FMO DATABASE

FMODB ID: XVK31

Calculation Name: 3Q5H-B-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: B

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	-5263311.548768
FMO2-HF: Nuclear repulsion	5131960.167868
FMO2-HF: Total energy	-131351.3809
FMO2-MP2: Total energy	-131730.822263

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.
-408.097	-368.792	117.455	-55.284	-101.478	0.275

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.
-408.097	-368.792	117.455	-55.284	-101.478	-0.275

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 : 1 / q_Mulliken : 0.724 / q_NPA : 0.881

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

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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	0.771	0.882	17.803	15.283	15.283	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.067	0.031	15.279	-0.561	-0.561	0.000	0.000	0.000	0.000
3	B	4	VAL	0	-0.009	0.004	11.472	0.622	0.622	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.026	0.013	11.583	-0.707	-0.707	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.060	-0.042	5.746	-0.741	-0.741	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.007	-0.001	8.772	1.345	1.345	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.029	-0.002	6.816	-1.755	-1.755	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.047	0.012	5.640	1.475	1.475	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.004	-0.005	6.920	-1.827	-1.827	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.736	-0.840	6.360	-19.966	-19.966	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.112	-0.068	4.305	-3.189	-2.751	0.000	-0.057	-0.381	0.000
12	B	13	GLN	0	0.000	0.002	2.243	-12.398	-8.533	7.233	-4.193	-6.905	0.001
13	B	14	TYR	0	0.011	0.018	1.980	-5.251	-8.191	8.357	-0.909	-4.508	0.021
14	B	15	TYR	0	-0.045	-0.043	3.818	-3.753	-3.034	0.013	-0.146	-0.586	0.000
15	B	16	GLY	0	0.030	0.008	6.341	1.818	1.818	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.940	-0.957	10.026	-16.061	-16.061	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.034	-0.009	11.532	-0.083	-0.083	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.022	0.009	14.410	0.538	0.538	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.029	-0.028	13.016	-0.219	-0.219	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.038	0.028	17.550	0.459	0.459	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.130	-0.031	21.096	0.191	0.191	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.091	0.007	24.562	0.276	0.276	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.022	0.000	20.364	-0.178	-0.178	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.011	-0.003	17.764	-0.377	-0.377	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.004	0.007	15.399	-0.524	-0.524	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.060	-0.046	10.998	0.243	0.243	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.862	0.930	8.893	16.806	16.806	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.030	-0.029	7.143	-0.976	-0.976	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.043	0.038	2.367	-1.249	0.160	3.152	-0.941	-3.619	0.001
30	B	31	PHE	0	0.022	0.010	5.130	-0.993	-0.810	-0.001	-0.008	-0.175	0.000
31	B	32	ASP	-1	-0.713	-0.839	2.159	-132.332	-126.683	6.717	-5.690	-6.676	-0.075
32	B	33	THR	0	-0.008	-0.005	4.820	-2.236	-2.024	-0.001	-0.008	-0.202	0.000
33	B	34	GLY	0	-0.005	-0.001	2.268	8.295	8.972	0.753	-0.616	-0.815	-0.001
34	B	35	SER	0	-0.101	-0.068	2.622	4.265	6.232	0.983	-1.075	-1.875	-0.020
35	B	36	SER	0	0.015	-0.009	4.247	1.726	1.808	0.000	-0.026	-0.056	0.000
36	B	37	ASN	0	0.029	0.009	7.694	2.020	2.020	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.024	0.019	7.630	-2.918	-2.918	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.040	-0.006	3.700	2.629	3.153	0.005	-0.065	-0.464	0.000
39	B	40	VAL	0	0.036	0.024	7.970	-1.301	-1.301	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.022	0.011	9.295	0.461	0.461	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.009	-0.027	11.397	0.785	0.785	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.002	-0.028	15.025	-0.034	-0.034	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.893	0.954	18.223	12.374	12.374	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.052	-0.009	10.254	-0.643	-0.643	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.000	-0.004	16.692	0.477	0.477	0.000	0.000	0.000	0.000
46	B	47	ARG	1	1.030	1.005	16.780	11.181	11.181	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.036	-0.018	16.647	-0.158	-0.158	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.049	-0.037	11.942	0.150	0.150	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.007	-0.004	11.824	-0.473	-0.473	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.056	0.025	8.293	0.173	0.173	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.084	-0.038	12.842	0.767	0.767	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.106	-0.055	9.808	1.005	1.005	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.008	-0.005	6.729	0.429	0.429	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.833	0.926	11.816	15.991	15.991	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.019	-0.011	12.888	-0.748	-0.748	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.012	0.001	14.898	0.082	0.082	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.793	-0.876	16.516	-11.448	-11.448	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.033	-0.024	20.127	0.091	0.091	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.134	-0.083	21.523	0.389	0.389	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.908	-0.949	22.510	-10.793	-10.793	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.023	-0.022	22.296	-0.128	-0.128	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.050	-0.018	24.354	0.166	0.166	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.098	-0.055	24.082	0.255	0.255	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.022	-0.014	19.009	-0.120	-0.120	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.829	0.902	21.874	13.577	13.577	0.000	0.000	0.000	0.000
66	B	68	HIS	0	-0.012	0.011	20.301	-0.192	-0.192	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.020	-0.017	20.501	-0.261	-0.261	0.000	0.000	0.000	0.000
68	B	70	GLY	0	-0.012	0.004	20.592	0.357	0.357	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.041	-0.040	19.361	0.245	0.245	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.925	-0.953	17.392	-13.880	-13.880	0.000	0.000	0.000	0.000
71	B	73	LEU	0	0.009	0.002	10.837	-0.479	-0.479	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.063	-0.053	10.639	0.472	0.472	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.006	0.021	6.409	-0.375	-0.375	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.862	0.919	7.374	19.489	19.489	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.017	0.010	2.461	-3.723	-0.205	4.091	-1.569	-6.040	-0.013
76	B	78	SER	0	-0.010	-0.032	1.675	-13.865	-18.372	15.958	-6.393	-5.058	0.038
77	B	79	THR	0	-0.014	-0.001	2.057	-10.035	-6.538	7.876	-3.406	-7.967	0.024
78	B	80	GLY	0	0.021	0.010	4.547	1.097	1.416	0.000	-0.035	-0.284	0.000
79	B	81	THR	0	-0.078	-0.039	6.205	-2.249	-2.249	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.039	0.030	4.707	0.224	0.375	-0.001	-0.004	-0.146	0.000
81	B	83	SER	0	-0.009	-0.041	7.496	-1.194	-1.194	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.027	0.020	10.924	0.294	0.294	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.023	0.009	13.645	0.419	0.419	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.011	0.004	14.861	-0.835	-0.835	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.026	-0.048	16.881	1.224	1.224	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.013	-0.009	17.820	-0.388	-0.388	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.697	-0.831	19.030	-12.204	-12.204	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.040	-0.023	19.720	-0.473	-0.473	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.017	0.008	13.971	-0.340	-0.340	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.071	-0.026	17.879	0.325	0.325	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.047	0.006	13.927	-0.824	-0.824	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.065	0.038	16.531	0.015	0.015	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.016	-0.005	17.729	0.408	0.408	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.018	-0.024	18.245	0.225	0.225	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.032	0.016	20.312	-0.454	-0.454	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.001	0.006	18.284	0.392	0.392	0.000	0.000	0.000	0.000
97	B	99	THR	0	0.002	0.013	19.792	-0.426	-0.426	0.000	0.000	0.000	0.000
98	B	100	GLN	0	0.035	0.024	14.478	0.664	0.664	0.000	0.000	0.000	0.000
99	B	101	MET	0	0.002	0.007	17.381	0.836	0.836	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.042	-0.026	12.597	-1.380	-1.380	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.031	0.011	11.795	1.110	1.110	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.705	-0.804	11.638	-15.076	-15.076	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.033	-0.015	8.475	0.610	0.610	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.005	-0.032	11.801	0.495	0.495	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.802	-0.862	11.193	-15.796	-15.796	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.048	0.020	6.829	-0.887	-0.887	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.026	-0.007	7.577	1.017	1.017	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.023	-0.005	7.585	-0.626	-0.626	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.014	0.023	6.105	-0.705	-0.705	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.021	-0.009	2.737	-0.946	-0.330	2.780	-0.796	-2.601	0.004
111	B	113	PHE	0	0.070	0.009	2.994	-5.635	-2.399	0.752	-1.205	-2.782	-0.011
112	B	114	MET	0	-0.010	0.012	4.897	-0.061	0.052	0.000	-0.006	-0.107	0.000
113	B	115	LEU	0	-0.087	-0.029	2.947	0.194	0.959	0.080	-0.132	-0.714	0.000
114	B	116	ALA	0	0.017	0.011	2.940	-6.699	-4.406	0.431	-0.970	-1.754	-0.006
115	B	117	GLU	-1	-0.767	-0.837	4.597	-15.906	-15.756	0.000	-0.019	-0.130	0.000
116	B	118	PHE	0	-0.013	-0.018	2.261	-5.870	-2.115	3.965	-1.556	-6.164	-0.012
117	B	119	ASP	-1	-0.757	-0.859	6.959	-18.725	-18.725	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.016	-0.011	5.191	0.535	0.535	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.058	-0.022	2.328	-3.345	-2.501	1.192	-0.337	-1.699	-0.004
120	B	122	VAL	0	0.025	0.005	5.088	3.637	3.731	-0.001	-0.007	-0.086	0.000
121	B	123	GLY	0	-0.011	0.005	6.591	-3.467	-3.467	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.044	-0.027	7.009	5.783	5.783	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.020	0.031	7.338	1.756	1.756	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.042	-0.015	8.243	2.560	2.560	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.028	0.012	10.551	-1.529	-1.529	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.802	-0.914	13.069	-20.633	-20.633	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.024	-0.015	6.176	3.946	3.946	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.009	0.020	8.912	-1.682	-1.682	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.000	0.002	9.187	2.666	2.666	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.027	0.000	11.888	0.285	0.285	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.767	0.866	12.513	21.241	21.241	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.021	0.001	13.686	0.783	0.783	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.012	0.010	13.490	-1.571	-1.571	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.040	0.038	11.098	0.419	0.419	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.027	0.014	12.568	1.451	1.451	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.020	-0.003	13.751	1.259	1.259	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.717	-0.856	14.469	-20.707	-20.707	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.020	-0.016	16.645	1.761	1.761	0.000	0.000	0.000	0.000
139	B	141	ILE	0	0.000	0.012	17.161	1.075	1.075	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.011	0.002	17.939	0.701	0.701	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.080	-0.037	21.507	0.792	0.792	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.051	-0.036	23.121	0.734	0.734	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.004	0.015	24.892	-0.312	-0.312	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.048	-0.037	21.717	0.384	0.384	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.038	-0.009	19.602	-0.593	-0.593	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.818	0.908	20.166	15.031	15.031	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.796	-0.884	22.247	-12.552	-12.552	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.833	-0.917	19.485	-15.271	-15.271	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.060	-0.041	17.215	-1.019	-1.019	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.010	-0.001	10.870	0.459	0.459	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.017	-0.007	12.229	-0.285	-0.285	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.008	-0.002	5.353	-0.066	-0.066	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.023	-0.032	9.412	0.119	0.119	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.064	-0.058	2.439	-0.762	0.646	1.400	-0.890	-1.919	-0.004
155	B	157	ASN	0	0.076	0.054	7.804	0.437	0.437	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.732	0.839	8.330	16.148	16.148	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.881	-0.967	10.019	-16.760	-16.760	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.122	-0.038	11.296	0.623	0.623	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.789	-0.907	14.716	-12.429	-12.429	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.082	-0.047	17.658	0.574	0.574	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.013	-0.001	17.691	-0.579	-0.579	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.065	-0.053	18.386	0.233	0.233	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.005	-0.011	15.485	-0.239	-0.239	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.014	0.003	13.727	-0.360	-0.360	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.065	0.038	10.031	-0.216	-0.216	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.069	0.014	8.004	-1.147	-1.147	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.070	-0.031	9.090	1.455	1.455	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.011	0.025	7.130	-1.032	-1.032	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.040	-0.013	10.819	1.369	1.369	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.038	0.011	12.922	-0.499	-0.499	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.051	0.009	15.772	1.056	1.056	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.013	-0.016	17.399	1.027	1.027	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.036	-0.014	16.380	-1.393	-1.393	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.762	-0.858	16.069	-13.136	-13.136	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.004	0.008	17.612	-0.274	-0.274	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.073	-0.044	18.416	0.884	0.884	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.020	-0.018	14.185	0.281	0.281	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.042	-0.004	15.040	-0.708	-0.708	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.893	-0.930	17.055	-11.243	-11.243	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.010	0.003	19.529	-0.390	-0.390	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.048	-0.036	21.871	-0.030	-0.030	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.022	0.010	15.157	-0.147	-0.147	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.034	0.003	19.073	0.691	0.691	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.020	-0.035	18.131	-0.562	-0.562	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.032	-0.015	17.073	0.791	0.791	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.040	-0.026	17.675	-0.363	-0.363	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.035	0.000	12.992	-0.366	-0.366	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.022	-0.015	15.528	1.078	1.078	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.769	0.890	10.827	25.223	25.223	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.059	0.042	13.956	-0.869	-0.869	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.013	-0.005	11.021	-0.706	-0.706	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.018	-0.025	6.749	-3.239	-3.239	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.011	-0.009	7.951	4.218	4.218	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.016	-0.007	9.475	0.084	0.084	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.031	0.016	11.460	2.071	2.071	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.018	-0.010	14.519	-1.037	-1.037	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.022	0.007	14.413	-0.022	-0.022	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.798	0.880	17.964	13.070	13.070	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.075	0.031	19.594	0.877	0.877	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.004	0.017	15.733	-0.849	-0.849	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.005	-0.001	19.050	0.681	0.681	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.040	0.026	21.312	-0.335	-0.335	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.026	0.025	22.584	0.609	0.609	0.000	0.000	0.000	0.000
204	B	206	SER	0	0.029	-0.003	23.346	-0.384	-0.384	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.054	-0.030	25.704	0.240	0.240	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.083	-0.043	22.593	-0.198	-0.198	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.031	-0.005	22.377	0.494	0.494	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.034	0.008	16.069	-0.205	-0.205	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.134	-0.031	15.662	-0.367	-0.367	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.803	-0.901	19.553	-13.329	-13.329	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.901	-0.942	23.294	-11.331	-11.331	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.019	-0.037	20.755	0.143	0.143	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.029	0.023	13.135	-0.031	-0.031	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.028	0.015	11.274	-0.538	-0.538	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.025	-0.018	5.193	1.083	1.083	0.000	0.000	0.000	0.000
216	B	219	VAL	0	0.024	0.014	7.625	-2.048	-2.048	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.767	-0.883	1.865	-134.914	-134.140	14.489	-7.872	-7.390	-0.111
218	B	221	THR	0	0.035	-0.003	3.747	-2.082	-1.674	0.003	-0.068	-0.343	0.000
219	B	222	GLY	0	0.076	0.056	2.431	4.048	6.904	4.153	-2.498	-4.511	-0.011
220	B	223	ALA	0	-0.065	0.004	1.774	-36.218	-40.934	26.671	-9.404	-12.552	-0.089
221	B	224	SER	0	-0.003	-0.025	2.217	-0.260	5.301	2.648	-2.119	-6.089	-0.014
222	B	225	TYR	0	-0.023	-0.009	3.321	2.583	3.961	0.028	-0.178	-1.229	0.000
223	B	226	ILE	0	0.002	0.027	5.890	-2.745	-2.745	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.016	-0.016	5.657	0.474	0.474	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.089	0.030	7.786	-0.065	-0.065	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.027	0.026	9.443	-0.404	-0.404	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.016	-0.034	11.474	0.431	0.431	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.024	0.018	12.698	0.085	0.085	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.036	-0.022	12.990	0.601	0.601	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.002	-0.015	10.100	0.389	0.389	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.963	-0.974	13.562	-12.721	-12.721	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.857	0.926	16.866	13.230	13.230	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.022	0.021	12.909	0.303	0.303	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.085	-0.022	14.055	0.425	0.425	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.868	-0.919	17.929	-11.177	-11.177	0.000	0.000	0.000	0.000
236	B	239	ALA	0	0.001	-0.008	19.063	0.248	0.248	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.020	0.008	15.578	0.065	0.065	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.025	0.011	19.378	0.166	0.166	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.048	-0.021	16.276	0.340	0.340	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.827	0.883	17.467	12.664	12.664	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.871	0.928	11.212	15.460	15.460	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.732	0.827	12.908	16.460	16.460	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.003	0.001	13.595	-0.359	-0.359	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.009	-0.001	9.433	-0.124	-0.124	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.700	-0.804	9.392	-17.767	-17.767	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.045	0.008	9.136	1.717	1.717	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.041	-0.014	12.237	-0.358	-0.358	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.065	0.046	15.253	0.440	0.440	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.827	0.889	18.713	10.668	10.668	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.079	-0.024	16.299	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.055	0.015	21.420	-0.158	-0.158	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.792	-0.877	22.010	-10.994	-10.994	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.014	0.022	19.345	-0.110	-0.110	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.050	0.003	19.452	-0.314	-0.314	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.095	-0.051	21.094	0.142	0.142	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.013	0.012	17.475	0.210	0.210	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.028	0.009	20.175	-0.202	-0.202	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.797	-0.932	18.390	-14.561	-14.561	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.062	-0.031	17.387	0.527	0.527	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.032	-0.030	17.399	-0.852	-0.852	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.030	0.011	13.935	-0.301	-0.301	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.028	-0.009	17.456	-0.415	-0.415	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.021	0.013	14.487	-0.123	-0.123	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.011	-0.001	18.706	0.566	0.566	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.030	-0.015	20.263	0.481	0.481	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.838	0.913	20.513	13.832	13.832	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.805	-0.878	20.337	-12.890	-12.890	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.027	-0.015	15.053	0.079	0.079	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.019	-0.016	16.269	-0.659	-0.659	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.014	0.017	11.654	-0.269	-0.269	0.000	0.000	0.000	0.000
271	B	274	THR	0	-0.018	-0.028	15.504	0.513	0.513	0.000	0.000	0.000	0.000
272	B	275	SER	0	-0.018	-0.024	15.264	-0.970	-0.970	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.025	0.016	15.122	-0.601	-0.601	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.738	-0.829	12.083	-16.583	-16.583	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.006	-0.011	10.557	-1.599	-1.599	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.037	0.009	12.179	-0.471	-0.471	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.033	0.032	8.576	0.055	0.055	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.006	-0.020	14.537	0.345	0.345	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.718	-0.809	14.322	-14.566	-14.566	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.040	-0.050	17.174	0.796	0.796	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.098	0.027	20.621	-0.378	-0.378	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.021	0.002	23.350	0.350	0.350	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.056	0.013	24.158	-0.343	-0.343	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.884	0.942	26.235	9.060	9.060	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.802	0.891	17.166	12.957	12.957	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.028	0.023	18.039	0.062	0.062	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.023	0.000	9.859	0.314	0.314	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.009	0.001	11.730	0.385	0.385	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.003	0.005	8.478	-1.085	-1.085	0.000	0.000	0.000	0.000
290	B	294	ILE	0	-0.004	-0.016	7.915	-1.524	-1.524	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.008	-0.031	2.626	-1.890	-0.475	1.231	-0.506	-2.139	-0.004
292	B	296	ALA	0	0.011	0.005	6.619	0.286	0.286	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.002	0.005	3.019	-1.845	0.678	0.387	-0.905	-2.005	0.008
294	B	298	ASP	-1	-0.814	-0.871	6.910	-20.005	-20.005	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.035	-0.008	5.618	-0.008	-0.008	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.054	0.027	7.588	1.320	1.320	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.000	0.009	9.069	-2.212	-2.212	0.000	0.000	0.000	0.000
298	B	302	PRO	0	0.009	0.004	9.572	0.378	0.378	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.059	0.018	4.584	1.293	1.356	-0.001	-0.002	-0.060	0.000
300	B	304	GLY	0	0.002	0.024	8.054	-0.237	-0.237	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.048	-0.026	9.815	1.033	1.033	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.058	-0.063	7.953	0.763	0.763	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.082	0.035	9.848	-0.641	-0.641	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.032	-0.002	5.491	-1.855	-1.855	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.023	-0.018	7.473	2.273	2.273	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.066	0.038	4.787	-1.242	-1.184	-0.001	-0.010	-0.048	0.000
307	B	311	ALA	0	0.008	-0.004	2.287	4.248	4.046	2.107	-0.620	-1.286	0.003
308	B	312	THR	0	-0.060	-0.048	4.019	2.623	2.773	0.006	-0.043	-0.113	0.000
309	B	313	PHE	0	-0.016	-0.009	7.214	2.171	2.171	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.020	-0.020	4.964	1.584	1.584	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.828	0.933	5.435	24.585	24.585	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.813	0.922	8.696	16.473	16.473	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.027	-0.018	10.698	1.462	1.462	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.077	0.036	10.542	-1.561	-1.561	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.022	-0.025	9.673	0.283	0.283	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.769	-0.845	11.683	-16.107	-16.107	0.000	0.000	0.000	0.000
317	B	321	PHE	0	-0.001	-0.009	8.740	-0.583	-0.583	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.733	-0.849	14.638	-14.893	-14.893	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.789	0.862	13.547	20.343	20.343	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.840	0.924	17.137	13.331	13.331	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.115	-0.078	20.734	0.905	0.905	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.043	-0.024	17.257	-0.688	-0.688	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.788	0.890	17.255	16.287	16.287	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.047	0.025	11.556	-0.989	-0.989	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.011	-0.017	14.835	1.665	1.665	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.004	0.012	11.060	-0.859	-0.859	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.015	0.022	14.964	1.074	1.074	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.024	-0.004	14.950	-0.872	-0.872	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.002	-0.010	12.150	0.243	0.243	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.001	0.019	14.211	-2.010	-2.010	0.000	0.000	0.000	0.000

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