FMO DATABASE

FMODB ID: PJ2G9

Calculation Name: 3Q3T-B-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: [(1s,3r,4s)-3-amino-4-hydroxycyclopentyl]{(3r)-3-[(1s)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone

ligand 3-letter code: RX0

PDB ID: 3Q3T

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	RX0=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5261565.792096
FMO2-HF: Nuclear repulsion	5130744.874032
FMO2-HF: Total energy	-130820.918064
FMO2-MP2: Total energy	-131199.665554

3D Structure

Snapshot

Ligand structure

RX0

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.
-399.884	-366.632	112.086	-52.121	-93.217	0.321

Interactive mode: IFIE and PIEDA for fragment #331(B:500:RX0)

Summations of interaction energy for fragment #331(B:500:RX0)

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.
-399.884	-366.632	112.086	-52.121	-93.217	-0.321

Interaction energy analysis for fragmet #331(B:500:RX0)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.678 / q_NPA : 0.833

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	B	2	SER	1	0.758	0.873	17.508	15.291	15.291	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.005	-0.024	14.860	-0.165	-0.165	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.072	0.069	11.148	0.717	0.717	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.037	0.020	11.517	-0.732	-0.732	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.075	-0.033	5.886	-0.686	-0.686	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.001	0.000	8.618	1.357	1.357	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.032	-0.007	6.942	-2.132	-2.132	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.050	0.017	5.669	0.857	0.857	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.004	-0.012	6.718	-1.253	-1.253	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.769	-0.864	7.210	-20.662	-20.662	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.100	-0.057	4.301	-3.278	-2.550	0.001	-0.235	-0.495	-0.001
12	B	13	GLN	0	0.011	0.016	2.198	-14.621	-11.491	7.596	-3.730	-6.996	-0.026
13	B	14	TYR	0	0.016	0.001	2.088	-4.957	-4.314	5.156	-1.392	-4.407	0.021
14	B	15	TYR	0	-0.066	-0.062	3.799	-2.688	-1.976	0.017	-0.169	-0.560	0.000
15	B	16	GLY	0	0.033	0.016	6.147	1.713	1.713	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.979	-0.985	9.682	-16.282	-16.282	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.022	-0.004	12.007	0.032	0.032	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.023	0.020	14.525	0.316	0.316	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.035	-0.025	14.369	-0.080	-0.080	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.040	0.019	18.645	0.350	0.350	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.129	-0.010	22.123	0.168	0.168	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.094	-0.006	25.544	0.292	0.292	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.020	0.000	20.791	-0.155	-0.155	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.006	-0.024	18.986	-0.063	-0.063	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.005	-0.001	16.044	-0.587	-0.587	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.004	0.008	12.115	0.292	0.292	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.942	0.974	8.722	17.610	17.610	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.028	-0.013	7.638	-0.676	-0.676	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.073	0.038	2.326	-1.422	-0.125	1.836	-0.557	-2.577	0.001
30	B	31	PHE	0	-0.016	-0.008	5.177	-1.627	-1.472	-0.001	-0.006	-0.147	0.000
31	B	32	ASP	-1	-0.698	-0.841	1.885	-145.194	-142.598	12.255	-7.918	-6.933	-0.109
32	B	33	THR	0	-0.024	-0.007	4.609	-0.460	-0.277	-0.001	-0.013	-0.169	0.000
33	B	34	GLY	0	-0.008	-0.006	2.642	8.681	9.170	0.506	-0.430	-0.566	-0.001
34	B	35	SER	0	-0.086	-0.038	3.091	7.535	8.323	0.034	-0.114	-0.707	-0.001
35	B	36	SER	0	0.044	-0.001	5.058	1.144	1.218	-0.001	-0.003	-0.070	0.000
36	B	37	ASN	0	-0.010	0.001	7.479	2.441	2.441	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.034	0.022	7.957	-2.849	-2.849	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.044	-0.019	4.421	3.143	3.460	-0.001	-0.022	-0.295	0.000
39	B	40	VAL	0	0.021	0.018	9.000	-1.201	-1.201	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.034	0.011	10.037	0.630	0.630	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.001	0.000	12.643	0.761	0.761	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.013	-0.037	16.201	0.160	0.160	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.882	0.922	18.775	12.419	12.419	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.055	-0.002	9.372	-0.358	-0.358	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.048	0.046	16.465	0.310	0.310	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.996	0.992	16.247	11.075	11.075	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.036	-0.042	16.944	0.159	0.159	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.010	0.009	11.787	-0.104	-0.104	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.017	-0.033	10.154	-0.191	-0.191	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.062	0.033	7.635	0.207	0.207	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.103	-0.050	12.530	0.759	0.759	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.090	-0.047	6.901	1.146	1.146	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.003	0.010	6.424	-0.521	-0.521	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.825	0.906	11.407	15.883	15.883	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.052	-0.026	13.379	-0.709	-0.709	0.000	0.000	0.000	0.000
56	B	58	PHE	0	0.007	0.011	15.887	0.354	0.354	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.841	-0.913	17.842	-11.609	-11.609	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.002	-0.003	21.228	0.005	0.005	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.052	-0.019	23.046	0.316	0.316	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.945	-0.956	24.094	-10.353	-10.353	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.015	-0.003	23.288	-0.256	-0.256	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.026	-0.003	25.426	0.141	0.141	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.076	-0.071	24.885	0.334	0.334	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.041	-0.029	20.161	-0.030	-0.030	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.876	0.954	23.375	12.748	12.748	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.022	0.035	20.255	-0.206	-0.206	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.837	0.894	19.829	13.580	13.580	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.021	0.017	21.964	0.067	0.067	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.036	-0.025	18.693	0.369	0.369	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.896	-0.938	17.746	-13.256	-13.256	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.040	-0.037	11.366	-0.422	-0.422	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.023	-0.012	10.871	0.238	0.238	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.018	0.002	6.628	-0.425	-0.425	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.886	0.914	6.640	22.194	22.194	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.032	0.018	2.721	-7.881	-2.486	3.757	-1.898	-7.253	-0.003
76	B	78	SER	0	-0.010	-0.025	1.713	-9.862	-14.651	14.607	-5.400	-4.417	0.035
77	B	79	THR	0	0.032	0.010	2.095	-3.086	-0.888	2.821	-1.307	-3.712	-0.001
78	B	80	GLY	0	0.007	0.023	4.571	0.939	1.158	0.000	-0.020	-0.198	0.000
79	B	81	THR	0	-0.078	-0.035	6.023	-1.535	-1.535	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.072	0.054	5.383	-0.349	-0.349	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.004	0.006	7.810	-0.543	-0.543	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.058	0.034	11.546	0.193	0.193	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.016	0.007	14.395	0.406	0.406	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.027	-0.004	14.347	-0.802	-0.802	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.055	-0.051	16.912	1.189	1.189	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.019	-0.023	18.105	-0.435	-0.435	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.781	-0.874	19.835	-11.839	-11.839	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.020	0.007	20.876	-0.417	-0.417	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.015	0.007	15.459	-0.200	-0.200	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.022	-0.016	18.199	0.183	0.183	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.028	0.002	13.738	-0.951	-0.951	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.075	0.043	16.269	0.180	0.180	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.025	-0.015	17.490	0.393	0.393	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.004	-0.016	18.697	0.336	0.336	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.023	-0.008	20.111	-0.295	-0.295	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.005	0.009	18.136	0.336	0.336	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.011	-0.002	20.718	0.162	0.162	0.000	0.000	0.000	0.000
98	B	100	GLN	0	0.010	0.009	14.608	0.700	0.700	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.016	-0.016	17.395	0.807	0.807	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.033	-0.018	13.435	-1.316	-1.316	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.041	0.009	11.882	1.154	1.154	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.732	-0.824	12.250	-15.009	-15.009	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.029	-0.012	8.849	0.499	0.499	0.000	0.000	0.000	0.000
104	B	106	THR	0	-0.001	-0.031	12.262	0.395	0.395	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.887	-0.957	9.837	-17.293	-17.293	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.040	0.018	6.781	-0.722	-0.722	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.022	-0.013	7.340	0.786	0.786	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.026	0.012	7.062	-0.979	-0.979	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.015	0.021	6.454	-0.494	-0.494	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.023	-0.006	2.322	-1.790	0.438	1.773	-1.004	-2.997	0.009
111	B	113	PHE	0	0.039	-0.003	2.932	-7.316	-2.394	1.281	-1.689	-4.514	-0.007
112	B	114	MET	0	-0.011	0.023	4.218	0.748	0.877	-0.001	-0.008	-0.120	0.000
113	B	115	LEU	0	-0.041	-0.019	2.824	0.095	1.142	0.209	-0.253	-1.004	0.000
114	B	116	ALA	0	-0.025	0.014	2.703	-4.790	-2.141	0.609	-1.127	-2.132	-0.006
115	B	117	GLU	-1	-0.795	-0.873	3.512	-17.352	-17.165	0.052	0.062	-0.302	0.000
116	B	118	PHE	0	-0.080	-0.034	2.288	-5.851	-2.492	6.314	-1.674	-7.998	0.000
117	B	119	ASP	-1	-0.745	-0.876	6.910	-18.552	-18.552	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.017	-0.008	6.733	0.658	0.658	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.074	-0.026	3.146	-2.689	-1.795	0.104	-0.171	-0.826	0.000
120	B	122	VAL	0	0.027	0.009	5.600	3.351	3.351	0.000	0.000	0.000	0.000
121	B	123	GLY	0	-0.002	0.005	6.222	-4.131	-4.131	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.041	-0.026	6.808	6.162	6.162	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.013	0.023	7.421	2.006	2.006	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.025	-0.011	8.613	2.678	2.678	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.026	0.013	11.771	-1.382	-1.382	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.825	-0.910	14.414	-20.146	-20.146	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.010	0.002	7.289	2.300	2.300	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.001	0.018	9.967	-2.168	-2.168	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.006	0.004	9.591	2.369	2.369	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.036	0.009	12.387	0.307	0.307	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.875	0.936	15.165	15.952	15.952	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.018	0.000	13.519	0.925	0.925	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.020	0.005	14.115	-1.288	-1.288	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.056	0.045	11.703	0.332	0.332	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.028	0.015	12.286	1.516	1.516	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.045	0.012	13.474	1.237	1.237	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.753	-0.848	14.793	-19.588	-19.588	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.008	-0.019	17.228	2.034	2.034	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.029	-0.013	16.589	0.947	0.947	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.005	0.017	17.748	0.591	0.591	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.076	-0.047	21.067	0.947	0.947	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.038	-0.024	22.715	0.403	0.403	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.023	0.017	24.016	0.426	0.426	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.062	-0.017	22.257	0.320	0.320	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.036	-0.023	19.393	-0.574	-0.574	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.843	0.932	21.573	14.773	14.773	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.778	-0.884	22.366	-13.139	-13.139	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.848	-0.921	19.042	-15.525	-15.525	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.034	-0.028	17.032	-0.854	-0.854	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.005	-0.005	10.281	0.545	0.545	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.014	-0.004	12.217	-0.501	-0.501	0.000	0.000	0.000	0.000
152	B	154	PHE	0	0.010	-0.006	5.355	-0.245	-0.245	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.060	-0.060	9.153	0.188	0.188	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.039	-0.044	2.470	-0.665	0.715	0.609	-0.663	-1.325	-0.005
155	B	157	ASN	0	0.048	0.048	7.794	0.643	0.643	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.835	0.891	9.114	16.192	16.192	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.829	-0.918	10.748	-16.881	-16.881	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.049	-0.027	12.354	0.739	0.739	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.869	-0.918	15.982	-12.490	-12.490	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.088	-0.024	11.573	0.291	0.291	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.054	-0.043	15.542	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.068	-0.048	18.605	0.264	0.264	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.022	-0.022	16.261	0.193	0.193	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.002	0.002	12.325	-0.569	-0.569	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.068	0.042	10.061	-0.275	-0.275	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.037	-0.014	7.920	-1.255	-1.255	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.020	-0.002	9.003	1.539	1.539	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.012	0.030	8.486	-1.060	-1.060	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.032	-0.014	10.323	1.543	1.543	0.000	0.000	0.000	0.000
170	B	172	LEU	0	-0.006	-0.014	13.453	-0.879	-0.879	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.016	-0.005	16.213	1.084	1.084	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.030	-0.026	17.507	0.903	0.903	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.001	0.000	16.136	-1.494	-1.494	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.784	-0.879	15.789	-13.664	-13.664	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.003	0.005	17.368	-0.299	-0.299	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.077	-0.044	18.031	0.928	0.928	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.019	-0.019	14.010	0.347	0.347	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.034	0.003	15.209	-0.720	-0.720	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.890	-0.930	17.236	-11.612	-11.612	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.002	-0.004	20.206	-0.386	-0.386	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.059	-0.042	22.502	0.002	0.002	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.041	0.024	15.690	-0.148	-0.148	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.052	0.001	20.175	0.666	0.666	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.031	-0.059	19.101	-0.464	-0.464	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.039	-0.014	16.719	0.899	0.899	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.027	-0.024	17.132	-0.454	-0.454	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.040	-0.002	12.659	-0.427	-0.427	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.035	-0.016	14.503	1.214	1.214	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.792	0.888	12.175	24.033	24.033	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.050	0.013	14.349	-0.628	-0.628	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.024	-0.022	12.871	-0.595	-0.595	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.035	-0.024	7.390	-2.761	-2.761	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.009	-0.004	8.033	3.764	3.764	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.029	-0.008	9.011	-3.751	-3.751	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.015	0.006	10.683	2.261	2.261	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.005	-0.017	13.918	-0.114	-0.114	0.000	0.000	0.000	0.000
197	B	199	MET	0	0.006	0.024	14.122	-0.243	-0.243	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.798	0.899	17.608	14.759	14.759	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.062	0.047	20.679	0.511	0.511	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.010	-0.011	16.082	-0.833	-0.833	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.014	-0.038	19.233	0.854	0.854	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.026	0.015	20.624	-0.680	-0.680	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.017	0.020	22.532	0.657	0.657	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.093	-0.055	24.444	0.102	0.102	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.039	-0.016	26.194	0.343	0.343	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.032	-0.015	22.681	-0.247	-0.247	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.056	-0.020	21.675	0.490	0.490	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.026	0.018	17.567	-0.176	-0.176	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.138	-0.055	16.463	-0.598	-0.598	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.800	-0.913	19.863	-13.357	-13.357	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.905	-0.950	23.572	-11.690	-11.690	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.046	-0.034	20.752	0.036	0.036	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.030	-0.007	12.615	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.057	0.022	10.878	-0.140	-0.140	0.000	0.000	0.000	0.000
215	B	218	LEU	0	0.005	0.008	3.829	0.949	1.111	0.000	-0.020	-0.142	0.000
216	B	219	VAL	0	0.013	0.003	7.362	-1.836	-1.836	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.767	-0.882	1.695	-144.361	-148.009	21.419	-10.234	-7.538	-0.124
218	B	221	THR	0	0.053	0.007	4.660	-3.138	-2.722	0.000	-0.058	-0.357	0.000
219	B	222	GLY	0	0.049	0.043	2.363	4.780	5.304	3.906	-1.278	-3.153	-0.014
220	B	223	ALA	0	-0.074	-0.034	2.266	-21.490	-15.180	8.078	-4.591	-9.797	-0.058
221	B	224	SER	0	-0.016	-0.017	1.723	-3.831	-9.462	18.286	-5.015	-7.640	-0.037
222	B	225	TYR	0	-0.010	-0.004	3.721	4.874	5.750	0.019	-0.240	-0.654	-0.001
223	B	226	ILE	0	-0.022	0.007	6.401	-3.808	-3.808	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.033	-0.024	6.390	0.054	0.054	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.077	0.036	8.263	0.020	0.020	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.033	0.026	10.422	0.503	0.503	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.010	-0.033	11.270	0.583	0.583	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.001	-0.003	12.670	-0.030	-0.030	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.005	-0.008	15.493	1.057	1.057	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.007	0.013	11.242	0.547	0.547	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.862	-0.934	14.081	-14.691	-14.691	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.813	0.885	16.082	12.567	12.567	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.019	0.024	15.469	0.476	0.476	0.000	0.000	0.000	0.000
234	B	237	MET	0	0.000	-0.001	13.265	0.696	0.696	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.900	-0.924	17.725	-11.088	-11.088	0.000	0.000	0.000	0.000
236	B	239	ALA	0	0.028	0.017	20.890	0.486	0.486	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.021	0.012	17.649	0.378	0.378	0.000	0.000	0.000	0.000
238	B	241	GLY	0	0.003	0.019	20.991	-0.021	-0.021	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.005	-0.007	16.922	0.288	0.288	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.744	0.865	17.859	12.406	12.406	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.845	0.944	11.158	15.937	15.937	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.828	0.888	11.771	16.651	16.651	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.004	0.006	8.687	0.163	0.163	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.019	-0.012	6.141	-0.071	-0.071	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.723	-0.832	8.491	-18.008	-18.008	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.030	0.013	9.801	1.060	1.060	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.018	0.001	13.441	-0.363	-0.363	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.068	0.039	16.286	0.519	0.519	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.819	0.877	19.680	10.523	10.523	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.036	-0.008	16.792	0.034	0.034	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.045	-0.038	22.334	-0.038	-0.038	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.740	-0.845	23.507	-10.551	-10.551	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.009	0.026	20.239	-0.101	-0.101	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.057	0.017	20.209	-0.326	-0.326	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.096	-0.055	21.693	0.114	0.114	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.024	0.012	18.881	0.269	0.269	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.029	0.016	21.066	-0.194	-0.194	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.786	-0.918	19.153	-14.685	-14.685	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.030	-0.002	16.507	0.450	0.450	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.059	-0.035	17.105	-0.674	-0.674	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.073	0.033	13.997	-0.348	-0.348	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.035	0.033	17.373	-0.505	-0.505	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.022	0.005	14.011	0.223	0.223	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.012	-0.011	17.975	0.626	0.626	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.029	-0.020	20.159	0.646	0.646	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.843	0.918	21.535	14.254	14.254	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.770	-0.871	20.760	-15.439	-15.439	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.012	-0.006	16.034	0.329	0.329	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.007	-0.009	16.853	-0.672	-0.672	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.055	-0.007	12.240	0.026	0.026	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.006	-0.022	16.031	0.517	0.517	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.009	-0.004	15.641	-0.975	-0.975	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.010	-0.002	15.613	-0.589	-0.589	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.749	-0.840	12.140	-17.810	-17.810	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.045	-0.049	10.856	-1.930	-1.930	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.054	-0.007	12.697	-0.302	-0.302	0.000	0.000	0.000	0.000
277	B	280	PHE	0	-0.003	0.022	8.314	-0.156	-0.156	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.003	-0.038	14.262	0.525	0.525	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.826	-0.918	14.745	-14.879	-14.879	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.083	-0.052	18.130	0.794	0.794	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.091	0.057	19.988	-0.159	-0.159	0.000	0.000	0.000	0.000
282	B	285	SER	0	0.020	0.002	24.469	0.556	0.556	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.034	0.033	25.073	-0.266	-0.266	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.852	0.914	25.819	9.161	9.161	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.921	0.952	20.753	10.524	10.524	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.006	0.011	18.804	0.211	0.211	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.029	0.005	10.524	0.630	0.630	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.003	0.003	12.877	0.058	0.058	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.020	0.019	8.988	-0.771	-0.771	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.002	-0.005	9.276	-1.925	-1.925	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.039	-0.046	3.433	1.147	1.728	0.015	-0.109	-0.488	0.000
292	B	296	ALA	0	-0.001	0.011	8.166	-0.764	-0.764	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.028	-0.011	3.058	-0.528	1.745	0.726	-0.701	-2.298	0.007
294	B	298	ASP	-1	-0.806	-0.878	7.182	-21.100	-21.100	0.000	0.000	0.000	0.000
295	B	299	ILE	0	0.013	-0.001	4.806	-1.008	-1.008	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.039	0.010	7.849	1.724	1.724	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.025	0.048	10.705	-1.393	-1.393	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.009	-0.014	12.516	-0.145	-0.145	0.000	0.000	0.000	0.000
299	B	303	THR	0	-0.004	-0.027	8.141	1.597	1.597	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.023	0.035	10.656	-1.198	-1.198	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.027	-0.027	11.479	1.241	1.241	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.037	-0.030	8.517	1.463	1.463	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.053	0.021	9.914	-0.097	-0.097	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.024	-0.005	4.812	-2.160	-2.160	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.023	-0.021	6.906	2.752	2.752	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.066	0.033	5.553	-1.572	-1.572	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.008	-0.003	2.820	5.145	5.562	0.106	-0.126	-0.397	0.000
308	B	312	THR	0	-0.059	-0.048	4.799	2.742	2.784	-0.001	-0.008	-0.033	0.000
309	B	313	PHE	0	-0.020	-0.024	8.289	2.569	2.569	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.012	0.001	5.686	1.243	1.243	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.834	0.937	6.462	26.176	26.176	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.830	0.942	9.517	17.090	17.090	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.025	-0.011	11.763	1.621	1.621	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.069	0.032	11.462	-1.714	-1.714	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.019	-0.021	10.308	0.298	0.298	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.858	-0.887	11.968	-17.272	-17.272	0.000	0.000	0.000	0.000
317	B	321	PHE	0	-0.008	-0.010	9.400	-0.486	-0.486	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.761	-0.858	14.145	-15.304	-15.304	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.859	0.890	14.101	20.590	20.590	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.824	0.918	17.624	13.960	13.960	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.083	-0.061	20.348	1.558	1.558	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.011	-0.006	17.439	-0.686	-0.686	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.818	0.911	17.020	15.767	15.767	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.048	0.028	11.019	-1.000	-1.000	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.013	-0.012	15.264	1.584	1.584	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.001	0.008	12.283	-1.100	-1.100	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.014	0.019	15.818	1.187	1.187	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.020	-0.007	15.863	-0.928	-0.928	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.002	-0.008	12.828	0.249	0.249	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.002	0.019	14.787	-2.408	-2.408	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:500:RX0)