FMO DATABASE

FMODB ID: P37RL

Calculation Name: 3Q5H-A-Xray37

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: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	RX6=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5252842.101425
FMO2-HF: Nuclear repulsion	5121489.975131
FMO2-HF: Total energy	-131352.126294
FMO2-MP2: Total energy	-131731.423438

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.
-397.162	-377.950	131.004	-55.295	-94.921	0.282

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

Summations of interaction energy for fragment #331(A: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.
-397.162	-377.95	131.004	-55.295	-94.921	-0.282

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.721 / q_NPA : 0.864

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	A	2	SER	1	0.773	0.859	17.685	15.262	15.262	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.036	0.013	15.189	-0.254	-0.254	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.012	0.030	11.731	0.790	0.790	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.068	0.027	11.717	-0.822	-0.822	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.071	-0.031	6.239	-0.624	-0.624	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.015	-0.003	8.910	1.197	1.197	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.010	0.000	6.943	-1.858	-1.858	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.030	0.013	6.189	0.928	0.928	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.052	0.011	6.976	-2.053	-2.053	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.832	-0.901	6.207	-21.414	-21.414	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.143	-0.083	4.083	-3.984	-3.571	0.001	-0.061	-0.354	0.000
12	A	13	GLN	0	0.003	-0.013	2.119	-13.427	-9.465	6.734	-3.889	-6.807	0.000
13	A	14	TYR	0	0.004	0.005	2.045	-6.243	-7.335	6.017	-0.788	-4.137	0.020
14	A	15	TYR	0	-0.070	-0.055	3.780	-2.560	-1.915	0.015	-0.125	-0.535	0.000
15	A	16	GLY	0	0.059	0.026	6.341	1.469	1.469	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.974	-0.987	9.915	-15.730	-15.730	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.055	-0.023	11.706	-0.198	-0.198	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.035	0.020	14.503	0.444	0.444	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.027	-0.018	13.068	-0.231	-0.231	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.064	0.034	17.579	0.382	0.382	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.133	-0.039	21.016	0.135	0.135	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.062	-0.009	24.453	0.309	0.309	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.014	-0.001	20.291	-0.198	-0.198	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.004	0.003	17.660	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.011	0.003	16.292	-0.543	-0.543	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.025	-0.022	10.993	0.259	0.259	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.869	0.941	8.842	16.899	16.899	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.009	-0.006	6.891	-0.692	-0.692	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.030	0.025	2.327	-1.683	0.095	2.625	-0.952	-3.450	0.002
30	A	31	PHE	0	0.031	0.009	5.091	-1.548	-1.353	-0.001	-0.009	-0.185	0.000
31	A	32	ASP	-1	-0.722	-0.822	1.852	-137.496	-136.050	13.632	-7.273	-7.805	-0.090
32	A	33	THR	0	0.001	-0.006	4.628	-0.482	-0.221	-0.001	-0.015	-0.244	0.000
33	A	34	GLY	0	0.019	0.015	2.332	9.707	9.410	1.907	-0.495	-1.115	-0.003
34	A	35	SER	0	-0.100	-0.083	2.333	7.222	6.744	3.683	-0.564	-2.641	-0.025
35	A	36	SER	0	0.024	-0.015	3.931	1.879	2.018	0.004	-0.061	-0.082	0.000
36	A	37	ASN	0	0.012	0.012	7.536	1.968	1.968	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.020	0.014	7.814	-2.636	-2.636	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.037	-0.020	3.779	3.015	3.482	0.004	-0.053	-0.418	0.000
39	A	40	VAL	0	0.039	0.024	7.995	-1.352	-1.352	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.029	0.019	9.123	0.724	0.724	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.019	-0.016	11.607	0.659	0.659	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.047	-0.070	15.197	0.019	0.019	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.930	0.960	18.278	12.320	12.320	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.083	-0.029	10.292	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.009	0.015	16.411	0.352	0.352	0.000	0.000	0.000	0.000
46	A	47	ARG	1	1.023	1.001	16.220	10.990	10.990	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.023	-0.024	16.720	-0.113	-0.113	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.047	-0.035	12.281	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.001	-0.012	12.675	-0.661	-0.661	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.074	0.040	8.408	0.133	0.133	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.114	-0.043	13.043	0.752	0.752	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.060	-0.042	11.421	0.736	0.736	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.020	-0.007	6.119	0.631	0.631	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.847	0.933	11.237	15.604	15.604	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.024	-0.012	12.749	-0.730	-0.730	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.003	0.002	14.981	0.132	0.132	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.813	-0.870	16.593	-11.545	-11.545	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.007	-0.011	20.109	0.022	0.022	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.077	-0.061	21.610	0.241	0.241	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.933	-0.942	22.992	-10.093	-10.093	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.054	-0.041	22.324	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.025	-0.008	24.379	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.055	-0.056	23.509	0.319	0.319	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.057	-0.018	19.327	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.887	0.939	22.596	12.596	12.596	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.014	-0.007	21.230	-0.352	-0.352	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.814	0.870	20.568	12.741	12.741	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.057	0.047	20.989	0.321	0.321	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.044	0.000	19.519	0.391	0.391	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.840	-0.892	15.379	-16.286	-16.286	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.001	-0.006	11.016	-0.400	-0.400	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.015	-0.034	11.320	0.076	0.076	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.044	-0.008	6.825	-0.502	-0.502	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.935	0.955	6.963	18.910	18.910	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.034	0.012	2.465	-5.046	-1.800	2.288	-1.217	-4.317	-0.011
76	A	78	SER	0	-0.008	-0.031	1.599	-14.301	-22.371	20.846	-7.847	-4.929	0.044
77	A	79	THR	0	-0.002	0.005	1.999	-11.233	-8.577	8.983	-3.718	-7.922	0.027
78	A	80	GLY	0	0.036	0.010	4.470	0.928	1.205	0.000	-0.035	-0.242	0.000
79	A	81	THR	0	-0.094	-0.058	7.142	-0.654	-0.654	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.043	0.047	5.600	0.895	0.895	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.012	-0.022	7.951	-0.418	-0.418	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.054	0.033	11.464	0.197	0.197	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.041	-0.011	14.189	0.385	0.385	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.014	-0.001	14.898	-0.654	-0.654	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.047	-0.040	16.883	1.192	1.192	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.010	-0.009	17.652	-0.311	-0.311	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.704	-0.813	19.138	-11.960	-11.960	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.048	-0.022	19.698	-0.526	-0.526	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.010	0.004	14.273	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.030	-0.013	17.875	0.398	0.398	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.029	0.010	14.583	-0.507	-0.507	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.050	0.023	17.326	-0.196	-0.196	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.025	-0.001	19.460	0.297	0.297	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.014	-0.014	18.705	0.116	0.116	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.001	0.013	20.689	-0.257	-0.257	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.014	-0.008	17.760	0.332	0.332	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.009	0.009	19.688	-0.312	-0.312	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.015	0.017	14.057	0.601	0.601	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.028	-0.008	16.404	0.673	0.673	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.032	-0.019	12.516	-1.440	-1.440	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.037	0.012	11.705	1.108	1.108	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.710	-0.820	11.828	-14.339	-14.339	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.036	-0.016	8.486	0.490	0.490	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.017	-0.021	11.842	0.529	0.529	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.900	-0.917	12.111	-14.051	-14.051	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.031	0.003	6.609	-0.810	-0.810	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.019	0.000	7.053	0.826	0.826	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.038	0.010	7.098	-0.637	-0.637	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.018	0.023	6.883	-0.567	-0.567	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.004	-0.017	3.261	-0.567	0.418	0.194	-0.256	-0.922	0.002
111	A	113	PHE	0	0.053	-0.003	3.207	-5.976	-2.631	1.455	-1.341	-3.459	-0.011
112	A	114	MET	0	0.000	0.011	4.396	-1.019	-0.869	0.000	0.035	-0.186	0.000
113	A	115	LEU	0	-0.070	-0.025	2.526	-0.463	0.697	0.520	-0.317	-1.363	-0.002
114	A	116	ALA	0	-0.035	0.006	3.003	-3.483	-1.944	0.214	-0.472	-1.281	0.000
115	A	117	GLU	-1	-0.783	-0.851	4.425	-15.918	-15.749	0.002	-0.028	-0.143	0.000
116	A	118	PHE	0	-0.013	-0.020	2.359	-4.285	-0.868	1.773	-0.975	-4.214	-0.005
117	A	119	ASP	-1	-0.805	-0.893	7.292	-17.879	-17.879	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.036	0.000	5.815	0.400	0.400	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.061	-0.020	2.303	-3.355	-3.148	2.303	-0.477	-2.033	-0.003
120	A	122	VAL	0	0.004	-0.001	5.072	3.596	3.690	-0.001	-0.008	-0.085	0.000
121	A	123	GLY	0	-0.004	0.004	6.786	-3.227	-3.227	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.022	-0.016	7.066	5.802	5.802	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.018	0.023	7.112	1.871	1.871	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.029	0.007	7.968	2.946	2.946	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.010	0.013	10.238	-1.841	-1.841	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.842	-0.913	12.291	-18.938	-18.938	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.027	-0.006	5.258	0.276	0.276	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.036	0.008	8.707	-1.652	-1.652	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.001	-0.001	9.220	2.485	2.485	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.035	0.000	11.820	0.461	0.461	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.787	0.882	14.119	19.204	19.204	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.020	-0.004	13.611	0.690	0.690	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.006	0.002	13.334	-1.442	-1.442	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.048	0.045	11.008	0.423	0.423	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.035	0.020	12.507	1.581	1.581	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.032	0.008	13.593	1.363	1.363	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.708	-0.829	13.802	-20.557	-20.557	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.007	-0.005	16.552	1.984	1.984	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.022	-0.008	16.840	0.998	0.998	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.023	-0.001	17.448	0.708	0.708	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.049	-0.038	20.296	0.916	0.916	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.053	-0.029	22.610	0.366	0.366	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.010	0.003	24.314	0.459	0.459	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.047	-0.021	22.790	0.311	0.311	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.020	-0.008	19.392	0.028	0.028	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.892	0.946	23.944	11.372	11.372	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.786	-0.885	22.931	-12.071	-12.071	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.818	-0.890	19.118	-15.118	-15.118	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.013	-0.021	17.548	-0.899	-0.899	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.000	-0.007	10.722	0.585	0.585	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.015	0.004	12.533	-0.379	-0.379	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.001	-0.007	5.760	-0.154	-0.154	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.056	-0.046	9.258	0.186	0.186	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.036	-0.040	2.585	-0.434	0.939	0.926	-0.646	-1.653	-0.005
155	A	157	ASN	0	0.050	0.046	7.461	0.496	0.496	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.838	0.894	8.445	15.835	15.835	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.875	-0.943	9.370	-17.247	-17.247	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.069	-0.062	11.012	0.747	0.747	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.877	-0.926	14.695	-12.216	-12.216	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.071	-0.022	17.659	0.112	0.112	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.044	-0.019	18.259	-0.355	-0.355	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.031	-0.035	18.403	0.344	0.344	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.026	0.024	14.503	-0.436	-0.436	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.004	0.012	12.433	0.213	0.213	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.067	0.031	10.383	-0.294	-0.294	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.042	-0.005	7.989	-1.302	-1.302	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.065	-0.036	9.070	1.365	1.365	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.011	0.028	8.946	-1.096	-1.096	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.037	-0.012	10.693	1.434	1.434	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.008	-0.013	13.509	-0.762	-0.762	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.035	0.001	16.465	1.011	1.011	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.033	-0.013	17.958	0.927	0.927	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.022	-0.034	16.445	-1.468	-1.468	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.779	-0.874	15.962	-13.297	-13.297	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.005	0.008	17.520	-0.272	-0.272	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.075	-0.041	18.401	0.906	0.906	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.027	-0.023	14.266	0.406	0.406	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.040	-0.006	15.120	-0.800	-0.800	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.902	-0.934	17.184	-11.432	-11.432	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.016	0.007	19.622	-0.400	-0.400	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.051	-0.041	21.927	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.020	0.010	15.497	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.036	0.016	19.409	0.654	0.654	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.063	-0.069	18.796	-0.460	-0.460	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.026	-0.004	16.986	0.804	0.804	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.033	-0.029	17.407	-0.363	-0.363	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.048	-0.011	12.865	-0.250	-0.250	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.057	-0.021	13.893	1.270	1.270	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.802	0.891	10.967	25.277	25.277	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.040	0.012	14.157	-1.358	-1.358	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.012	-0.028	12.515	-0.165	-0.165	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.032	-0.024	7.646	-2.325	-2.325	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.000	-0.006	7.851	3.667	3.667	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.032	0.016	9.348	-0.800	-0.800	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.023	0.009	11.112	2.156	2.156	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.022	0.001	14.204	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.020	-0.006	14.247	-0.166	-0.166	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.843	0.917	17.891	12.708	12.708	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.056	0.022	20.109	0.707	0.707	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.012	-0.017	16.432	-0.752	-0.752	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.013	-0.031	19.874	0.375	0.375	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.040	0.015	19.369	-0.658	-0.658	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.030	0.025	22.040	0.576	0.576	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.084	-0.048	24.541	0.249	0.249	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.004	0.001	25.889	0.211	0.211	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.014	-0.008	23.078	-0.247	-0.247	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.011	0.017	21.965	0.413	0.413	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.032	-0.012	17.421	0.014	0.014	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.136	-0.041	16.586	-0.397	-0.397	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.817	-0.915	19.515	-13.294	-13.294	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.832	-0.928	23.224	-11.268	-11.268	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.021	0.004	21.247	0.218	0.218	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.008	0.001	13.644	0.147	0.147	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.037	0.019	11.154	-0.660	-0.660	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.001	0.003	4.308	1.165	1.329	-0.001	-0.012	-0.152	0.000
216	A	219	VAL	0	0.017	0.009	7.519	-1.995	-1.995	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.764	-0.879	1.816	-136.760	-138.291	16.822	-8.175	-7.117	-0.112
218	A	221	THR	0	0.037	-0.003	4.092	-2.821	-2.431	0.000	-0.041	-0.349	0.000
219	A	222	GLY	0	0.078	0.065	2.346	6.478	9.780	3.606	-2.599	-4.309	-0.005
220	A	223	ALA	0	-0.053	0.009	1.750	-38.831	-46.929	31.071	-9.780	-13.193	-0.097
221	A	224	SER	0	-0.001	-0.018	2.178	0.528	5.434	2.442	-1.834	-5.514	-0.012
222	A	225	TYR	0	-0.031	-0.016	3.792	3.416	4.256	0.007	0.008	-0.856	0.000
223	A	226	ILE	0	-0.009	0.020	6.288	-3.025	-3.025	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.024	-0.012	5.982	0.624	0.624	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.088	0.014	8.091	-0.141	-0.141	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.031	0.014	10.729	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.033	-0.017	12.669	0.535	0.535	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.052	-0.023	14.193	0.271	0.271	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.024	-0.016	14.951	0.949	0.949	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.004	-0.001	11.245	0.465	0.465	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.762	-0.854	14.459	-15.281	-15.281	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.858	0.937	16.960	13.726	13.726	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.001	0.007	14.169	0.347	0.347	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.016	-0.007	11.947	0.529	0.529	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.966	-0.974	17.052	-11.139	-11.139	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.022	-0.014	20.474	0.445	0.445	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.018	-0.001	16.102	0.132	0.132	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.007	0.008	20.120	0.173	0.173	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.005	0.009	16.631	0.324	0.324	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.797	0.884	17.857	12.426	12.426	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.852	0.928	12.560	15.554	15.554	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.786	0.855	11.670	17.530	17.530	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.032	-0.014	9.392	-0.222	-0.222	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.023	0.007	5.666	-0.309	-0.309	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.730	-0.824	7.102	-20.460	-20.460	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.012	-0.022	9.328	1.178	1.178	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.023	-0.006	12.798	-0.436	-0.436	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.051	0.041	15.696	0.523	0.523	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.835	0.911	19.084	10.757	10.757	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.069	-0.001	15.794	-0.234	-0.234	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.005	-0.014	21.162	-0.084	-0.084	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.792	-0.891	22.315	-11.032	-11.032	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.019	0.026	19.558	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.029	0.000	19.552	-0.308	-0.308	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.094	-0.052	20.863	0.167	0.167	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.014	0.011	18.006	0.237	0.237	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.015	0.012	20.871	-0.121	-0.121	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.800	-0.917	19.109	-14.351	-14.351	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.037	-0.010	15.937	0.311	0.311	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.031	-0.016	17.092	-0.740	-0.740	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.023	0.009	14.230	-0.168	-0.168	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.053	-0.034	17.433	0.205	0.205	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.005	0.007	14.347	0.053	0.053	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.029	0.001	18.386	0.596	0.596	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.017	-0.010	20.304	0.539	0.539	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.854	0.921	20.764	13.968	13.968	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.766	-0.838	20.586	-13.728	-13.728	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.034	-0.031	15.339	0.063	0.063	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.003	-0.010	16.341	-0.709	-0.709	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.061	-0.015	11.421	-0.176	-0.176	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.040	-0.001	15.514	0.496	0.496	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.007	-0.009	15.489	-0.988	-0.988	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.006	-0.011	15.317	-0.617	-0.617	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.745	-0.843	12.027	-16.878	-16.878	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.032	-0.039	10.693	-1.780	-1.780	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.029	0.003	12.183	-0.571	-0.571	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.030	0.017	7.648	0.117	0.117	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.028	-0.037	13.295	0.426	0.426	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.755	-0.837	14.885	-12.685	-12.685	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.019	-0.041	16.617	0.796	0.796	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.061	0.021	19.452	-0.253	-0.253	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.005	0.006	22.923	0.442	0.442	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.092	0.048	23.553	-0.312	-0.312	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.895	0.928	25.347	8.941	8.941	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.793	0.885	18.548	12.222	12.222	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.010	-0.010	17.663	0.385	0.385	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.012	-0.006	9.794	0.719	0.719	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.001	0.004	12.521	0.046	0.046	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.005	0.013	8.496	-1.102	-1.102	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.005	-0.007	8.789	-1.900	-1.900	0.000	0.000	0.000	0.000
291	A	295	HIS	0	0.004	-0.001	4.110	0.125	0.473	0.002	-0.033	-0.317	0.000
292	A	296	ALA	0	0.019	0.007	8.209	-0.271	-0.271	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.033	-0.028	3.195	-1.418	0.003	0.094	-0.506	-1.009	0.004
294	A	298	ASP	-1	-0.813	-0.873	7.871	-19.988	-19.988	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.015	0.011	5.332	0.385	0.385	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.056	0.021	7.859	1.058	1.058	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.013	0.001	8.818	-2.341	-2.341	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.012	-0.004	9.158	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.050	0.011	4.735	0.787	0.840	-0.001	-0.001	-0.051	0.000
300	A	304	GLY	0	0.017	0.034	8.071	0.671	0.671	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.060	-0.056	9.785	1.238	1.238	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.087	-0.059	7.775	1.188	1.188	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.087	0.051	10.018	-0.228	-0.228	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.037	-0.008	5.624	-2.068	-2.068	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.007	-0.009	7.573	2.854	2.854	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.067	0.037	4.707	-1.319	-1.273	-0.001	-0.011	-0.033	0.000
307	A	311	ALA	0	0.015	0.003	2.090	4.847	4.056	2.825	-0.690	-1.344	0.000
308	A	312	THR	0	-0.064	-0.054	3.715	2.828	3.003	0.015	-0.034	-0.155	0.000
309	A	313	PHE	0	-0.012	-0.007	7.002	2.493	2.493	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.037	-0.034	5.034	1.754	1.754	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.871	0.969	5.218	26.543	26.543	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.793	0.905	8.624	16.990	16.990	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.020	-0.007	10.734	1.582	1.582	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.061	0.032	10.608	-1.617	-1.617	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.006	-0.019	9.845	0.245	0.245	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.832	-0.863	11.845	-16.643	-16.643	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.001	-0.003	8.936	-0.493	-0.493	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.735	-0.844	14.351	-15.006	-15.006	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.813	0.865	13.565	21.242	21.242	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.767	0.879	17.266	13.781	13.781	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.080	-0.076	20.786	0.961	0.961	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.035	0.001	17.352	-0.667	-0.667	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.852	0.930	17.106	15.450	15.450	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.052	0.026	11.232	-0.969	-0.969	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.022	-0.011	15.427	1.396	1.396	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.012	0.005	11.219	-1.111	-1.111	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.003	0.013	15.142	1.134	1.134	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.007	-0.004	15.039	-0.926	-0.926	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.005	-0.007	12.197	0.276	0.276	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.014	0.016	14.203	-2.290	-2.290	0.000	0.000	0.000	0.000

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