FMO DATABASE

FMODB ID: KRJ13

Calculation Name: 3Q5H-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: RX6

PDB ID: 3Q5H

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	-5262681.875462
FMO2-HF: Nuclear repulsion	5131331.220805
FMO2-HF: Total energy	-131350.654658
FMO2-MP2: Total energy	-131730.098162

3D Structure

Snapshot

Ligand structure

RX6

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.
-164.604	-132.123	113.936	-48.174	-98.242	0.127

Interactive mode: IFIE and PIEDA for fragment #331(B:335:RX6 )

Summations of interaction energy for fragment #331(B:335:RX6 )

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.
-164.604	-132.123	113.936	-48.174	-98.242	-0.127

Interaction energy analysis for fragmet #331(B:335:RX6 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.127 / q_NPA : -0.046

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	0.770	0.881	17.803	0.832	0.832	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.066	0.030	15.279	-0.076	-0.076	0.000	0.000	0.000	0.000
3	B	4	VAL	0	-0.008	0.004	11.472	0.082	0.082	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.023	0.011	11.583	-0.090	-0.090	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.057	-0.040	5.746	-0.070	-0.070	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.010	-0.003	8.772	-0.068	-0.068	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.028	-0.001	6.816	0.739	0.739	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.045	0.011	5.640	-0.253	-0.253	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.001	-0.007	6.920	-0.235	-0.235	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.738	-0.841	6.360	-1.404	-1.404	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.111	-0.067	4.304	-1.498	-1.054	0.000	-0.057	-0.387	0.000
12	B	13	GLN	0	0.005	0.006	2.243	-8.671	-4.781	7.203	-4.190	-6.903	0.003
13	B	14	TYR	0	0.009	0.017	1.980	-8.335	-11.126	8.293	-0.922	-4.579	0.023
14	B	15	TYR	0	-0.041	-0.040	3.818	-1.181	-0.463	0.013	-0.146	-0.583	0.000
15	B	16	GLY	0	0.028	0.006	6.341	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.943	-0.959	10.025	-0.630	-0.630	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.032	-0.008	11.531	-0.085	-0.085	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.020	0.008	14.410	0.099	0.099	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.027	-0.026	13.015	-0.052	-0.052	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.037	0.027	17.549	0.059	0.059	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.131	-0.032	21.096	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.088	0.005	24.562	0.024	0.024	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.021	0.001	20.364	0.001	0.001	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.010	-0.004	17.764	0.014	0.014	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.003	0.007	15.399	-0.052	-0.052	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.060	-0.046	10.998	0.074	0.074	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.860	0.928	8.893	0.255	0.255	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.031	-0.029	7.143	-0.034	-0.034	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.048	0.041	2.370	-1.727	-0.317	3.113	-0.923	-3.601	0.001
30	B	31	PHE	0	0.011	0.003	5.129	-0.605	-0.422	-0.001	-0.008	-0.174	0.000
31	B	32	ASP	-1	-0.705	-0.830	2.069	-28.277	-27.160	8.335	-3.825	-5.627	-0.043
32	B	33	THR	0	-0.028	-0.017	4.761	0.480	0.655	-0.001	-0.009	-0.165	0.000
33	B	34	GLY	0	0.026	0.019	2.766	0.553	1.782	0.469	-0.641	-1.057	0.005
34	B	35	SER	0	-0.100	-0.067	2.615	-0.059	1.458	1.173	-0.838	-1.852	-0.014
35	B	36	SER	0	0.003	-0.017	4.264	-0.074	0.004	0.001	-0.026	-0.053	0.000
36	B	37	ASN	0	0.022	0.004	7.727	0.400	0.400	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.023	0.019	7.632	-0.643	-0.643	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.040	-0.006	3.700	0.214	0.742	0.005	-0.067	-0.465	0.000
39	B	40	VAL	0	0.036	0.024	7.970	-0.249	-0.249	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.023	0.012	9.295	0.146	0.146	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.009	-0.027	11.398	-0.081	-0.081	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.003	-0.029	15.026	0.062	0.062	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.890	0.953	18.223	-0.013	-0.013	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.047	-0.007	10.254	-0.015	-0.015	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.001	-0.005	16.692	-0.037	-0.037	0.000	0.000	0.000	0.000
46	B	47	ARG	1	1.030	1.005	16.780	-0.110	-0.110	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.038	-0.020	16.647	0.015	0.015	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.049	-0.037	11.942	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.007	-0.005	11.824	0.022	0.022	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.058	0.026	8.292	-0.135	-0.135	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.087	-0.040	12.842	-0.099	-0.099	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.107	-0.056	9.809	-0.064	-0.064	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.006	-0.003	6.730	-0.181	-0.181	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.829	0.924	11.816	0.314	0.314	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.019	-0.011	12.888	-0.011	-0.011	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.012	0.002	14.898	-0.069	-0.069	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.795	-0.877	16.516	0.012	0.012	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.032	-0.023	20.127	-0.028	-0.028	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.136	-0.084	21.523	0.005	0.005	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.909	-0.949	22.510	-0.148	-0.148	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.022	-0.021	22.296	-0.028	-0.028	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.053	-0.020	24.354	0.022	0.022	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.099	-0.055	24.081	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.021	-0.013	19.009	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.827	0.901	21.873	0.272	0.272	0.000	0.000	0.000	0.000
66	B	68	HIS	0	-0.013	0.011	20.304	-0.025	-0.025	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.020	-0.017	20.502	-0.015	-0.015	0.000	0.000	0.000	0.000
68	B	70	GLY	0	-0.013	0.004	20.594	0.022	0.022	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.042	-0.041	19.362	0.055	0.055	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.926	-0.954	17.394	0.353	0.353	0.000	0.000	0.000	0.000
71	B	73	LEU	0	0.009	0.002	10.838	-0.054	-0.054	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.067	-0.055	10.641	0.140	0.140	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.011	0.024	6.387	-0.152	-0.152	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.853	0.914	7.376	-1.538	-1.538	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.026	0.016	2.447	-4.879	-1.366	4.190	-1.546	-6.156	-0.007
76	B	78	SER	0	-0.005	-0.028	1.675	-18.905	-23.006	15.564	-6.331	-5.132	0.042
77	B	79	THR	0	-0.016	-0.002	2.045	-15.260	-11.571	7.955	-3.592	-8.052	0.028
78	B	80	GLY	0	0.014	0.005	4.549	-2.445	-2.129	0.000	-0.034	-0.281	0.000
79	B	81	THR	0	-0.082	-0.041	6.207	-0.071	-0.071	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.043	0.032	4.710	0.119	0.262	-0.001	-0.004	-0.139	0.000
81	B	83	SER	0	-0.009	-0.040	7.499	-0.246	-0.246	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.026	0.020	10.927	-0.022	-0.022	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.025	0.007	13.648	0.028	0.028	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.009	0.005	14.863	-0.090	-0.090	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.028	-0.049	16.880	0.080	0.080	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.013	-0.009	17.819	-0.019	-0.019	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.698	-0.832	19.029	-0.273	-0.273	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.041	-0.024	19.719	-0.056	-0.056	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.020	0.009	13.970	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.073	-0.027	17.879	0.007	0.007	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.050	0.008	13.926	-0.064	-0.064	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.066	0.038	16.530	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.019	-0.006	17.728	0.043	0.043	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.018	-0.024	18.245	0.010	0.010	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.031	0.015	20.312	-0.032	-0.032	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.001	0.006	18.286	0.030	0.030	0.000	0.000	0.000	0.000
97	B	99	THR	0	0.000	0.012	19.791	-0.033	-0.033	0.000	0.000	0.000	0.000
98	B	100	GLN	0	0.037	0.025	14.481	0.045	0.045	0.000	0.000	0.000	0.000
99	B	101	MET	0	0.000	0.006	17.384	0.081	0.081	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.039	-0.024	12.597	-0.157	-0.157	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.033	0.011	11.797	0.151	0.151	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.707	-0.805	11.637	-0.209	-0.209	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.030	-0.013	8.478	0.105	0.105	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.009	-0.034	11.804	0.005	0.005	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.804	-0.863	11.191	1.404	1.404	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.051	0.022	6.826	0.120	0.120	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.027	-0.007	7.577	-0.310	-0.310	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.020	-0.007	7.585	0.334	0.334	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.016	0.021	6.104	-0.317	-0.317	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.028	-0.005	2.737	-1.948	-1.313	2.782	-0.813	-2.605	0.005
111	B	113	PHE	0	0.074	0.011	2.995	-5.425	-2.235	0.755	-1.172	-2.773	-0.011
112	B	114	MET	0	-0.016	0.008	4.897	-0.784	-0.662	0.000	-0.006	-0.116	0.000
113	B	115	LEU	0	-0.089	-0.031	2.947	-0.796	-0.028	0.080	-0.130	-0.719	0.000
114	B	116	ALA	0	0.021	0.014	2.941	-4.790	-2.535	0.435	-0.956	-1.734	-0.006
115	B	117	GLU	-1	-0.772	-0.840	4.598	-0.171	-0.014	0.000	-0.020	-0.138	0.000
116	B	118	PHE	0	-0.009	-0.016	2.261	-5.361	-1.675	3.973	-1.500	-6.159	-0.010
117	B	119	ASP	-1	-0.761	-0.862	6.959	0.026	0.026	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.015	-0.011	5.192	0.421	0.421	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.048	-0.016	2.329	-1.644	-0.850	1.217	-0.327	-1.685	-0.003
120	B	122	VAL	0	0.016	-0.001	5.087	0.869	0.954	-0.001	-0.007	-0.077	0.000
121	B	123	GLY	0	-0.003	0.010	6.565	-0.831	-0.831	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.053	-0.032	6.944	1.018	1.018	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.029	0.036	7.331	0.401	0.401	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.048	-0.018	8.237	0.162	0.162	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.026	0.011	10.556	0.000	0.000	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.807	-0.917	13.081	-0.527	-0.527	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.019	-0.012	6.168	0.415	0.415	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.006	0.022	8.930	0.015	0.015	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.001	0.003	9.221	0.252	0.252	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.023	-0.002	11.920	-0.108	-0.108	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.764	0.864	12.525	0.210	0.210	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.022	0.000	13.719	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.010	0.010	13.516	-0.126	-0.126	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.045	0.041	11.113	0.015	0.015	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.026	0.014	12.569	0.152	0.152	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.021	-0.003	13.698	0.138	0.138	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.717	-0.856	14.473	-0.963	-0.963	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.022	-0.017	16.651	0.194	0.194	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.001	0.012	17.105	0.094	0.094	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.010	0.003	17.935	0.054	0.054	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.082	-0.038	21.432	0.073	0.073	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.052	-0.037	23.123	0.046	0.046	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.002	0.014	24.816	-0.029	-0.029	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.049	-0.038	21.716	0.025	0.025	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.036	-0.008	19.602	-0.062	-0.062	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.815	0.907	20.166	0.760	0.760	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.798	-0.885	22.247	-0.463	-0.463	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.834	-0.918	19.467	-0.680	-0.680	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.060	-0.041	17.215	-0.072	-0.072	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.008	0.000	10.869	0.025	0.025	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.017	-0.007	12.229	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.013	0.001	5.352	0.049	0.049	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.028	-0.034	9.412	0.037	0.037	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.061	-0.057	2.439	-0.531	0.861	1.394	-0.874	-1.912	-0.004
155	B	157	ASN	0	0.072	0.052	7.804	-0.025	-0.025	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.732	0.840	8.330	0.906	0.906	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.881	-0.967	10.019	-0.506	-0.506	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.123	-0.039	11.296	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.790	-0.907	14.716	-0.429	-0.429	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.084	-0.048	17.658	0.046	0.046	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.013	-0.001	17.691	-0.017	-0.017	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.067	-0.054	18.386	0.004	0.004	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.005	-0.012	15.485	0.001	0.001	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.015	0.003	13.728	-0.031	-0.031	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.066	0.038	10.032	-0.053	-0.053	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.071	0.016	8.005	-0.070	-0.070	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.072	-0.032	9.090	0.194	0.194	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.015	0.028	7.129	-0.197	-0.197	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.044	-0.015	10.819	0.200	0.200	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.041	0.013	12.921	-0.058	-0.058	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.049	0.009	15.771	0.119	0.119	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.015	-0.017	17.399	0.107	0.107	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.034	-0.013	16.380	-0.153	-0.153	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.762	-0.858	16.069	-0.623	-0.623	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.002	0.007	17.612	-0.025	-0.025	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.076	-0.045	18.416	0.081	0.081	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.019	-0.017	14.186	0.040	0.040	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.040	-0.003	15.040	-0.075	-0.075	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.895	-0.931	17.056	-0.445	-0.445	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.009	0.003	19.529	-0.025	-0.025	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.050	-0.037	21.871	-0.019	-0.019	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.023	0.011	15.157	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.036	0.002	19.073	0.050	0.050	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.021	-0.035	18.131	-0.030	-0.030	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.033	-0.016	17.072	0.085	0.085	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.042	-0.027	18.517	-0.051	-0.051	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.032	0.002	13.264	0.010	0.010	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.025	-0.016	15.707	0.056	0.056	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.767	0.889	10.826	-0.242	-0.242	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.056	0.040	13.927	-0.059	-0.059	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.014	-0.006	11.008	0.108	0.108	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.010	-0.020	6.723	-0.289	-0.289	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.008	-0.010	8.343	0.320	0.320	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.013	-0.005	9.504	-0.072	-0.072	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.028	0.013	11.902	0.020	0.020	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.015	-0.011	14.833	0.143	0.143	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.019	0.008	14.420	-0.148	-0.148	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.795	0.879	18.041	0.058	0.058	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.073	0.030	19.599	0.005	0.005	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.001	0.019	15.732	-0.051	-0.051	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.005	-0.001	19.049	0.075	0.075	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.040	0.025	21.312	-0.054	-0.054	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.025	0.024	22.584	0.021	0.021	0.000	0.000	0.000	0.000
204	B	206	SER	0	0.029	-0.003	23.345	0.006	0.006	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.056	-0.031	25.704	0.030	0.030	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.083	-0.042	22.591	0.002	0.002	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.034	-0.006	22.376	0.012	0.012	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.035	0.009	16.070	0.046	0.046	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.131	-0.029	15.675	0.012	0.012	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.805	-0.902	19.553	0.206	0.206	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.904	-0.944	23.295	0.120	0.120	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.019	-0.037	20.766	-0.053	-0.053	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.029	0.023	13.160	-0.109	-0.109	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.025	0.013	11.292	0.182	0.182	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.020	-0.016	5.388	-0.136	-0.136	0.000	0.000	0.000	0.000
216	B	219	VAL	0	0.012	0.007	8.061	-0.006	-0.006	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.796	-0.912	2.338	-4.618	-5.654	7.962	-2.248	-4.678	-0.031
218	B	221	THR	0	0.011	-0.017	3.745	-1.490	-1.109	0.003	-0.067	-0.316	0.000
219	B	222	GLY	0	0.075	0.057	2.425	-2.838	0.034	4.169	-2.510	-4.531	-0.011
220	B	223	ALA	0	-0.038	0.025	1.763	-33.809	-39.575	28.447	-10.049	-12.632	-0.090
221	B	224	SER	0	-0.012	-0.032	2.212	-5.367	0.055	2.667	-2.020	-6.068	-0.013
222	B	225	TYR	0	-0.029	-0.012	3.321	-0.519	0.841	0.029	-0.172	-1.218	0.000
223	B	226	ILE	0	0.001	0.026	5.889	0.185	0.185	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.011	-0.014	5.658	0.706	0.706	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.085	0.029	7.787	-0.269	-0.269	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.029	0.027	9.444	0.341	0.341	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.015	-0.035	11.476	-0.257	-0.257	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.021	0.016	12.700	-0.134	-0.134	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.036	-0.022	12.991	-0.202	-0.202	0.000	0.000	0.000	0.000
230	B	233	ILE	0	0.000	-0.013	10.102	-0.177	-0.177	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.966	-0.976	13.564	0.508	0.508	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.855	0.925	16.868	-0.340	-0.340	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.024	0.022	12.908	-0.086	-0.086	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.084	-0.021	14.058	-0.100	-0.100	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.870	-0.920	17.929	0.169	0.169	0.000	0.000	0.000	0.000
236	B	239	ALA	0	0.000	-0.008	19.062	-0.048	-0.048	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.022	0.009	15.579	-0.053	-0.053	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.027	0.010	19.378	-0.039	-0.039	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.047	-0.021	16.277	0.029	0.029	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.825	0.882	17.468	-0.063	-0.063	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.873	0.929	11.213	-0.677	-0.677	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.729	0.825	12.908	0.461	0.461	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.001	0.000	13.595	0.086	0.086	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.010	-0.001	9.434	0.136	0.136	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.696	-0.802	9.393	-0.222	-0.222	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.046	0.009	9.137	0.088	0.088	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.041	-0.014	12.239	-0.183	-0.183	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.065	0.046	15.254	0.086	0.086	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.825	0.888	18.715	0.072	0.072	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.079	-0.024	16.299	-0.046	-0.046	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.053	0.014	21.419	-0.018	-0.018	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.793	-0.878	22.011	-0.117	-0.117	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.015	0.022	19.346	-0.009	-0.009	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.050	0.003	19.452	-0.032	-0.032	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.097	-0.052	21.094	0.004	0.004	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.012	0.013	17.476	0.027	0.027	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.026	0.009	20.175	-0.042	-0.042	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.797	-0.932	18.390	-0.553	-0.553	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.062	-0.031	17.387	0.060	0.060	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.032	-0.030	17.399	-0.096	-0.096	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.033	0.013	13.934	0.060	0.060	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.031	-0.010	17.455	-0.059	-0.059	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.025	0.015	14.486	0.065	0.065	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.012	0.000	18.705	-0.026	-0.026	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.033	-0.017	20.807	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.836	0.912	20.513	0.426	0.426	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.806	-0.878	20.337	-0.237	-0.237	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.025	-0.014	15.053	-0.045	-0.045	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.020	-0.017	16.269	-0.015	-0.015	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.011	0.019	11.654	-0.071	-0.071	0.000	0.000	0.000	0.000
271	B	274	THR	0	-0.021	-0.029	15.504	0.086	0.086	0.000	0.000	0.000	0.000
272	B	275	SER	0	-0.018	-0.024	15.264	-0.102	-0.102	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.024	0.015	15.122	-0.075	-0.075	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.737	-0.828	12.083	-0.869	-0.869	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.003	-0.009	10.557	-0.196	-0.196	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.038	0.008	12.179	-0.009	-0.009	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.035	0.034	8.576	-0.038	-0.038	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.008	-0.021	14.537	0.088	0.088	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.716	-0.808	14.322	-0.528	-0.528	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.042	-0.051	17.174	0.101	0.101	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.098	0.027	20.621	-0.030	-0.030	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.022	0.001	23.350	0.033	0.033	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.055	0.013	24.158	-0.011	-0.011	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.882	0.941	26.235	0.071	0.071	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.801	0.891	17.166	0.386	0.386	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.028	0.023	18.039	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.025	0.001	9.859	0.071	0.071	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.012	0.000	11.731	-0.022	-0.022	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.002	0.005	8.478	-0.114	-0.114	0.000	0.000	0.000	0.000
290	B	294	ILE	0	-0.004	-0.015	7.915	-0.189	-0.189	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.007	-0.030	2.618	-4.964	-3.579	1.235	-0.480	-2.139	-0.004
292	B	296	ALA	0	0.006	0.002	6.620	0.053	0.053	0.000	0.000	0.000	0.000
293	B	297	MET	0	0.011	0.012	3.016	-0.993	1.626	0.373	-0.978	-2.014	0.009
294	B	298	ASP	-1	-0.820	-0.874	6.911	1.713	1.713	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.025	-0.003	5.627	0.070	0.070	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.051	0.024	7.595	-0.722	-0.722	0.000	0.000	0.000	0.000
297	B	301	PRO	0	-0.003	0.007	9.088	-0.024	-0.024	0.000	0.000	0.000	0.000
298	B	302	PRO	0	0.005	0.002	9.570	0.189	0.189	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.069	0.023	4.613	-0.507	-0.430	-0.001	-0.003	-0.073	0.000
300	B	304	GLY	0	0.005	0.026	8.048	-0.218	-0.218	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.055	-0.031	9.839	-0.190	-0.190	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.058	-0.063	7.977	-0.362	-0.362	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.076	0.032	9.858	0.455	0.455	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.019	0.006	5.494	0.034	0.034	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.031	-0.023	7.478	0.017	0.017	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.078	0.045	4.786	-0.349	-0.280	-0.001	-0.010	-0.059	0.000
307	B	311	ALA	0	0.005	-0.006	2.287	0.527	0.340	2.102	-0.630	-1.285	0.004
308	B	312	THR	0	-0.064	-0.050	4.019	0.549	0.692	0.005	-0.043	-0.105	0.000
309	B	313	PHE	0	-0.019	-0.011	7.214	0.436	0.436	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.017	-0.019	4.964	0.199	0.199	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.828	0.933	5.435	1.932	1.932	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.810	0.920	8.696	0.886	0.886	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.029	-0.019	10.699	0.201	0.201	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.077	0.036	10.542	-0.231	-0.231	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.019	-0.024	9.673	0.113	0.113	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.771	-0.846	11.683	-0.917	-0.917	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.003	-0.005	8.739	0.015	0.015	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.735	-0.851	14.703	-0.642	-0.642	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.793	0.865	13.537	0.955	0.955	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.836	0.922	17.162	0.556	0.556	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.118	-0.080	20.794	0.110	0.110	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.042	-0.023	17.273	0.010	0.010	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.786	0.889	17.726	0.814	0.814	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.052	0.028	12.566	-0.113	-0.113	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.013	-0.019	14.835	0.168	0.168	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.002	0.014	11.060	-0.109	-0.109	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.013	0.021	14.964	0.125	0.125	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.025	-0.005	14.950	-0.089	-0.089	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.004	-0.009	12.151	0.011	0.011	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.002	0.018	14.212	-0.140	-0.140	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:335:RX6 )