FMO DATABASE

FMODB ID: XRY78

Calculation Name: 3Q4B-B-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: 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	RX5=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5255863.962404
FMO2-HF: Nuclear repulsion	5124512.434551
FMO2-HF: Total energy	-131351.527853
FMO2-MP2: Total energy	-131730.820145

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.
-416.055	-387.186	132.881	-60.245	-101.500	0.279

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-416.055	-387.186	132.881	-60.245	-101.5	-0.279

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.721 / q_NPA : 0.868

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	0.751	0.863	17.814	15.516	15.516	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.065	0.032	15.146	-0.612	-0.612	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.017	0.024	11.827	0.642	0.642	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.011	0.006	11.762	-0.615	-0.615	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.047	-0.029	5.809	-0.692	-0.692	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.018	-0.010	8.537	1.394	1.394	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.018	-0.004	6.751	-1.720	-1.720	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.041	0.010	5.272	0.636	0.636	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.004	-0.007	6.896	-2.093	-2.093	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.836	-0.906	6.258	-20.345	-20.345	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.094	-0.058	4.146	-3.411	-2.917	0.000	-0.060	-0.434	0.000
12	B	13	GLN	0	-0.010	0.000	2.317	-13.951	-9.040	5.448	-3.649	-6.709	-0.001
13	B	14	TYR	0	0.001	-0.001	1.780	-4.834	-10.764	13.875	-3.262	-4.682	0.026
14	B	15	TYR	0	-0.046	-0.050	3.597	-3.399	-2.613	0.038	-0.116	-0.707	0.000
15	B	16	GLY	0	0.050	0.021	6.230	1.812	1.812	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.992	-0.971	9.917	-16.350	-16.350	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.029	-0.013	11.681	0.007	0.007	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.026	0.016	14.372	0.390	0.390	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.026	-0.022	13.290	-0.216	-0.216	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.033	0.028	17.749	0.464	0.464	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.111	-0.026	21.346	0.200	0.200	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.073	0.015	24.811	0.256	0.256	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.021	-0.015	20.732	-0.162	-0.162	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.021	-0.006	18.231	-0.313	-0.313	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.030	-0.013	16.338	-0.683	-0.683	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.030	0.014	11.118	0.187	0.187	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.875	0.921	8.870	17.911	17.911	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.028	-0.028	6.945	-1.023	-1.023	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.037	0.035	2.223	-1.226	-0.164	3.816	-1.091	-3.787	0.000
30	B	31	PHE	0	0.009	0.003	5.137	-1.716	-1.546	-0.001	-0.009	-0.161	0.000
31	B	32	ASP	-1	-0.685	-0.802	1.774	-138.453	-139.517	17.031	-8.403	-7.565	-0.101
32	B	33	THR	0	-0.020	-0.007	4.526	-1.782	-1.552	-0.001	-0.017	-0.212	0.000
33	B	34	GLY	0	0.009	0.002	2.303	8.968	9.290	1.310	-0.697	-0.935	-0.003
34	B	35	SER	0	-0.090	-0.074	2.609	5.356	6.977	1.134	-0.674	-2.081	-0.017
35	B	36	SER	0	0.006	0.004	4.568	1.605	1.671	0.000	-0.014	-0.052	0.000
36	B	37	ASN	0	0.016	0.012	7.828	2.455	2.455	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.030	0.022	7.892	-3.089	-3.089	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.032	-0.017	3.437	2.803	3.298	0.007	-0.057	-0.445	0.000
39	B	40	VAL	0	0.038	0.032	8.402	-1.600	-1.600	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.027	0.017	9.684	0.400	0.400	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.005	-0.013	11.652	0.744	0.744	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.014	-0.053	15.216	0.003	0.003	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.921	0.970	18.186	13.556	13.556	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.080	-0.038	10.176	-0.519	-0.519	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.019	0.006	16.497	0.593	0.593	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.994	0.982	16.197	11.490	11.490	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.019	-0.010	17.307	0.032	0.032	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.029	-0.026	11.541	-0.301	-0.301	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.002	-0.008	12.541	-0.479	-0.479	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.063	0.032	8.289	0.035	0.035	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.119	-0.061	12.946	0.800	0.800	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.106	-0.057	7.114	1.304	1.304	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.023	0.008	6.248	0.390	0.390	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.819	0.917	11.511	16.094	16.094	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.038	-0.026	13.322	-0.827	-0.827	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.040	-0.019	15.284	0.238	0.238	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.824	-0.900	16.960	-11.809	-11.809	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.043	0.023	20.529	-0.038	-0.038	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.112	-0.086	22.059	0.345	0.345	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.886	-0.908	23.315	-11.376	-11.376	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.009	-0.008	22.712	0.463	0.463	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.025	-0.015	24.768	0.188	0.188	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.104	-0.051	24.178	0.210	0.210	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.001	-0.008	19.635	-0.105	-0.105	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.832	0.909	22.869	12.649	12.649	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.010	0.024	21.262	-0.278	-0.278	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.018	-0.008	20.808	-0.227	-0.227	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.005	0.004	20.962	0.394	0.394	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.041	-0.028	19.787	0.303	0.303	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.954	-0.975	17.564	-14.385	-14.385	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.003	0.002	11.322	-0.313	-0.313	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.056	-0.044	10.988	0.442	0.442	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.007	0.021	5.828	-0.294	-0.294	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.915	0.938	7.410	21.440	21.440	0.000	0.000	0.000	0.000
75	B	77	TYR	0	-0.005	0.001	2.409	-7.065	-3.318	4.680	-1.550	-6.877	-0.010
76	B	78	SER	0	0.022	-0.023	1.652	-15.649	-21.187	19.501	-8.150	-5.813	0.044
77	B	79	THR	0	-0.032	-0.012	1.992	-10.266	-7.433	9.146	-3.879	-8.101	0.026
78	B	80	GLY	0	0.046	0.021	4.586	1.139	1.477	0.000	-0.039	-0.299	0.000
79	B	81	THR	0	-0.080	-0.056	7.248	-0.722	-0.722	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.020	0.023	5.397	0.668	0.668	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.012	-0.029	8.193	-1.195	-1.195	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.021	0.009	11.645	0.155	0.155	0.000	0.000	0.000	0.000
83	B	85	PHE	0	0.005	0.020	13.811	0.176	0.176	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.032	-0.007	15.092	-0.851	-0.851	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.024	-0.041	17.043	1.204	1.204	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.024	0.011	18.046	-0.306	-0.306	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.721	-0.852	19.293	-12.432	-12.432	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.037	-0.022	19.857	-0.551	-0.551	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.026	0.006	14.070	-0.337	-0.337	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.019	-0.007	18.118	0.418	0.418	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.005	-0.012	14.731	-0.763	-0.763	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.062	0.034	17.424	0.049	0.049	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.029	-0.012	18.977	0.469	0.469	0.000	0.000	0.000	0.000
94	B	96	ILE	0	0.013	-0.007	18.193	0.139	0.139	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.015	-0.009	21.003	0.007	0.007	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.003	0.026	17.755	0.442	0.442	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.012	0.002	20.183	0.135	0.135	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.008	-0.017	14.413	-0.065	-0.065	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.012	-0.003	17.204	0.864	0.864	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.035	-0.022	13.071	-1.487	-1.487	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.033	0.012	11.783	1.150	1.150	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.697	-0.806	11.903	-15.197	-15.197	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.046	-0.015	8.525	0.682	0.682	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.017	-0.028	11.830	0.856	0.856	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.870	-0.892	12.271	-14.768	-14.768	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.046	0.019	6.628	-0.972	-0.972	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.015	0.008	7.309	0.864	0.864	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.029	0.007	7.170	-0.692	-0.692	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.014	0.021	6.728	-0.738	-0.738	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.016	-0.011	3.029	-0.826	0.398	0.495	-0.380	-1.338	0.004
111	B	113	PHE	0	0.094	0.018	3.047	-6.439	-3.051	1.005	-1.262	-3.131	-0.012
112	B	114	MET	0	-0.026	0.004	4.582	-0.513	-0.385	0.001	0.023	-0.151	0.000
113	B	115	LEU	0	-0.062	-0.022	2.926	0.229	1.058	0.097	-0.159	-0.767	-0.001
114	B	116	ALA	0	0.007	0.029	2.996	-5.692	-3.338	0.429	-0.893	-1.891	-0.005
115	B	117	GLU	-1	-0.787	-0.847	4.061	-16.487	-16.253	0.009	-0.044	-0.199	0.000
116	B	118	PHE	0	-0.011	-0.016	2.201	-6.274	-2.227	3.721	-1.550	-6.217	-0.011
117	B	119	ASP	-1	-0.769	-0.875	6.888	-19.768	-19.768	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.017	-0.005	6.118	0.550	0.550	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.070	-0.025	2.659	-3.849	-2.685	0.595	-0.272	-1.487	-0.002
120	B	122	VAL	0	0.012	-0.006	5.215	3.924	4.025	-0.001	-0.005	-0.095	0.000
121	B	123	GLY	0	-0.001	0.005	6.237	-3.486	-3.486	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.033	-0.023	6.703	5.968	5.968	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.003	0.023	7.370	2.419	2.419	0.000	0.000	0.000	0.000
124	B	126	PHE	0	0.007	0.001	8.507	2.453	2.453	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.013	-0.005	11.164	-1.340	-1.340	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.857	-0.935	13.808	-17.785	-17.785	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.054	-0.034	7.498	2.116	2.116	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.026	0.031	9.579	-2.235	-2.235	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.015	-0.003	8.762	2.350	2.350	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.040	0.006	11.761	0.455	0.455	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.769	0.879	14.663	18.625	18.625	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.007	0.005	13.618	0.781	0.781	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.009	0.004	13.843	-1.520	-1.520	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.023	0.033	11.352	0.284	0.284	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.050	0.023	12.349	1.516	1.516	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.027	-0.002	13.377	1.263	1.263	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.718	-0.838	14.824	-20.092	-20.092	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.031	-0.026	16.810	1.881	1.881	0.000	0.000	0.000	0.000
139	B	141	ILE	0	0.025	0.022	16.314	0.712	0.712	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.015	-0.005	18.164	0.860	0.860	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.060	-0.031	20.925	0.850	0.850	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.064	-0.049	22.241	0.145	0.145	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.011	0.008	24.070	0.487	0.487	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.057	-0.013	22.048	0.311	0.311	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.054	-0.016	19.477	-0.536	-0.536	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.930	0.973	22.382	12.892	12.892	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.739	-0.845	22.393	-12.999	-12.999	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.821	-0.881	19.529	-15.110	-15.110	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.042	-0.033	17.571	-1.027	-1.027	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.020	-0.009	10.604	0.399	0.399	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.014	-0.002	12.260	-0.199	-0.199	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.016	0.001	5.537	-0.281	-0.281	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.039	-0.035	9.290	0.280	0.280	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.050	-0.054	2.427	-0.414	1.056	1.099	-0.819	-1.750	-0.004
155	B	157	ASN	0	0.077	0.066	7.702	0.583	0.583	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.774	0.840	8.269	15.314	15.314	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.901	-0.951	9.978	-16.833	-16.833	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.049	-0.042	11.514	0.874	0.874	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.841	-0.888	15.082	-12.398	-12.398	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.063	-0.035	17.605	0.188	0.188	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.029	-0.032	18.745	0.087	0.087	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.045	-0.007	17.414	-0.218	-0.218	0.000	0.000	0.000	0.000
163	B	165	SER	0	0.012	0.008	16.005	0.163	0.163	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.043	-0.012	12.248	-0.487	-0.487	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.079	0.035	10.188	-0.222	-0.222	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.051	-0.005	7.965	-1.099	-1.099	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.080	-0.040	9.050	1.486	1.486	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.022	0.038	8.669	-0.925	-0.925	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.044	-0.022	10.406	1.453	1.453	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.033	0.010	13.058	-0.594	-0.594	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.060	0.009	15.901	1.088	1.088	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.038	-0.030	17.506	1.064	1.064	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.026	-0.016	16.309	-1.401	-1.401	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.790	-0.877	15.919	-13.393	-13.393	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.008	0.009	17.257	-0.300	-0.300	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.015	-0.007	18.617	0.522	0.522	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.034	-0.025	14.071	0.268	0.268	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.014	0.004	15.149	-0.685	-0.685	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.877	-0.919	17.260	-11.361	-11.361	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.014	0.007	19.557	-0.413	-0.413	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.056	-0.041	21.945	-0.084	-0.084	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.029	0.018	15.200	-0.145	-0.145	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.048	0.006	18.948	0.639	0.639	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.030	-0.043	18.190	-0.526	-0.526	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.025	-0.013	16.737	0.789	0.789	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.034	-0.028	17.719	-0.344	-0.344	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.039	-0.008	12.629	-0.246	-0.246	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.046	-0.016	13.734	1.167	1.167	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.810	0.894	9.924	25.968	25.968	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.002	-0.004	13.205	-0.996	-0.996	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.001	-0.007	12.190	-0.590	-0.590	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.010	-0.003	6.449	-2.304	-2.304	0.000	0.000	0.000	0.000
193	B	195	TRP	0	-0.002	-0.001	8.008	3.590	3.590	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.016	-0.015	9.383	-0.750	-0.750	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.024	0.011	10.822	1.998	1.998	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.026	-0.009	14.361	-0.463	-0.463	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.028	0.004	14.103	-0.176	-0.176	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.835	0.917	17.721	12.604	12.604	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.046	0.027	19.814	0.839	0.839	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.007	-0.015	16.270	-0.706	-0.706	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.048	-0.043	19.629	0.714	0.714	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.024	0.015	19.961	-0.618	-0.618	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.016	0.013	22.065	0.597	0.597	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.026	-0.012	22.460	-0.448	-0.448	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.033	-0.032	24.936	0.630	0.630	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.013	0.003	23.161	-0.168	-0.168	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.037	-0.009	20.090	0.417	0.417	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.016	0.003	16.373	-0.013	-0.013	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.133	-0.034	16.383	-0.425	-0.425	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.820	-0.920	19.354	-13.210	-13.210	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.885	-0.941	23.021	-11.175	-11.175	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.009	-0.004	20.914	0.160	0.160	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.005	0.009	12.813	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.052	0.024	11.364	-0.396	-0.396	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.019	-0.014	4.508	0.880	1.008	-0.001	-0.005	-0.122	0.000
216	B	219	VAL	0	0.022	0.015	7.568	-1.739	-1.739	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.792	-0.886	1.904	-136.027	-136.769	15.828	-8.179	-6.906	-0.101
218	B	221	THR	0	0.032	-0.008	3.734	-2.042	-1.627	0.003	-0.070	-0.348	0.000
219	B	222	GLY	0	0.078	0.054	2.348	4.679	7.604	3.897	-2.419	-4.403	-0.011
220	B	223	ALA	0	-0.064	0.008	1.864	-35.795	-37.749	23.485	-8.730	-12.800	-0.086
221	B	224	SER	0	0.012	-0.019	2.272	-1.308	4.054	2.769	-2.031	-6.099	-0.016
222	B	225	TYR	0	-0.033	-0.023	3.908	3.565	4.301	0.009	-0.035	-0.709	0.000
223	B	226	ILE	0	-0.008	0.017	6.243	-2.773	-2.773	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.028	-0.013	5.898	1.243	1.243	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.097	0.031	8.032	-0.185	-0.185	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.027	0.023	9.425	-0.480	-0.480	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.005	-0.041	11.085	0.239	0.239	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.023	0.018	12.239	0.032	0.032	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.031	-0.026	13.049	0.583	0.583	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.016	-0.014	9.782	0.301	0.301	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.968	-0.977	13.252	-12.653	-12.653	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.877	0.942	16.322	12.816	12.816	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.017	0.012	13.335	0.300	0.300	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.056	-0.037	12.344	0.526	0.526	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.933	-0.965	17.365	-11.234	-11.234	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.005	-0.001	20.541	0.399	0.399	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.007	-0.002	16.291	0.246	0.246	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.008	0.010	20.208	0.221	0.221	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.017	0.013	16.794	0.297	0.297	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.841	0.897	17.620	12.068	12.068	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.837	0.927	9.325	16.848	16.848	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.771	0.870	13.017	16.157	16.157	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.019	0.002	11.187	-0.260	-0.260	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.028	0.010	7.810	-0.329	-0.329	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.701	-0.801	8.019	-18.073	-18.073	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.054	0.013	8.764	1.568	1.568	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.018	-0.006	12.240	-0.244	-0.244	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.060	0.046	15.520	0.440	0.440	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.831	0.891	18.955	10.228	10.228	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.023	-0.001	16.704	-0.426	-0.426	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.025	0.003	21.646	-0.017	-0.017	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.815	-0.892	22.323	-10.515	-10.515	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.044	0.027	19.696	-0.033	-0.033	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.011	-0.002	20.319	-0.167	-0.167	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.062	-0.030	22.021	0.194	0.194	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.020	0.010	18.221	0.231	0.231	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.009	0.012	21.509	0.033	0.033	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.830	-0.925	19.442	-13.051	-13.051	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.021	0.002	14.997	0.134	0.134	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.018	-0.002	16.934	-0.503	-0.503	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.020	0.007	14.172	-0.172	-0.172	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.028	-0.016	17.290	0.207	0.207	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.008	0.005	14.150	-0.161	-0.161	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.000	-0.009	18.421	0.552	0.552	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.005	-0.004	20.888	0.550	0.550	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.864	0.923	20.758	13.753	13.753	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.764	-0.856	20.329	-13.907	-13.907	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.030	-0.031	15.169	0.112	0.112	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.004	-0.013	16.379	-0.628	-0.628	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.043	-0.009	11.349	-0.090	-0.090	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.031	-0.016	15.803	0.406	0.406	0.000	0.000	0.000	0.000
272	B	275	SER	0	-0.020	-0.015	16.520	-0.788	-0.788	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.008	-0.017	16.606	-0.459	-0.459	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.776	-0.844	13.304	-15.555	-15.555	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.065	-0.049	11.748	-1.513	-1.513	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.015	0.000	12.984	-0.588	-0.588	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.036	0.021	8.397	0.261	0.261	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.061	-0.037	14.297	0.367	0.367	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.775	-0.874	16.087	-12.390	-12.390	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.018	-0.019	18.386	0.750	0.750	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.069	0.023	20.487	-0.243	-0.243	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.002	0.009	23.989	0.415	0.415	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.044	0.018	24.353	-0.312	-0.312	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.862	0.916	25.540	9.186	9.186	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.847	0.909	18.894	12.162	12.162	0.000	0.000	0.000	0.000
286	B	289	LEU	0	-0.008	0.006	17.965	0.199	0.199	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.006	-0.013	10.090	0.450	0.450	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.000	0.000	12.170	0.131	0.131	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.006	0.015	9.033	-0.987	-0.987	0.000	0.000	0.000	0.000
290	B	294	ILE	0	-0.005	-0.009	8.451	-1.248	-1.248	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.007	-0.014	3.105	-3.895	-1.618	0.329	-0.679	-1.927	-0.001
292	B	296	ALA	0	0.009	0.006	6.382	0.498	0.498	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.010	-0.020	3.307	-1.203	-0.489	0.018	-0.150	-0.582	0.001
294	B	298	ASP	-1	-0.810	-0.864	6.894	-19.441	-19.441	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.035	-0.017	5.509	-0.060	-0.060	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.046	0.023	7.606	1.191	1.191	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.016	0.023	9.637	-1.898	-1.898	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.006	-0.005	10.290	-0.007	-0.007	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.025	0.006	5.018	1.389	1.389	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.024	0.021	8.462	-0.509	-0.509	0.000	0.000	0.000	0.000
301	B	305	PRO	0	0.007	-0.014	10.472	1.159	1.159	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.066	-0.041	8.171	0.739	0.739	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.068	0.038	10.043	-0.540	-0.540	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.047	-0.009	5.628	-1.943	-1.943	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.013	-0.014	7.676	2.527	2.527	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.068	0.039	4.401	-1.461	-1.389	-0.001	-0.015	-0.056	0.000
307	B	311	ALA	0	0.008	-0.009	2.205	4.472	3.676	3.099	-0.859	-1.445	0.002
308	B	312	THR	0	-0.076	-0.049	3.826	2.604	2.763	0.013	-0.038	-0.134	0.000
309	B	313	PHE	0	-0.002	-0.002	7.061	2.155	2.155	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.025	-0.013	4.297	1.551	1.642	-0.001	-0.007	-0.083	0.000
311	B	315	ARG	1	0.888	0.955	5.786	24.628	24.628	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.788	0.901	8.751	16.525	16.525	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.014	-0.012	10.696	1.517	1.517	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.086	0.038	10.478	-1.558	-1.558	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.024	-0.026	9.640	0.280	0.280	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.800	-0.860	11.642	-16.451	-16.451	0.000	0.000	0.000	0.000
317	B	321	PHE	0	-0.004	-0.010	8.788	-0.684	-0.684	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.724	-0.835	14.699	-15.005	-15.005	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.775	0.845	13.895	19.523	19.523	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.746	0.840	16.844	13.801	13.801	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.096	-0.070	20.158	0.884	0.884	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.013	-0.006	17.238	-0.426	-0.426	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.771	0.882	17.425	16.117	16.117	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.049	0.029	11.394	-1.025	-1.025	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.006	-0.013	14.873	1.617	1.617	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.007	0.010	10.868	-0.966	-0.966	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.019	0.022	14.875	1.102	1.102	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.020	-0.001	14.910	-0.852	-0.852	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.011	-0.004	12.355	0.295	0.295	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.001	0.030	14.146	-2.338	-2.338	0.000	0.000	0.000	0.000

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