	-0.006	14.101	-0.022	-0.022	0.000	0.000	0.000	0.000
210	O	218	GLU	-1	-0.877	-0.917	18.592	-0.175	-0.175	0.000	0.000	0.000	0.000
211	O	219	ASP	-1	-1.018	-1.026	21.299	-0.199	-0.199	0.000	0.000	0.000	0.000
212	O	220	GLY	0	0.043	0.025	18.359	-0.006	-0.006	0.000	0.000	0.000	0.000
213	O	222	LEU	0	-0.017	0.001	9.985	-0.173	-0.173	0.000	0.000	0.000	0.000
214	O	223	ALA	0	0.035	0.014	9.218	0.164	0.164	0.000	0.000	0.000	0.000
215	O	224	LEU	0	-0.014	-0.010	2.633	-0.453	-0.137	0.853	-0.186	-0.984	0.001
216	O	225	VAL	0	-0.004	-0.007	6.720	0.498	0.498	0.000	0.000	0.000	0.000
217	O	226	ASP	-1	-0.827	-0.937	2.370	-17.870	-15.501	2.671	-1.897	-3.143	-0.022
218	O	227	THR	0	-0.009	-0.020	4.359	0.269	0.647	0.000	-0.104	-0.274	0.000
219	O	228	GLY	0	0.072	0.082	1.978	0.114	-4.491	12.093	-3.311	-4.176	-0.016
220	O	229	ALA	0	0.019	0.025	2.278	-8.120	-7.035	5.261	-0.232	-6.114	-0.043
221	O	230	SER	0	-0.001	-0.027	3.605	-1.533	-0.490	0.034	-0.240	-0.837	-0.001
222	O	231	TYR	0	-0.018	-0.002	4.716	-0.281	-0.087	0.000	-0.014	-0.179	0.000
223	O	232	ILE	0	0.012	0.023	7.670	-0.873	-0.873	0.000	0.000	0.000	0.000
224	O	233	SER	0	0.057	-0.001	7.583	0.289	0.289	0.000	0.000	0.000	0.000
225	O	234	GLY	0	-0.011	-0.028	9.539	-0.398	-0.398	0.000	0.000	0.000	0.000
226	O	235	SER	0	-0.021	0.024	10.904	0.282	0.282	0.000	0.000	0.000	0.000
227	O	236	THR	0	-0.002	-0.076	11.832	-0.097	-0.097	0.000	0.000	0.000	0.000
228	O	237	SER	0	0.073	0.033	14.298	-0.041	-0.041	0.000	0.000	0.000	0.000
229	O	238	SER	0	-0.023	0.000	14.821	-0.099	-0.099	0.000	0.000	0.000	0.000
230	O	239	ILE	0	0.035	0.029	13.265	-0.066	-0.066	0.000	0.000	0.000	0.000
231	O	240	GLU	-1	-0.967	-0.977	16.315	0.765	0.765	0.000	0.000	0.000	0.000
232	O	241	LYS	1	0.899	0.948	19.347	-0.173	-0.173	0.000	0.000	0.000	0.000
233	O	242	LEU	0	-0.010	-0.018	16.768	-0.042	-0.042	0.000	0.000	0.000	0.000
234	O	243	MET	0	-0.005	-0.011	17.063	-0.046	-0.046	0.000	0.000	0.000	0.000
235	O	244	GLU	-1	-0.980	-0.978	21.344	0.416	0.416	0.000	0.000	0.000	0.000
236	O	245	ALA	0	-0.020	-0.012	23.450	-0.035	-0.035	0.000	0.000	0.000	0.000
237	O	246	LEU	0	-0.119	-0.043	19.896	-0.020	-0.020	0.000	0.000	0.000	0.000
238	O	247	GLY	0	0.050	0.040	23.917	-0.014	-0.014	0.000	0.000	0.000	0.000
239	O	248	ALA	0	-0.045	-0.017	21.746	0.031	0.031	0.000	0.000	0.000	0.000
240	O	249	LYS	1	0.941	0.946	23.136	-0.580	-0.580	0.000	0.000	0.000	0.000
241	O	250	LYS	1	0.967	1.003	18.215	-1.198	-1.198	0.000	0.000	0.000	0.000
242	O	251	ARG	1	0.683	0.888	13.997	-1.673	-1.673	0.000	0.000	0.000	0.000
243	O	252	LEU	0	-0.035	-0.032	18.086	-0.054	-0.054	0.000	0.000	0.000	0.000
244	O	253	PHE	0	0.047	-0.015	13.742	-0.015	-0.015	0.000	0.000	0.000	0.000
245	O	254	ASP	-1	-0.709	-0.885	12.367	2.171	2.171	0.000	0.000	0.000	0.000
246	O	255	TYR	0	0.022	0.040	15.207	-0.172	-0.172	0.000	0.000	0.000	0.000
247	O	256	VAL	0	-0.073	-0.045	17.714	0.060	0.060	0.000	0.000	0.000	0.000
248	O	257	VAL	0	0.135	0.091	20.302	-0.056	-0.056	0.000	0.000	0.000	0.000
249	O	258	LYS	1	0.879	0.967	22.136	-0.415	-0.415	0.000	0.000	0.000	0.000
250	O	296	CYS	0	0.027	-0.002	18.957	-0.007	-0.007	0.000	0.000	0.000	0.000
251	O	260	ASN	0	-0.032	-0.007	24.510	-0.035	-0.035	0.000	0.000	0.000	0.000
252	O	261	GLU	-1	-0.903	-0.977	26.175	0.441	0.441	0.000	0.000	0.000	0.000
253	O	262	GLY	0	0.051	0.039	23.154	-0.019	-0.019	0.000	0.000	0.000	0.000
254	O	263	PRO	0	-0.032	-0.034	23.467	-0.026	-0.026	0.000	0.000	0.000	0.000
255	O	264	THR	0	-0.058	-0.026	24.917	-0.042	-0.042	0.000	0.000	0.000	0.000
256	O	265	LEU	0	-0.041	-0.003	21.869	-0.018	-0.018	0.000	0.000	0.000	0.000
257	O	266	PRO	0	-0.012	0.023	23.876	-0.030	-0.030	0.000	0.000	0.000	0.000
258	O	267	ASP	-1	-0.783	-0.853	21.147	0.033	0.033	0.000	0.000	0.000	0.000
259	O	268	ILE	0	-0.040	-0.028	17.525	0.014	0.014	0.000	0.000	0.000	0.000
260	O	269	SER	0	-0.040	-0.017	19.320	-0.026	-0.026	0.000	0.000	0.000	0.000
261	O	270	PHE	0	0.052	0.008	14.447	0.015	0.015	0.000	0.000	0.000	0.000
262	O	271	HIS	0	0.105	0.076	18.088	-0.140	-0.140	0.000	0.000	0.000	0.000
263	O	272	LEU	0	-0.026	-0.033	14.616	-0.051	-0.051	0.000	0.000	0.000	0.000
264	O	273	GLY	0	0.087	0.031	18.613	-0.009	-0.009	0.000	0.000	0.000	0.000
265	O	274	GLY	0	-0.191	-0.094	20.037	0.043	0.043	0.000	0.000	0.000	0.000
266	O	275	LYS	1	0.931	0.987	21.779	0.720	0.720	0.000	0.000	0.000	0.000
267	O	276	GLU	-1	-0.825	-0.922	21.287	-0.459	-0.459	0.000	0.000	0.000	0.000
268	O	277	TYR	0	-0.038	-0.026	16.800	0.007	0.007	0.000	0.000	0.000	0.000
269	O	278	THR	0	0.043	0.003	18.512	0.006	0.006	0.000	0.000	0.000	0.000
270	O	279	LEU	0	-0.022	0.000	13.462	-0.026	-0.026	0.000	0.000	0.000	0.000
271	O	280	THR	0	0.007	-0.008	17.489	0.054	0.054	0.000	0.000	0.000	0.000
272	O	281	SER	0	0.038	0.015	17.877	0.024	0.024	0.000	0.000	0.000	0.000
273	O	282	ALA	0	-0.057	-0.024	18.045	0.084	0.084	0.000	0.000	0.000	0.000
274	O	283	ASP	-1	-0.773	-0.912	14.671	-0.010	-0.010	0.000	0.000	0.000	0.000
275	O	284	TYR	0	-0.087	-0.074	13.667	0.066	0.066	0.000	0.000	0.000	0.000
276	O	285	VAL	0	-0.046	-0.002	14.949	0.159	0.159	0.000	0.000	0.000	0.000
277	O	286	PHE	0	0.018	0.002	9.975	-0.055	-0.055	0.000	0.000	0.000	0.000
278	O	287	GLN	0	0.036	0.016	15.804	0.069	0.069	0.000	0.000	0.000	0.000
279	O	288	GLU	-1	-0.906	-0.917	15.359	1.249	1.249	0.000	0.000	0.000	0.000
280	O	289	SER	0	-0.131	-0.129	19.397	-0.062	-0.062	0.000	0.000	0.000	0.000
281	O	290	TYR	0	0.133	0.071	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
282	O	291	SER	0	-0.052	-0.013	25.770	-0.048	-0.048	0.000	0.000	0.000	0.000
283	O	292	SER	0	0.031	0.014	26.637	0.040	0.040	0.000	0.000	0.000	0.000
284	O	293	LYS	1	0.847	0.884	28.633	-0.426	-0.426	0.000	0.000	0.000	0.000
285	O	294	LYS	1	0.930	0.986	22.969	-0.686	-0.686	0.000	0.000	0.000	0.000
286	O	295	LEU	0	0.012	-0.003	20.857	-0.053	-0.053	0.000	0.000	0.000	0.000
287	O	297	THR	0	0.073	0.043	13.988	-0.146	-0.146	0.000	0.000	0.000	0.000
288	O	298	LEU	0	0.033	0.025	15.881	-0.072	-0.072	0.000	0.000	0.000	0.000
289	O	299	ALA	0	-0.011	-0.005	10.563	0.268	0.268	0.000	0.000	0.000	0.000
290	O	300	ILE	0	0.018	0.013	10.949	-0.227	-0.227	0.000	0.000	0.000	0.000
291	O	301	HIS	0	-0.093	-0.042	10.405	0.466	0.466	0.000	0.000	0.000	0.000
292	O	302	ALA	0	0.009	0.005	10.742	-0.217	-0.217	0.000	0.000	0.000	0.000
293	O	303	MET	0	-0.013	-0.032	4.303	0.837	1.107	-0.001	-0.012	-0.258	0.000
294	O	304	ASP	-1	-0.804	-0.831	7.634	1.174	1.174	0.000	0.000	0.000	0.000
295	O	305	ILE	0	0.002	-0.002	3.043	0.096	0.854	0.069	-0.129	-0.698	0.001
296	O	306	PRO	0	-0.012	-0.020	5.192	-1.233	-1.233	0.000	0.000	0.000	0.000
297	O	307	PRO	0	0.002	-0.036	7.058	-0.209	-0.209	0.000	0.000	0.000	0.000
298	O	308	PRO	0	-0.010	0.070	7.125	-0.127	-0.127	0.000	0.000	0.000	0.000
299	O	309	THR	0	-0.007	-0.014	3.098	-1.463	-1.035	0.045	-0.075	-0.398	0.000
300	O	310	GLY	0	0.003	-0.002	6.040	-0.297	-0.297	0.000	0.000	0.000	0.000
301	O	311	PRO	0	0.062	-0.002	6.908	-0.042	-0.042	0.000	0.000	0.000	0.000
302	O	312	THR	0	-0.113	-0.074	5.448	-0.340	-0.340	0.000	0.000	0.000	0.000
303	O	313	TRP	0	0.025	0.039	7.626	0.359	0.359	0.000	0.000	0.000	0.000
304	O	314	ALA	0	0.004	0.029	4.721	-0.425	-0.369	-0.001	-0.009	-0.046	0.000
305	O	315	LEU	0	-0.041	-0.037	6.644	0.670	0.670	0.000	0.000	0.000	0.000
306	O	316	GLY	0	0.073	0.032	5.696	-0.741	-0.741	0.000	0.000	0.000	0.000
307	O	317	ALA	0	-0.019	-0.026	3.468	0.245	0.521	0.009	-0.053	-0.232	0.000
308	O	318	THR	0	-0.074	-0.043	4.896	0.319	0.364	-0.001	-0.003	-0.041	0.000
309	O	319	PHE	0	0.005	0.004	8.466	0.181	0.181	0.000	0.000	0.000	0.000
310	O	320	ILE	0	-0.012	-0.012	5.438	0.121	0.121	0.000	0.000	0.000	0.000
311	O	321	ARG	1	0.876	0.955	6.060	-1.068	-1.068	0.000	0.000	0.000	0.000
312	O	322	LYS	1	0.867	0.968	9.120	0.502	0.502	0.000	0.000	0.000	0.000
313	O	323	PHE	0	0.030	0.013	12.214	0.149	0.149	0.000	0.000	0.000	0.000
314	O	324	TYR	0	0.071	0.051	11.607	-0.291	-0.291	0.000	0.000	0.000	0.000
315	O	325	THR	0	-0.048	-0.038	10.133	-0.049	-0.049	0.000	0.000	0.000	0.000
316	O	326	GLU	-1	-0.863	-0.924	12.183	-1.637	-1.637	0.000	0.000	0.000	0.000
317	O	327	PHE	0	-0.015	-0.006	9.247	-0.002	-0.002	0.000	0.000	0.000	0.000
318	O	328	ASP	-1	-0.843	-0.937	14.240	-1.551	-1.551	0.000	0.000	0.000	0.000
319	O	329	ARG	1	0.968	0.965	13.750	2.635	2.635	0.000	0.000	0.000	0.000
320	O	330	ARG	1	0.929	1.004	17.638	1.259	1.259	0.000	0.000	0.000	0.000
321	O	331	ASN	0	-0.072	-0.062	20.837	0.088	0.088	0.000	0.000	0.000	0.000
322	O	332	ASN	0	-0.051	0.011	16.181	-0.103	-0.103	0.000	0.000	0.000	0.000
323	O	333	ARG	1	0.916	0.943	16.724	1.442	1.442	0.000	0.000	0.000	0.000
324	O	334	ILE	0	0.063	0.038	11.792	-0.185	-0.185	0.000	0.000	0.000	0.000
325	O	335	GLY	0	0.007	-0.007	16.093	0.213	0.213	0.000	0.000	0.000	0.000
326	O	336	PHE	0	0.001	0.008	12.107	-0.146	-0.146	0.000	0.000	0.000	0.000
327	O	337	ALA	0	0.025	0.020	15.825	0.131	0.131	0.000	0.000	0.000	0.000
328	O	338	LEU	0	0.008	0.005	15.951	-0.080	-0.080	0.000	0.000	0.000	0.000
329	O	339	ALA	0	-0.090	-0.041	12.730	-0.014	-0.014	0.000	0.000	0.000	0.000
330	O	340	ARG	0	0.051	0.033	14.749	0.129	0.129	0.000	0.000	0.000	0.000

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