FMO DATABASE

FMODB ID: 594LZ

Calculation Name: 3Q4B-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-2-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate

ligand 3-letter code: RX5

PDB ID: 3Q4B

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	-5255231.241494
FMO2-HF: Nuclear repulsion	5123880.448929
FMO2-HF: Total energy	-131350.792565
FMO2-MP2: Total energy	-131730.08694

3D Structure

Snapshot

Ligand structure

RX5

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.
-164.361	-142.779	128.797	-52.292	-98.090	0.122

Interactive mode: IFIE and PIEDA for fragment #331(B:335:RX5 )

Summations of interaction energy for fragment #331(B:335:RX5 )

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.
-164.361	-142.779	128.797	-52.292	-98.09	-0.122

Interaction energy analysis for fragmet #331(B:335:RX5 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.121 / q_NPA : -0.040

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	0.749	0.862	17.814	0.832	0.832	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.064	0.032	15.145	-0.081	-0.081	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.018	0.024	11.828	0.064	0.064	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.008	0.005	11.763	-0.045	-0.045	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.044	-0.027	5.810	-0.080	-0.080	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.021	-0.012	8.537	-0.129	-0.129	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.016	-0.003	6.751	0.894	0.894	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.039	0.009	5.272	-0.581	-0.581	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.001	-0.009	6.897	-0.408	-0.408	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.839	-0.908	6.258	-1.327	-1.327	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.093	-0.057	4.146	-1.511	-1.010	0.000	-0.059	-0.441	0.000
12	B	13	GLN	0	-0.004	0.004	2.318	-9.586	-4.672	5.442	-3.652	-6.704	0.001
13	B	14	TYR	0	-0.001	-0.003	1.780	-8.254	-13.992	13.754	-3.251	-4.764	0.029
14	B	15	TYR	0	-0.042	-0.048	3.597	-0.662	0.124	0.038	-0.119	-0.705	0.001
15	B	16	GLY	0	0.047	0.020	6.230	-0.079	-0.079	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.995	-0.972	9.917	-0.720	-0.720	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.027	-0.012	11.681	-0.062	-0.062	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.024	0.015	14.371	0.077	0.077	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.024	-0.021	13.290	-0.048	-0.048	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.032	0.028	17.749	0.058	0.058	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.112	-0.027	21.346	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.070	0.014	24.811	0.021	0.021	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.020	-0.014	20.732	0.001	0.001	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.022	-0.006	18.232	0.009	0.009	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.031	-0.013	16.338	-0.055	-0.055	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.031	0.015	11.119	0.054	0.054	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.873	0.920	8.870	0.528	0.528	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.029	-0.029	6.945	-0.133	-0.133	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.044	0.038	2.223	-1.599	-0.534	3.782	-1.071	-3.776	0.001
30	B	31	PHE	0	-0.002	-0.004	5.136	-1.028	-0.860	-0.001	-0.009	-0.158	0.000
31	B	32	ASP	-1	-0.682	-0.798	1.734	-28.867	-36.485	20.861	-6.885	-6.358	-0.059
32	B	33	THR	0	-0.041	-0.019	4.508	0.237	0.442	-0.001	-0.020	-0.184	0.000
33	B	34	GLY	0	0.031	0.015	2.285	1.867	2.556	1.296	-0.854	-1.132	0.000
34	B	35	SER	0	-0.090	-0.071	2.668	1.879	2.901	1.145	-0.179	-1.988	-0.009
35	B	36	SER	0	-0.005	-0.004	4.652	-0.113	-0.047	0.000	-0.013	-0.053	0.000
36	B	37	ASN	0	0.008	0.007	7.786	0.462	0.462	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.030	0.022	7.892	-0.658	-0.658	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.032	-0.017	3.438	0.297	0.799	0.008	-0.060	-0.448	0.000
39	B	40	VAL	0	0.038	0.033	8.402	-0.317	-0.317	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.029	0.017	9.687	0.167	0.167	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.005	-0.013	11.654	-0.063	-0.063	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.015	-0.053	15.218	0.081	0.081	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.918	0.968	18.188	-0.129	-0.129	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.076	-0.036	10.176	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.017	0.005	16.497	-0.039	-0.039	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.993	0.982	16.197	-0.029	-0.029	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.022	-0.011	17.307	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.028	-0.026	11.540	0.111	0.111	0.000	0.000	0.000	0.000
49	B	50	THR	0	-0.001	-0.010	12.541	-0.019	-0.019	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.066	0.034	8.289	-0.127	-0.127	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.122	-0.064	12.946	-0.063	-0.063	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.108	-0.058	7.114	0.037	0.037	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.026	0.010	6.248	-0.134	-0.134	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.815	0.915	11.511	0.492	0.492	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.038	-0.025	13.322	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.040	-0.019	15.285	-0.043	-0.043	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.826	-0.901	16.961	-0.086	-0.086	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.044	0.023	20.531	-0.036	-0.036	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.114	-0.087	22.060	0.000	0.000	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.887	-0.909	23.316	-0.251	-0.251	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.008	-0.007	22.713	0.005	0.005	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.028	-0.016	24.769	0.018	0.018	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.104	-0.052	24.179	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.001	-0.008	19.636	-0.011	-0.011	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.830	0.908	22.869	0.369	0.369	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.009	0.024	21.263	-0.029	-0.029	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.018	-0.008	20.808	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.004	0.003	20.963	0.027	0.027	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.042	-0.029	19.787	0.059	0.059	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.955	-0.976	17.565	0.187	0.187	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.003	0.002	11.324	-0.021	-0.021	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.059	-0.045	10.991	0.105	0.105	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.010	0.022	5.826	-0.084	-0.084	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.906	0.932	7.413	-1.193	-1.193	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.007	0.009	2.412	-5.315	-1.614	4.795	-1.499	-6.997	-0.002
76	B	78	SER	0	0.025	-0.020	1.656	-20.697	-25.822	18.944	-7.930	-5.889	0.048
77	B	79	THR	0	-0.035	-0.013	1.975	-15.609	-12.608	9.303	-4.093	-8.212	0.031
78	B	80	GLY	0	0.038	0.017	4.587	-2.131	-1.793	0.000	-0.039	-0.299	0.000
79	B	81	THR	0	-0.082	-0.057	7.255	-0.884	-0.884	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.022	0.024	5.398	0.340	0.340	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.013	-0.029	8.195	-0.235	-0.235	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.021	0.009	11.647	-0.036	-0.036	0.000	0.000	0.000	0.000
83	B	85	PHE	0	0.002	0.018	13.812	0.027	0.027	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.030	-0.006	15.092	-0.096	-0.096	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.025	-0.042	17.043	0.082	0.082	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.025	0.011	18.046	-0.057	-0.057	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.721	-0.853	19.293	-0.353	-0.353	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.038	-0.023	19.857	-0.062	-0.062	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.028	0.008	14.070	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.021	-0.009	18.118	0.022	0.022	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.008	-0.010	14.731	-0.058	-0.058	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.063	0.035	17.424	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.032	-0.014	18.977	0.039	0.039	0.000	0.000	0.000	0.000
94	B	96	ILE	0	0.013	-0.006	18.193	0.003	0.003	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.017	-0.010	21.002	0.011	0.011	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.003	0.026	17.756	0.036	0.036	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.014	0.001	20.184	0.023	0.023	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.005	-0.015	14.414	-0.051	-0.051	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.015	-0.004	17.205	0.091	0.091	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.032	-0.021	13.075	-0.175	-0.175	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.034	0.013	11.783	0.163	0.163	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.699	-0.807	11.904	-0.303	-0.303	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.042	-0.012	8.526	0.128	0.128	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.020	-0.030	11.832	-0.038	-0.038	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.873	-0.894	12.273	0.950	0.950	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.049	0.021	6.620	0.044	0.044	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.016	0.007	7.309	-0.324	-0.324	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.027	0.006	7.170	0.335	0.335	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.017	0.020	6.728	-0.368	-0.368	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.020	-0.008	3.029	-1.535	-0.291	0.495	-0.395	-1.343	0.004
111	B	113	PHE	0	0.100	0.021	3.047	-5.720	-2.372	1.007	-1.233	-3.122	-0.012
112	B	114	MET	0	-0.032	0.000	4.582	-0.878	-0.741	0.001	0.023	-0.160	0.000
113	B	115	LEU	0	-0.065	-0.023	2.926	-0.689	0.144	0.098	-0.157	-0.774	-0.001
114	B	116	ALA	0	0.013	0.033	2.996	-4.358	-2.027	0.430	-0.884	-1.878	-0.004
115	B	117	GLU	-1	-0.793	-0.850	4.061	-0.431	-0.187	0.009	-0.046	-0.208	0.000
116	B	118	PHE	0	-0.008	-0.014	2.202	-5.453	-1.493	3.735	-1.484	-6.211	-0.010
117	B	119	ASP	-1	-0.773	-0.877	6.888	-0.383	-0.383	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.015	-0.007	6.119	0.424	0.424	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.059	-0.019	2.659	-1.932	-0.794	0.598	-0.265	-1.471	-0.002
120	B	122	VAL	0	0.004	-0.011	5.215	0.961	1.055	-0.001	-0.005	-0.088	0.000
121	B	123	GLY	0	0.006	0.010	6.269	-0.799	-0.799	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.040	-0.027	6.699	1.138	1.138	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.010	0.027	7.357	0.509	0.509	0.000	0.000	0.000	0.000
124	B	126	PHE	0	0.002	-0.002	8.556	0.228	0.228	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.012	-0.005	11.228	-0.016	-0.016	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.861	-0.938	13.877	-0.503	-0.503	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.053	-0.034	7.522	0.260	0.260	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.030	0.034	9.646	-0.055	-0.055	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.012	-0.001	8.719	0.282	0.282	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.037	0.005	11.702	-0.079	-0.079	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.765	0.877	14.592	0.469	0.469	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.008	0.004	13.547	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.007	0.004	13.760	-0.140	-0.140	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.028	0.035	11.370	0.013	0.013	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.050	0.023	12.365	0.177	0.177	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.028	-0.002	13.382	0.154	0.154	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.718	-0.838	14.816	-1.031	-1.031	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.032	-0.027	16.812	0.215	0.215	0.000	0.000	0.000	0.000
139	B	141	ILE	0	0.025	0.021	16.315	0.061	0.061	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.015	-0.004	18.143	0.079	0.079	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.061	-0.032	20.910	0.074	0.074	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.065	-0.050	22.248	0.005	0.005	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.009	0.007	24.057	0.035	0.035	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.058	-0.014	22.048	0.021	0.021	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.052	-0.015	19.476	-0.054	-0.054	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.928	0.971	22.382	0.584	0.584	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.741	-0.847	22.331	-0.515	-0.515	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.821	-0.882	19.485	-0.710	-0.710	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.042	-0.033	17.571	-0.082	-0.082	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.018	-0.008	10.538	0.027	0.027	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.014	-0.002	12.260	0.003	0.003	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.021	0.004	5.537	-0.023	-0.023	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.044	-0.038	9.290	0.045	0.045	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.048	-0.053	2.427	-0.288	1.167	1.094	-0.806	-1.743	-0.004
155	B	157	ASN	0	0.073	0.064	7.702	-0.056	-0.056	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.774	0.840	8.269	0.752	0.752	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.900	-0.950	9.978	-0.587	-0.587	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.051	-0.043	11.514	0.007	0.007	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.841	-0.888	15.082	-0.405	-0.405	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.064	-0.036	17.605	0.019	0.019	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.030	-0.033	18.745	0.007	0.007	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.046	-0.007	17.414	0.001	0.001	0.000	0.000	0.000	0.000
163	B	165	SER	0	0.011	0.007	16.004	-0.010	-0.010	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.043	-0.012	12.249	0.014	0.014	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.079	0.035	10.189	-0.045	-0.045	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.053	-0.004	7.966	-0.025	-0.025	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.082	-0.042	9.051	0.162	0.162	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.026	0.041	8.669	-0.171	-0.171	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.047	-0.024	10.406	0.190	0.190	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.036	0.012	13.058	-0.081	-0.081	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.059	0.008	15.901	0.121	0.121	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.040	-0.031	17.506	0.108	0.108	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.025	-0.015	16.309	-0.151	-0.151	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.791	-0.877	15.920	-0.590	-0.590	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.006	0.008	17.258	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.017	-0.009	18.618	0.043	0.043	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.033	-0.024	14.071	0.049	0.049	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.013	0.005	15.149	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.880	-0.920	17.262	-0.402	-0.402	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.013	0.007	19.559	-0.023	-0.023	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.058	-0.042	21.946	-0.025	-0.025	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.030	0.019	15.201	0.002	0.002	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.051	0.005	18.949	0.042	0.042	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.031	-0.043	18.190	-0.021	-0.021	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.026	-0.014	16.738	0.089	0.089	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.036	-0.029	17.786	-0.055	-0.055	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.037	-0.007	12.610	0.029	0.029	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.048	-0.017	13.697	0.069	0.069	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.808	0.893	9.915	-0.101	-0.101	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.000	-0.005	13.200	-0.068	-0.068	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.003	-0.008	12.217	-0.099	-0.099	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.016	0.001	6.449	-0.223	-0.223	0.000	0.000	0.000	0.000
193	B	195	TRP	0	-0.005	-0.002	8.019	0.480	0.480	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.012	-0.012	9.344	-0.150	-0.150	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.021	0.009	10.779	0.014	0.014	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.024	-0.010	14.309	0.179	0.179	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.025	0.006	14.109	-0.136	-0.136	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.832	0.916	17.854	-0.026	-0.026	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.044	0.026	19.818	0.005	0.005	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.004	-0.013	16.279	-0.056	-0.056	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.050	-0.044	19.637	0.061	0.061	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.025	0.016	19.960	-0.014	-0.014	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.015	0.012	22.067	0.001	0.001	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.027	-0.012	22.461	-0.018	-0.018	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.035	-0.033	24.936	0.005	0.005	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.013	0.003	23.167	0.008	0.008	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.039	-0.010	20.091	0.004	0.004	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.017	0.004	16.373	0.065	0.065	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.131	-0.032	16.389	0.035	0.035	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.821	-0.921	19.362	0.441	0.441	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.888	-0.943	23.021	0.107	0.107	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.009	-0.005	20.838	-0.061	-0.061	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.004	0.008	12.748	-0.133	-0.133	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.048	0.022	11.417	0.245	0.245	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.014	-0.012	4.435	-0.364	-0.237	-0.001	-0.005	-0.122	0.000
216	B	219	VAL	0	0.009	0.007	8.100	0.184	0.184	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.806	-0.919	2.833	-2.690	-3.094	7.065	-2.170	-4.492	-0.026
218	B	221	THR	0	0.006	-0.023	3.732	-1.320	-0.938	0.003	-0.066	-0.320	0.000
219	B	222	GLY	0	0.078	0.056	2.328	-2.564	0.155	4.000	-2.369	-4.351	-0.010
220	B	223	ALA	0	-0.037	0.028	1.841	-32.975	-36.015	24.654	-8.909	-12.706	-0.085
221	B	224	SER	0	0.000	-0.026	2.267	-6.964	-1.728	2.779	-1.963	-6.051	-0.016
222	B	225	TYR	0	-0.040	-0.028	3.906	-0.043	0.675	0.008	-0.032	-0.695	0.000
223	B	226	ILE	0	-0.009	0.017	6.242	0.411	0.411	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.024	-0.011	5.896	0.792	0.792	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.092	0.029	8.032	-0.547	-0.547	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.029	0.023	9.426	0.569	0.569	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.005	-0.041	11.086	-0.206	-0.206	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.019	0.016	12.240	-0.155	-0.155	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.030	-0.026	13.050	-0.249	-0.249	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.013	-0.013	9.783	-0.203	-0.203	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.970	-0.978	13.253	0.720	0.720	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.875	0.941	16.324	-0.565	-0.565	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.018	0.012	13.334	-0.100	-0.100	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.055	-0.036	12.344	-0.168	-0.168	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.935	-0.966	17.365	0.359	0.359	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.006	-0.002	20.540	-0.058	-0.058	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.006	-0.002	16.289	-0.054	-0.054	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.011	0.009	20.207	-0.042	-0.042	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.017	0.013	16.794	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.839	0.896	17.620	-0.229	-0.229	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.839	0.928	9.325	-0.925	-0.925	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.767	0.868	13.018	0.284	0.284	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.017	0.001	11.187	0.113	0.113	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.030	0.012	7.810	0.201	0.201	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.697	-0.798	8.020	-0.090	-0.090	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.054	0.013	8.764	0.177	0.177	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.019	-0.006	12.241	-0.180	-0.180	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.059	0.046	15.520	0.091	0.091	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.829	0.890	18.956	-0.067	-0.067	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.022	-0.001	16.704	-0.069	-0.069	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.023	0.002	21.646	-0.008	-0.008	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.816	-0.892	22.323	0.011	0.011	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.046	0.028	19.696	0.013	0.013	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.011	-0.001	20.319	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.064	-0.031	22.021	0.001	0.001	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.019	0.011	18.220	0.033	0.033	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.007	0.011	21.508	-0.031	-0.031	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.830	-0.925	19.443	-0.192	-0.192	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.020	0.003	14.998	0.079	0.079	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.019	-0.003	16.935	-0.114	-0.114	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.023	0.009	14.172	0.082	0.082	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.031	-0.017	17.290	-0.091	-0.091	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.011	0.007	14.150	0.036	0.036	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.000	-0.008	18.421	-0.031	-0.031	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.008	-0.005	20.947	-0.010	-0.010	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.861	0.922	20.758	0.364	0.364	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.765	-0.856	20.330	-0.057	-0.057	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.029	-0.030	15.170	-0.052	-0.052	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.006	-0.014	16.379	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.040	-0.007	11.350	-0.074	-0.074	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.029	-0.017	15.804	0.081	0.081	0.000	0.000	0.000	0.000
272	B	275	SER	0	-0.020	-0.015	16.520	-0.065	-0.065	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.010	-0.018	16.606	-0.044	-0.044	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.775	-0.844	13.304	-0.601	-0.601	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.062	-0.047	11.748	-0.134	-0.134	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.016	0.000	12.984	0.008	0.008	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.038	0.022	8.397	-0.022	-0.022	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.063	-0.038	14.296	0.075	0.075	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.774	-0.873	16.087	-0.407	-0.407	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.020	-0.020	18.386	0.060	0.060	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.069	0.023	20.488	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.003	0.008	23.988	0.041	0.041	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.044	0.018	24.353	-0.008	-0.008	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.860	0.915	25.540	0.084	0.084	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.846	0.908	18.893	0.365	0.365	0.000	0.000	0.000	0.000
286	B	289	LEU	0	-0.009	0.006	17.965	0.022	0.022	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.008	-0.012	10.090	0.097	0.097	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.003	-0.002	12.170	-0.052	-0.052	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.006	0.015	9.033	-0.036	-0.036	0.000	0.000	0.000	0.000
290	B	294	ILE	0	-0.006	-0.010	8.450	-0.078	-0.078	0.000	0.000	0.000	0.000
291	B	295	HIS	0	0.000	-0.011	3.088	-7.585	-5.270	0.332	-0.706	-1.941	0.000
292	B	296	ALA	0	0.004	0.003	6.382	-0.007	-0.007	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.003	-0.015	3.308	0.311	1.041	0.018	-0.163	-0.585	0.001
294	B	298	ASP	-1	-0.816	-0.867	6.894	2.117	2.117	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.025	-0.011	5.561	-0.168	-0.168	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.043	0.021	7.610	-0.771	-0.771	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.012	0.021	9.647	-0.154	-0.154	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.009	-0.007	10.311	0.127	0.127	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.033	0.010	4.996	-0.343	-0.343	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.027	0.023	8.447	-0.163	-0.163	0.000	0.000	0.000	0.000
301	B	305	PRO	0	0.000	-0.018	10.426	-0.154	-0.154	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.066	-0.041	8.108	-0.502	-0.502	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.062	0.034	10.095	0.591	0.591	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.034	-0.002	5.630	-0.045	-0.045	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.021	-0.019	7.680	0.092	0.092	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.081	0.047	4.400	-0.487	-0.400	-0.001	-0.014	-0.072	0.000
307	B	311	ALA	0	0.005	-0.011	2.204	0.724	-0.073	3.097	-0.865	-1.435	0.002
308	B	312	THR	0	-0.080	-0.051	3.827	0.576	0.726	0.012	-0.038	-0.124	0.000
309	B	313	PHE	0	-0.004	-0.004	7.061	0.371	0.371	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.022	-0.011	4.298	0.048	0.146	-0.001	-0.007	-0.090	0.000
311	B	315	ARG	1	0.887	0.955	5.786	1.756	1.756	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.784	0.899	8.753	0.731	0.731	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.016	-0.013	10.697	0.178	0.178	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.086	0.038	10.479	-0.222	-0.222	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.022	-0.024	9.640	0.097	0.097	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.801	-0.860	11.642	-0.919	-0.919	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.001	-0.007	8.787	0.000	0.000	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.726	-0.837	14.617	-0.670	-0.670	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.778	0.846	13.934	1.004	1.004	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.742	0.838	16.852	0.601	0.601	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.099	-0.072	20.180	0.112	0.112	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.013	-0.006	17.240	0.034	0.034	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.769	0.881	17.421	0.802	0.802	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.054	0.032	11.738	-0.121	-0.121	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.008	-0.015	14.873	0.173	0.173	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.004	0.012	10.868	-0.115	-0.115	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.017	0.021	14.876	0.117	0.117	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.021	-0.002	14.911	-0.076	-0.076	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.013	-0.003	12.357	0.009	0.009	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.003	0.029	14.145	-0.137	-0.137	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:335:RX5 )