FMO DATABASE

FMODB ID: P371L

Calculation Name: 3Q4B-A-Xray37

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: 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	RX5=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5249141.36087
FMO2-HF: Nuclear repulsion	5117789.15459
FMO2-HF: Total energy	-131352.20628
FMO2-MP2: Total energy	-131731.549408

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.
-401.027	-385.140	144.952	-60.129	-100.709	0.287

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

Summations of interaction energy for fragment #331(A: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.
-401.027	-385.14	144.952	-60.129	-100.709	-0.287

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.714 / q_NPA : 0.846

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	0.831	0.902	18.831	14.945	14.945	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.092	0.053	15.613	-0.441	-0.441	0.000	0.000	0.000	0.000
3	A	4	VAL	0	-0.030	-0.002	12.029	0.616	0.616	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.032	0.015	12.102	-0.706	-0.706	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.056	-0.025	6.482	-0.768	-0.768	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.012	-0.007	8.931	1.258	1.258	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.032	0.008	6.918	-1.736	-1.736	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.065	0.022	5.956	0.759	0.759	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.017	0.000	7.014	-1.433	-1.433	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.801	-0.893	6.263	-20.643	-20.643	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.130	-0.073	4.000	-3.498	-3.060	0.001	-0.069	-0.372	0.000
12	A	13	GLN	0	-0.010	-0.012	2.193	-12.516	-8.247	6.312	-3.683	-6.898	0.000
13	A	14	TYR	0	0.017	0.016	2.016	-6.970	-7.792	5.588	-0.908	-3.858	0.022
14	A	15	TYR	0	-0.067	-0.053	3.786	-3.064	-2.413	0.016	-0.128	-0.540	0.000
15	A	16	GLY	0	0.065	0.025	6.408	1.699	1.699	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.976	-0.980	10.123	-16.233	-16.233	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.053	-0.017	11.851	-0.301	-0.301	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.028	0.016	14.382	0.414	0.414	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.031	-0.021	13.407	-0.206	-0.206	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.036	0.019	17.822	0.377	0.377	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.085	-0.023	21.361	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.014	-0.021	24.830	0.363	0.363	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.014	0.013	20.561	-0.200	-0.200	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.016	-0.008	18.241	-0.174	-0.174	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.019	0.020	15.439	-0.445	-0.445	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.029	-0.034	11.196	0.209	0.209	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.855	0.926	8.840	17.148	17.148	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.008	-0.004	6.951	-1.006	-1.006	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.021	0.008	2.375	-1.783	0.130	1.978	-0.823	-3.068	0.001
30	A	31	PHE	0	0.023	0.011	5.358	-1.996	-1.828	-0.001	-0.007	-0.160	0.000
31	A	32	ASP	-1	-0.721	-0.816	1.805	-140.527	-148.878	25.408	-9.430	-7.627	-0.098
32	A	33	THR	0	-0.005	-0.001	4.486	0.079	0.328	-0.001	-0.020	-0.229	0.000
33	A	34	GLY	0	-0.005	0.003	2.071	9.620	8.976	2.744	-0.957	-1.143	-0.007
34	A	35	SER	0	-0.074	-0.066	2.436	6.755	6.911	2.379	-0.004	-2.531	-0.020
35	A	36	SER	0	0.040	0.007	4.323	2.320	2.415	0.001	-0.030	-0.065	0.000
36	A	37	ASN	0	-0.011	-0.007	7.842	2.382	2.382	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.034	0.020	7.766	-3.187	-3.187	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.042	-0.025	3.444	2.988	3.451	0.008	-0.052	-0.418	0.000
39	A	40	VAL	0	0.045	0.031	8.511	-1.491	-1.491	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.018	0.005	9.614	0.727	0.727	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.024	-0.029	11.840	0.729	0.729	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.001	-0.005	15.359	0.265	0.265	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.869	0.936	18.334	12.579	12.579	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.088	-0.029	10.021	-0.330	-0.330	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.018	0.007	16.403	0.391	0.391	0.000	0.000	0.000	0.000
46	A	47	ARG	1	1.029	1.002	16.206	11.411	11.411	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.016	-0.021	16.493	-0.170	-0.170	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.040	-0.036	12.464	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.004	-0.008	12.409	-0.616	-0.616	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.065	0.030	8.104	0.290	0.290	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.104	-0.044	12.606	0.724	0.724	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.053	-0.040	10.681	0.723	0.723	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.025	0.021	6.148	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.826	0.927	11.420	16.305	16.305	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.010	-0.010	13.344	-0.804	-0.804	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.013	0.013	15.486	0.121	0.121	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.812	-0.915	17.249	-11.936	-11.936	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.004	-0.003	20.359	0.100	0.100	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.064	-0.040	22.402	0.417	0.417	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.949	-0.957	23.341	-10.593	-10.593	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.059	-0.057	22.740	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.039	-0.019	24.858	0.131	0.131	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.065	-0.055	23.622	0.317	0.317	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.043	-0.013	19.550	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.870	0.925	22.723	12.738	12.738	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.067	0.050	20.206	-0.231	-0.231	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.819	0.886	20.066	14.399	14.399	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.017	0.023	22.168	0.039	0.039	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.054	-0.041	19.175	0.063	0.063	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.832	-0.880	15.703	-16.874	-16.874	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.022	0.000	11.219	-0.432	-0.432	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.012	-0.013	11.472	0.101	0.101	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.048	-0.014	6.851	-0.578	-0.578	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.931	0.953	7.135	19.765	19.765	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.019	0.012	2.356	-5.806	-3.509	4.827	-1.515	-5.609	-0.006
76	A	78	SER	0	-0.004	-0.031	1.636	-16.068	-21.391	19.339	-8.316	-5.700	0.040
77	A	79	THR	0	-0.008	-0.001	1.984	-11.460	-8.480	10.240	-4.248	-8.972	0.027
78	A	80	GLY	0	0.052	0.020	4.177	1.577	1.912	0.002	-0.050	-0.286	0.000
79	A	81	THR	0	-0.099	-0.062	7.030	-0.861	-0.861	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.019	0.038	6.014	1.221	1.221	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.018	-0.020	8.460	-1.237	-1.237	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.042	0.026	11.822	0.312	0.312	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.028	-0.004	14.591	0.510	0.510	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.046	-0.016	14.701	-0.659	-0.659	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.061	-0.055	16.773	1.142	1.142	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.007	-0.014	17.939	-0.347	-0.347	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.687	-0.788	19.516	-12.179	-12.179	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.014	-0.016	20.181	-0.482	-0.482	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.008	-0.007	14.533	-0.445	-0.445	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.038	-0.011	17.998	0.058	0.058	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.041	0.012	14.506	-0.775	-0.775	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.053	0.031	16.835	0.127	0.127	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.039	-0.023	18.787	0.393	0.393	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.008	-0.013	19.499	0.306	0.306	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	0.016	20.364	-0.310	-0.310	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.015	0.028	17.781	0.289	0.289	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.004	-0.007	21.070	0.225	0.225	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.022	0.020	14.556	0.631	0.631	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.010	0.006	16.996	0.613	0.613	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.039	-0.023	13.000	-1.420	-1.420	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.043	0.011	11.659	1.154	1.154	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.709	-0.805	11.878	-14.836	-14.836	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.025	-0.010	8.402	0.425	0.425	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.010	-0.016	11.818	0.535	0.535	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.892	-0.920	13.059	-13.625	-13.625	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.019	0.005	6.345	-0.920	-0.920	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.021	0.008	7.518	1.026	1.026	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.037	0.001	7.682	-0.641	-0.641	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.011	0.017	6.674	-0.722	-0.722	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.010	-0.011	3.242	-0.890	0.377	0.323	-0.365	-1.224	0.004
111	A	113	PHE	0	0.067	0.007	2.956	-6.638	-3.055	1.500	-1.464	-3.619	-0.013
112	A	114	MET	0	-0.006	0.000	4.240	-1.003	-0.895	0.001	0.122	-0.231	0.000
113	A	115	LEU	0	-0.074	-0.025	2.473	-0.181	1.011	0.725	-0.391	-1.526	-0.001
114	A	116	ALA	0	-0.014	0.015	2.966	-4.583	-2.491	0.338	-0.760	-1.669	-0.004
115	A	117	GLU	-1	-0.811	-0.861	4.088	-16.091	-15.872	0.008	-0.041	-0.186	0.000
116	A	118	PHE	0	-0.012	-0.022	2.278	-5.431	-1.308	2.343	-1.268	-5.197	-0.008
117	A	119	ASP	-1	-0.810	-0.903	6.942	-18.767	-18.767	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.029	0.001	6.273	0.507	0.507	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.057	-0.012	2.606	-4.329	-3.072	0.660	-0.321	-1.596	-0.003
120	A	122	VAL	0	0.011	-0.003	5.246	4.043	4.140	-0.001	-0.005	-0.092	0.000
121	A	123	GLY	0	-0.001	0.004	6.344	-3.090	-3.090	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.032	-0.019	6.851	5.805	5.805	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.001	0.019	7.715	1.464	1.464	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.015	-0.006	8.451	3.332	3.332	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.033	0.018	10.895	-1.281	-1.281	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.825	-0.911	13.284	-20.124	-20.124	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.047	-0.057	6.714	0.388	0.388	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.026	0.018	10.086	-1.082	-1.082	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.019	0.007	9.211	2.553	2.553	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.029	0.002	12.028	0.286	0.286	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.783	0.903	13.166	20.540	20.540	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.005	0.007	13.565	0.890	0.890	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.026	0.012	14.026	-1.347	-1.347	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.031	0.034	11.357	0.274	0.274	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.033	0.018	12.354	1.440	1.440	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.039	0.014	13.262	1.323	1.323	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.733	-0.856	14.117	-20.266	-20.266	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.013	-0.021	16.900	2.015	2.015	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.003	0.000	16.744	0.916	0.916	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.010	-0.003	17.296	0.752	0.752	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.095	-0.052	20.782	0.929	0.929	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.070	-0.047	22.747	0.279	0.279	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.002	0.008	23.889	0.483	0.483	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.070	-0.023	22.536	0.336	0.336	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.032	-0.015	18.883	-0.440	-0.440	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.861	0.926	22.957	12.385	12.385	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.780	-0.864	22.458	-12.141	-12.141	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.779	-0.859	18.827	-15.106	-15.106	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.014	-0.018	17.734	-1.066	-1.066	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.003	-0.010	10.541	0.394	0.394	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.011	0.006	12.466	-0.358	-0.358	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.001	-0.003	5.793	-0.193	-0.193	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.004	-0.010	9.542	0.222	0.222	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.036	-0.044	2.706	-0.134	1.160	0.622	-0.541	-1.374	-0.004
155	A	157	ASN	0	0.038	0.040	7.487	0.563	0.563	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.835	0.895	8.570	15.662	15.662	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.857	-0.940	9.774	-16.924	-16.924	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.052	-0.036	11.297	0.923	0.923	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.955	-0.962	14.998	-12.013	-12.013	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.065	-0.037	17.787	0.739	0.739	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.040	0.015	18.416	-0.361	-0.361	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.057	-0.042	18.715	0.138	0.138	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.021	-0.001	15.273	0.059	0.059	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.007	0.019	12.499	-0.439	-0.439	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.063	0.026	10.260	-0.319	-0.319	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.037	-0.005	8.315	-1.139	-1.139	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.051	-0.034	9.398	1.341	1.341	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.013	0.031	7.839	-1.083	-1.083	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.025	-0.016	11.196	1.548	1.548	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.004	-0.005	14.092	-1.007	-1.007	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.022	-0.010	16.814	0.978	0.978	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.054	-0.029	18.281	0.942	0.942	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.029	-0.041	16.573	-1.436	-1.436	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.795	-0.880	16.272	-13.109	-13.109	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.006	0.007	17.169	-0.344	-0.344	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.064	-0.028	18.401	0.782	0.782	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.053	-0.049	14.304	0.373	0.373	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.031	-0.010	15.133	-0.871	-0.871	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.857	-0.905	17.288	-10.985	-10.985	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.014	0.008	19.638	-0.392	-0.392	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.041	-0.032	21.407	-0.254	-0.254	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.003	0.001	15.620	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.014	0.013	19.306	1.186	1.186	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.035	-0.035	18.771	-0.671	-0.671	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.020	-0.003	16.814	0.685	0.685	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.030	-0.022	17.729	-0.344	-0.344	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.040	-0.008	12.650	-0.226	-0.226	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.054	-0.013	14.001	1.152	1.152	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.813	0.906	11.083	24.237	24.237	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.032	0.010	13.586	-1.754	-1.754	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.000	-0.011	12.212	0.284	0.284	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.016	-0.019	6.913	-2.922	-2.922	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.016	0.004	7.738	3.601	3.601	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.027	0.020	9.465	-1.117	-1.117	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.032	0.009	11.050	2.036	2.036	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.002	-0.007	14.489	-0.111	-0.111	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.006	0.000	13.831	-0.329	-0.329	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.801	0.887	17.829	12.443	12.443	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.058	0.040	20.054	0.675	0.675	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.042	-0.041	16.380	-0.749	-0.749	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.005	-0.022	19.785	0.347	0.347	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.020	0.011	19.839	-0.675	-0.675	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.012	0.011	22.064	0.628	0.628	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.041	-0.017	24.051	-0.215	-0.215	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.031	-0.014	25.558	0.316	0.316	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.022	-0.002	23.303	-0.417	-0.417	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.008	0.002	22.457	0.435	0.435	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.015	-0.004	17.801	0.013	0.013	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.100	-0.023	16.522	-0.394	-0.394	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.830	-0.914	19.627	-12.864	-12.864	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.804	-0.909	23.208	-11.464	-11.464	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.028	-0.013	21.240	0.170	0.170	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.016	-0.004	13.876	0.174	0.174	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.044	0.023	11.435	-0.593	-0.593	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.006	-0.004	4.081	0.958	1.125	0.000	-0.011	-0.156	0.000
216	A	219	VAL	0	0.018	0.008	7.793	-1.809	-1.809	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.781	-0.890	1.838	-136.161	-135.134	14.252	-8.066	-7.213	-0.103
218	A	221	THR	0	0.038	0.004	4.030	-2.853	-2.473	0.000	-0.043	-0.338	0.000
219	A	222	GLY	0	0.083	0.064	2.443	6.277	9.863	3.293	-2.519	-4.360	-0.006
220	A	223	ALA	0	-0.047	0.024	1.764	-39.523	-48.166	34.025	-11.528	-13.853	-0.096
221	A	224	SER	0	0.007	-0.010	2.293	-0.017	3.828	4.261	-1.557	-6.549	-0.017
222	A	225	TYR	0	-0.041	-0.025	3.393	4.524	4.851	0.008	0.418	-0.752	0.000
223	A	226	ILE	0	-0.013	0.016	6.315	-2.916	-2.916	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.005	-0.003	6.023	1.400	1.400	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.067	0.000	8.130	-0.358	-0.358	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.068	0.029	11.016	0.223	0.223	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.001	-0.035	12.499	0.426	0.426	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.029	0.018	13.701	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.048	-0.031	15.710	0.907	0.907	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.023	-0.001	11.496	0.119	0.119	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.954	-0.982	14.682	-13.460	-13.460	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.909	0.960	17.195	13.132	13.132	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.017	0.005	13.975	0.282	0.282	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.034	-0.025	12.455	0.424	0.424	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.938	-0.966	17.586	-11.003	-11.003	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.022	-0.012	20.663	0.408	0.408	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.013	-0.003	16.814	0.103	0.103	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.012	0.012	20.720	0.173	0.173	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.043	-0.014	16.870	0.220	0.220	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.783	0.865	17.794	12.255	12.255	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.849	0.917	10.947	15.895	15.895	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.821	0.917	11.710	17.274	17.274	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.015	0.011	11.742	-0.326	-0.326	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.022	0.003	7.694	-0.172	-0.172	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.758	-0.847	8.818	-18.290	-18.290	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.080	0.030	9.709	1.065	1.065	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.014	-0.003	12.425	-0.398	-0.398	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.046	0.034	15.389	0.535	0.535	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.834	0.898	18.781	10.295	10.295	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.025	0.033	16.500	-0.403	-0.403	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.025	-0.005	21.985	0.044	0.044	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.800	-0.858	22.677	-10.947	-10.947	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.052	0.025	19.866	0.014	0.014	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.023	0.001	19.910	-0.289	-0.289	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.053	-0.023	21.425	0.107	0.107	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.029	0.005	18.535	0.268	0.268	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.003	0.007	20.924	-0.117	-0.117	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.810	-0.927	18.825	-14.009	-14.009	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.039	-0.005	15.426	0.307	0.307	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.006	-0.020	16.706	-0.761	-0.761	0.000	0.000	0.000	0.000
261	A	264	PHE	0	-0.003	-0.007	13.777	-0.238	-0.238	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.014	-0.004	17.166	0.117	0.117	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.029	-0.002	14.019	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.010	-0.007	18.299	0.526	0.526	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.010	-0.004	20.431	0.499	0.499	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.848	0.917	20.738	13.538	13.538	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.761	-0.841	19.948	-13.533	-13.533	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.050	-0.017	15.046	0.092	0.092	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.012	-0.001	16.193	-0.595	-0.595	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.065	-0.015	11.327	-0.104	-0.104	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.040	-0.001	15.328	0.397	0.397	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.015	-0.004	15.614	-0.918	-0.918	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.010	-0.011	15.557	-0.536	-0.536	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.750	-0.841	12.151	-16.522	-16.522	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.039	-0.038	10.773	-1.645	-1.645	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.025	0.000	12.252	-0.448	-0.448	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.018	0.013	7.831	0.263	0.263	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.035	-0.057	13.895	0.350	0.350	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.776	-0.882	16.587	-12.791	-12.791	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.007	-0.007	18.506	0.641	0.641	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.052	0.021	21.837	-0.332	-0.332	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.006	0.011	23.595	0.427	0.427	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.024	0.003	24.448	-0.297	-0.297	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.906	0.938	25.510	8.753	8.753	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.849	0.911	18.309	12.356	12.356	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.003	0.001	17.842	0.180	0.180	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.012	-0.010	10.014	0.480	0.480	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.003	0.007	12.618	0.194	0.194	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.003	0.012	8.496	-0.984	-0.984	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.004	-0.008	8.963	-1.783	-1.783	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.041	-0.029	3.796	-1.660	-1.290	0.004	-0.062	-0.312	0.000
292	A	296	ALA	0	0.036	0.023	8.526	-0.323	-0.323	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.046	-0.038	3.006	-2.581	-1.039	0.169	-0.566	-1.145	0.005
294	A	298	ASP	-1	-0.816	-0.869	8.118	-18.697	-18.697	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.019	0.009	5.576	0.019	0.019	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.048	0.019	8.304	1.068	1.068	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.015	0.001	9.262	-2.103	-2.103	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.007	0.000	8.483	0.325	0.325	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.047	0.011	4.493	2.776	2.834	-0.001	-0.004	-0.054	0.000
300	A	304	GLY	0	0.015	0.023	7.950	1.099	1.099	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.053	-0.055	10.459	1.039	1.039	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.094	-0.057	8.279	0.975	0.975	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.077	0.065	10.261	-0.140	-0.140	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.033	-0.009	5.560	-1.809	-1.809	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.004	-0.004	7.554	2.374	2.374	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.059	0.032	4.371	-1.625	-1.560	-0.001	-0.017	-0.047	0.000
307	A	311	ALA	0	0.018	-0.005	2.131	4.902	3.831	3.559	-0.905	-1.584	0.000
308	A	312	THR	0	-0.069	-0.051	3.598	2.753	2.881	0.023	0.005	-0.156	0.000
309	A	313	PHE	0	-0.010	-0.008	6.850	2.348	2.348	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.028	-0.019	5.063	1.601	1.601	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.869	0.949	5.004	25.973	25.973	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.794	0.902	8.677	16.578	16.578	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.021	-0.007	10.690	1.510	1.510	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.060	0.030	10.573	-1.621	-1.621	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.010	-0.022	9.728	0.326	0.326	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.780	-0.849	11.764	-16.542	-16.542	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.000	-0.004	8.975	-0.720	-0.720	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.726	-0.853	14.472	-14.906	-14.906	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.789	0.854	12.977	21.366	21.366	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.762	0.852	16.933	14.064	14.064	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.105	-0.079	20.503	0.900	0.900	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.040	-0.003	16.983	-0.616	-0.616	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.793	0.894	17.093	16.192	16.192	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.041	0.018	11.477	-1.063	-1.063	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.038	-0.019	15.162	1.569	1.569	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.014	0.010	11.210	-1.135	-1.135	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.014	0.016	15.087	1.109	1.109	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.008	-0.006	15.032	-0.903	-0.903	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.004	-0.004	12.313	0.425	0.425	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.072	-0.018	14.256	-1.398	-1.398	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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