FMO DATABASE

FMODB ID: V2911

Calculation Name: 3Q3T-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: [(1s,3r,4s)-3-amino-4-hydroxycyclopentyl]{(3r)-3-[(1s)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone

ligand 3-letter code: RX0

PDB ID: 3Q3T

Chain ID: B

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	-5260939.908253
FMO2-HF: Nuclear repulsion	5130119.709828
FMO2-HF: Total energy	-130820.198425
FMO2-MP2: Total energy	-131198.949813

3D Structure

Snapshot

Ligand structure

RX0

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.
-151.880	-120.445	101.322	-42.574	-90.181	0.154

Interactive mode: IFIE and PIEDA for fragment #331(B:500:RX0 )

Summations of interaction energy for fragment #331(B:500:RX0 )

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.
-151.88	-120.445	101.322	-42.574	-90.181	-0.154

Interaction energy analysis for fragmet #331(B:500:RX0 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.151 / q_NPA : -0.066

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	B	2	SER	1	0.756	0.872	17.508	1.137	1.137	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.004	-0.025	14.860	-0.032	-0.032	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.073	0.070	11.149	0.133	0.133	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.034	0.018	11.517	-0.145	-0.145	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.072	-0.032	5.886	-0.073	-0.073	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.004	-0.001	8.619	0.045	0.045	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.031	-0.006	6.942	0.210	0.210	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.048	0.016	5.668	-0.063	-0.063	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.006	-0.013	6.719	-0.141	-0.141	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.771	-0.866	7.211	-1.718	-1.718	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.098	-0.056	4.301	-1.476	-0.744	0.001	-0.232	-0.500	0.000
12	B	13	GLN	0	0.016	0.020	2.198	-10.064	-7.080	7.641	-3.689	-6.936	-0.024
13	B	14	TYR	0	0.015	0.000	2.088	-7.605	-6.821	5.117	-1.433	-4.469	0.023
14	B	15	TYR	0	-0.062	-0.060	3.799	-0.767	-0.061	0.017	-0.171	-0.551	0.000
15	B	16	GLY	0	0.030	0.015	6.146	0.009	0.009	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.981	-0.986	9.683	-0.839	-0.839	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.020	-0.003	12.013	-0.089	-0.089	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.022	0.019	14.524	0.114	0.114	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.033	-0.024	14.376	-0.046	-0.046	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.039	0.019	18.653	0.063	0.063	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.130	-0.010	22.131	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.091	-0.008	25.551	0.032	0.032	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.020	0.000	20.790	0.006	0.006	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.004	-0.025	18.995	0.037	0.037	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.005	-0.001	16.043	-0.038	-0.038	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.003	0.007	12.124	0.099	0.099	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.940	0.973	8.721	0.382	0.382	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.029	-0.014	7.637	0.096	0.096	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.078	0.041	2.329	-1.557	-0.245	1.803	-0.548	-2.568	0.001
30	B	31	PHE	0	-0.027	-0.015	5.179	-0.776	-0.617	-0.001	-0.006	-0.152	0.000
31	B	32	ASP	-1	-0.698	-0.841	1.894	-42.569	-44.087	12.846	-5.602	-5.726	-0.069
32	B	33	THR	0	-0.044	-0.019	4.652	0.987	1.148	-0.001	-0.014	-0.146	0.000
33	B	34	GLY	0	0.016	0.010	2.554	2.305	3.396	0.496	-0.708	-0.879	0.005
34	B	35	SER	0	-0.080	-0.033	3.037	4.037	4.813	0.045	-0.034	-0.788	0.000
35	B	36	SER	0	0.034	-0.007	4.977	-0.258	-0.191	-0.001	-0.003	-0.064	0.000
36	B	37	ASN	0	-0.020	-0.007	7.540	0.468	0.468	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.034	0.022	8.095	-0.656	-0.656	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.043	-0.019	4.428	0.240	0.560	-0.001	-0.023	-0.297	0.000
39	B	40	VAL	0	0.020	0.018	9.008	-0.258	-0.258	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.035	0.012	10.037	0.145	0.145	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.001	0.000	12.643	-0.075	-0.075	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.015	-0.038	16.200	0.060	0.060	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.880	0.920	18.783	0.062	0.062	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.051	0.000	9.373	0.015	0.015	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.046	0.045	16.465	-0.038	-0.038	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.995	0.992	16.247	-0.104	-0.104	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.038	-0.044	16.945	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.010	0.009	11.787	0.045	0.045	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.016	-0.034	10.154	-0.027	-0.027	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.065	0.034	7.636	-0.105	-0.105	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.106	-0.052	12.531	-0.065	-0.065	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.092	-0.048	6.902	0.013	0.013	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.006	0.012	6.425	-0.070	-0.070	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.822	0.905	11.408	0.485	0.485	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.052	-0.025	13.379	0.016	0.016	0.000	0.000	0.000	0.000
56	B	58	PHE	0	0.007	0.012	15.886	-0.050	-0.050	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.842	-0.914	17.852	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.003	-0.003	21.238	-0.045	-0.045	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.053	-0.020	23.055	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.946	-0.957	24.104	-0.160	-0.160	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.013	-0.002	23.297	-0.048	-0.048	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.028	-0.004	25.434	0.018	0.018	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.077	-0.072	24.892	0.009	0.009	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.041	-0.029	20.168	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.875	0.954	23.381	0.430	0.430	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.021	0.035	20.262	-0.044	-0.044	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.837	0.895	19.835	0.168	0.168	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.019	0.016	21.969	0.011	0.011	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.037	-0.025	18.697	0.030	0.030	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.897	-0.939	17.753	0.394	0.394	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.039	-0.037	11.371	-0.061	-0.061	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.026	-0.013	10.872	0.036	0.036	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.017	0.003	6.632	-0.024	-0.024	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.879	0.910	6.640	-2.877	-2.877	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.048	0.028	2.704	-7.591	-1.894	3.709	-2.034	-7.372	0.001
76	B	78	SER	0	-0.012	-0.026	1.703	-18.301	-22.798	14.794	-5.719	-4.577	0.041
77	B	79	THR	0	0.031	0.010	2.099	-7.750	-5.536	2.818	-1.326	-3.706	0.000
78	B	80	GLY	0	0.000	0.018	4.573	-2.013	-1.791	0.000	-0.020	-0.202	0.000
79	B	81	THR	0	-0.080	-0.036	6.023	0.424	0.424	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.075	0.056	5.387	0.168	0.168	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.003	0.006	7.814	-0.175	-0.175	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.056	0.033	11.549	-0.073	-0.073	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.017	0.006	14.403	0.034	0.034	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.025	-0.003	14.352	-0.086	-0.086	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.057	-0.052	16.918	0.070	0.070	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.019	-0.023	18.109	-0.028	-0.028	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.781	-0.874	19.841	-0.344	-0.344	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.021	0.006	20.881	-0.061	-0.061	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.017	0.008	15.464	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.024	-0.017	18.205	-0.015	-0.015	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.031	0.004	13.738	-0.104	-0.104	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.076	0.044	16.269	-0.012	-0.012	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.027	-0.017	17.490	0.065	0.065	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.004	-0.016	18.697	0.028	0.028	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.025	-0.009	20.111	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.006	0.010	18.229	0.032	0.032	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.013	-0.003	20.722	0.037	0.037	0.000	0.000	0.000	0.000
98	B	100	GLN	0	0.013	0.010	14.723	0.059	0.059	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.018	-0.017	17.399	0.113	0.113	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.030	-0.017	13.441	-0.176	-0.176	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.042	0.009	11.888	0.166	0.166	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.733	-0.825	12.257	-0.256	-0.256	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.026	-0.010	8.857	0.103	0.103	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.002	-0.030	12.271	-0.055	-0.055	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.897	-0.963	9.841	1.673	1.673	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.044	0.020	6.780	0.134	0.134	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.021	-0.013	7.345	-0.234	-0.234	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.023	0.010	7.062	0.088	0.088	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.018	0.020	6.455	-0.282	-0.282	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.030	-0.001	2.322	-2.591	-0.326	1.770	-1.032	-3.003	0.009
111	B	113	PHE	0	0.041	-0.001	2.937	-7.207	-2.269	1.289	-1.717	-4.510	-0.006
112	B	114	MET	0	-0.017	0.019	4.219	-0.261	-0.121	-0.001	-0.008	-0.131	0.000
113	B	115	LEU	0	-0.043	-0.020	2.825	-0.898	0.160	0.209	-0.254	-1.014	0.000
114	B	116	ALA	0	-0.019	0.017	2.703	-3.532	-0.912	0.615	-1.120	-2.114	-0.006
115	B	117	GLU	-1	-0.801	-0.876	3.512	-0.808	-0.609	0.052	0.063	-0.314	0.000
116	B	118	PHE	0	-0.078	-0.032	2.288	-6.333	-2.978	6.305	-1.662	-7.998	0.002
117	B	119	ASP	-1	-0.749	-0.879	6.910	-0.244	-0.244	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.015	-0.009	6.743	0.433	0.433	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.065	-0.021	3.149	-1.284	-0.403	0.101	-0.172	-0.809	0.000
120	B	122	VAL	0	0.018	0.004	5.606	0.999	0.999	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.009	0.012	6.263	-1.261	-1.261	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.049	-0.031	6.888	1.378	1.378	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.020	0.027	7.482	0.503	0.503	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.030	-0.014	8.649	0.270	0.270	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.023	0.011	11.786	0.021	0.021	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.829	-0.913	14.350	-0.551	-0.551	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.006	0.004	7.354	0.625	0.625	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.002	0.020	9.915	-0.014	-0.014	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.007	0.005	9.616	0.250	0.250	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.033	0.008	12.415	-0.160	-0.160	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.873	0.935	15.176	0.071	0.071	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.019	0.000	13.589	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.018	0.004	14.145	-0.107	-0.107	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.061	0.047	11.725	0.019	0.019	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.028	0.015	12.347	0.175	0.175	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.046	0.013	13.516	0.158	0.158	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.753	-0.848	14.856	-1.127	-1.127	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.009	-0.019	17.300	0.242	0.242	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.029	-0.013	16.651	0.094	0.094	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.005	0.017	17.754	0.054	0.054	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.078	-0.048	21.108	0.110	0.110	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.039	-0.025	22.791	0.064	0.064	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.022	0.016	24.069	0.030	0.030	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.063	-0.018	22.257	0.021	0.021	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.034	-0.022	19.393	-0.085	-0.085	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.840	0.931	21.572	1.015	1.015	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.780	-0.885	22.303	-0.742	-0.742	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.849	-0.922	19.022	-0.960	-0.960	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.033	-0.028	16.964	-0.067	-0.067	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.003	-0.004	10.204	0.063	0.063	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.015	-0.003	12.216	-0.048	-0.048	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.015	-0.003	5.353	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.064	-0.062	9.152	0.073	0.073	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.035	-0.042	2.469	-0.382	0.970	0.617	-0.650	-1.319	-0.005
155	B	157	ASN	0	0.044	0.046	7.794	0.087	0.087	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.835	0.891	9.115	1.166	1.166	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.828	-0.918	10.749	-0.786	-0.786	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.050	-0.028	12.356	0.061	0.061	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.872	-0.920	15.984	-0.591	-0.591	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.086	-0.023	11.573	0.046	0.046	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.055	-0.043	15.543	-0.024	-0.024	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.070	-0.050	18.607	0.012	0.012	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.023	-0.023	16.262	-0.011	-0.011	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.002	0.002	12.326	-0.030	-0.030	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.069	0.042	10.062	-0.058	-0.058	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.040	-0.012	7.921	-0.242	-0.242	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.023	-0.003	9.003	0.315	0.315	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.016	0.033	8.486	-0.251	-0.251	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.035	-0.016	10.323	0.321	0.321	0.000	0.000	0.000	0.000
170	B	172	LEU	0	-0.004	-0.012	13.452	-0.128	-0.128	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.014	-0.006	16.212	0.159	0.159	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.031	-0.027	17.506	0.135	0.135	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.001	0.001	16.135	-0.237	-0.237	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.784	-0.879	15.789	-0.971	-0.971	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.002	0.004	17.368	-0.042	-0.042	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.079	-0.046	18.032	0.126	0.126	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.019	-0.018	14.010	0.060	0.060	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.033	0.005	15.209	-0.105	-0.105	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.892	-0.931	17.235	-0.659	-0.659	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.003	-0.004	20.205	-0.032	-0.032	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.061	-0.044	22.501	-0.021	-0.021	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.043	0.025	15.689	0.001	0.001	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.054	0.000	20.174	0.066	0.066	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.031	-0.059	19.015	-0.033	-0.033	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.039	-0.014	17.190	0.136	0.136	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.030	-0.025	17.372	-0.083	-0.083	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.037	-0.001	12.881	0.009	0.009	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.037	-0.017	15.225	0.098	0.098	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.791	0.887	12.327	-0.208	-0.208	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.047	0.011	14.576	-0.166	-0.166	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.026	-0.023	12.893	0.145	0.145	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.030	-0.020	7.495	-0.269	-0.269	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.006	-0.006	7.971	0.485	0.485	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.024	-0.005	9.390	0.007	0.007	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.011	0.004	11.290	0.062	0.062	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.003	-0.018	14.593	0.107	0.107	0.000	0.000	0.000	0.000
197	B	199	MET	0	0.009	0.025	14.118	-0.193	-0.193	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.796	0.897	18.097	0.346	0.346	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.059	0.046	20.674	-0.056	-0.056	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.007	-0.009	16.081	-0.076	-0.076	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.015	-0.039	19.233	0.106	0.106	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.027	0.015	20.627	-0.049	-0.049	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.017	0.020	22.531	0.040	0.040	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.095	-0.056	24.444	-0.020	-0.020	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.041	-0.017	26.194	0.017	0.017	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.032	-0.014	22.680	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.058	-0.021	21.675	0.020	0.020	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.027	0.019	17.571	0.093	0.093	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.136	-0.053	16.458	0.015	0.015	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.802	-0.915	19.860	0.111	0.111	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.908	-0.951	23.569	0.078	0.078	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.047	-0.034	21.075	-0.051	-0.051	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.031	-0.008	13.355	-0.143	-0.143	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.053	0.019	11.265	0.152	0.152	0.000	0.000	0.000	0.000
215	B	218	LEU	0	0.011	0.011	4.637	-0.387	-0.232	0.000	-0.014	-0.140	0.000
216	B	219	VAL	0	-0.001	-0.006	8.115	-0.166	-0.166	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.790	-0.918	2.389	-7.667	-9.562	10.004	-2.838	-5.270	-0.037
218	B	221	THR	0	0.027	-0.008	4.661	-2.260	-1.864	0.000	-0.056	-0.339	0.000
219	B	222	GLY	0	0.044	0.041	2.372	-1.778	-1.203	3.852	-1.261	-3.165	-0.013
220	B	223	ALA	0	-0.049	-0.014	2.262	-16.312	-10.648	8.346	-4.302	-9.707	-0.049
221	B	224	SER	0	-0.032	-0.027	1.729	-9.044	-14.745	18.035	-4.744	-7.591	-0.034
222	B	225	TYR	0	-0.017	-0.009	3.720	1.718	2.569	0.018	-0.229	-0.640	-0.001
223	B	226	ILE	0	-0.022	0.006	6.398	-0.395	-0.395	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.029	-0.022	6.400	0.517	0.517	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.076	0.036	8.270	-0.429	-0.429	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.032	0.026	10.425	0.282	0.282	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.011	-0.033	11.270	-0.235	-0.235	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.002	-0.004	12.670	-0.170	-0.170	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.003	-0.009	15.493	-0.216	-0.216	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.004	0.014	11.241	-0.216	-0.216	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.862	-0.934	14.081	1.199	1.199	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.811	0.883	16.082	-0.677	-0.677	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.020	0.025	15.469	-0.081	-0.081	0.000	0.000	0.000	0.000
234	B	237	MET	0	0.001	0.000	13.265	-0.131	-0.131	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.902	-0.925	17.725	0.434	0.434	0.000	0.000	0.000	0.000
236	B	239	ALA	0	0.026	0.016	20.890	-0.042	-0.042	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.022	0.013	17.649	-0.041	-0.041	0.000	0.000	0.000	0.000
238	B	241	GLY	0	0.001	0.018	20.992	-0.040	-0.040	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.005	-0.007	16.921	0.042	0.042	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.742	0.864	17.860	-0.237	-0.237	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.846	0.944	11.158	-1.643	-1.643	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.824	0.886	11.771	-0.516	-0.516	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.006	0.005	8.687	0.013	0.013	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.024	-0.010	6.141	0.292	0.292	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.720	-0.830	8.492	0.509	0.509	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.029	0.012	9.802	0.149	0.149	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.019	0.001	13.442	-0.147	-0.147	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.067	0.039	16.287	0.046	0.046	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.817	0.876	19.681	-0.038	-0.038	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.036	-0.008	16.792	-0.029	-0.029	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.048	-0.039	22.334	-0.022	-0.022	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.740	-0.845	23.507	-0.017	-0.017	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.011	0.027	20.242	-0.020	-0.020	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.057	0.017	20.209	-0.046	-0.046	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.098	-0.056	21.693	-0.018	-0.018	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.024	0.012	18.881	0.034	0.034	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.027	0.015	21.067	-0.057	-0.057	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.786	-0.918	19.154	-0.648	-0.648	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.029	-0.002	16.506	0.102	0.102	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.059	-0.035	17.105	-0.139	-0.139	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.076	0.035	13.999	0.096	0.096	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.033	0.032	17.370	-0.135	-0.135	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.026	0.007	14.563	0.086	0.086	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.013	-0.011	18.585	-0.030	-0.030	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.031	-0.021	20.839	0.010	0.010	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.840	0.917	21.693	0.629	0.629	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.770	-0.871	20.898	-0.399	-0.399	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.011	-0.005	16.034	-0.037	-0.037	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.008	-0.009	16.854	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.052	-0.005	12.240	-0.074	-0.074	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.003	-0.024	16.031	0.129	0.129	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.008	-0.005	15.641	-0.124	-0.124	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.008	-0.003	15.614	-0.056	-0.056	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.748	-0.840	12.141	-1.362	-1.362	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.042	-0.046	10.857	-0.308	-0.308	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.056	-0.008	12.698	0.125	0.125	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.000	0.024	8.313	-0.057	-0.057	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.004	-0.039	14.270	0.123	0.123	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.826	-0.918	14.745	-0.489	-0.489	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.085	-0.053	18.130	0.066	0.066	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.091	0.057	19.987	-0.013	-0.013	0.000	0.000	0.000	0.000
282	B	285	SER	0	0.018	0.001	24.469	0.028	0.028	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.034	0.033	25.073	0.001	0.001	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.850	0.913	25.820	0.066	0.066	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.920	0.951	20.754	0.013	0.013	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.006	0.011	18.804	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.030	0.005	10.523	0.095	0.095	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.006	0.001	12.877	-0.128	-0.128	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.020	0.019	8.989	0.157	0.157	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.003	-0.005	9.276	-0.429	-0.429	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.038	-0.046	3.430	-2.359	-1.776	0.015	-0.109	-0.490	0.000
292	B	296	ALA	0	-0.006	0.008	8.166	0.107	0.107	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.020	-0.007	3.067	-0.380	1.963	0.708	-0.774	-2.277	0.008
294	B	298	ASP	-1	-0.811	-0.881	7.183	2.410	2.410	0.000	0.000	0.000	0.000
295	B	299	ILE	0	0.027	0.007	4.803	1.461	1.461	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.036	0.009	7.851	-0.921	-0.921	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.022	0.046	10.704	-0.260	-0.260	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.013	-0.017	12.642	0.108	0.108	0.000	0.000	0.000	0.000
299	B	303	THR	0	-0.001	-0.025	8.430	-0.415	-0.415	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.026	0.037	10.841	-0.127	-0.127	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.032	-0.030	11.480	-0.124	-0.124	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.037	-0.030	8.604	-0.411	-0.411	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.046	0.017	9.912	0.490	0.490	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.009	0.004	4.806	-0.014	-0.014	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.031	-0.026	6.902	-0.087	-0.087	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.081	0.042	5.551	-0.567	-0.567	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.004	-0.005	2.821	1.192	1.602	0.105	-0.126	-0.389	0.000
308	B	312	THR	0	-0.063	-0.050	4.800	0.792	0.828	-0.001	-0.007	-0.028	0.000
309	B	313	PHE	0	-0.022	-0.025	8.289	0.622	0.622	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.009	0.003	5.686	0.154	0.154	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.833	0.937	6.463	2.998	2.998	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.827	0.940	9.519	1.219	1.219	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.026	-0.012	11.764	0.291	0.291	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.070	0.032	11.461	-0.340	-0.340	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.016	-0.019	10.306	0.164	0.164	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.861	-0.888	11.967	-1.457	-1.457	0.000	0.000	0.000	0.000
317	B	321	PHE	0	-0.003	-0.006	9.323	0.046	0.046	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.763	-0.860	14.024	-0.934	-0.934	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.862	0.892	14.077	1.333	1.333	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.820	0.916	17.568	0.808	0.808	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.086	-0.063	20.262	0.179	0.179	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.010	-0.005	17.350	-0.042	-0.042	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.816	0.910	17.088	1.044	1.044	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.053	0.031	11.118	-0.146	-0.146	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.016	-0.013	15.255	0.249	0.249	0.000	0.000	0.000	0.000
326	B	330	PHE	0	0.002	0.009	12.281	-0.176	-0.176	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.012	0.017	15.817	0.188	0.188	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.021	-0.007	15.862	-0.128	-0.128	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.000	-0.007	12.827	0.011	0.011	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.005	0.017	14.787	-0.284	-0.284	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:500:RX0 )