FMO DATABASE

FMODB ID: 4N5MN

Calculation Name: 3Q5H-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: methyl (2-{(r)-(3-chlorophenyl)[(3r)-1-({(2s)-1-(methylamino)-3-[(3r)-tetrahydro-2h-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate

ligand 3-letter code: RX6

PDB ID: 3Q5H

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName	RX6
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5252211.866141
FMO2-HF: Nuclear repulsion	5120860.45951
FMO2-HF: Total energy	-131351.40663
FMO2-MP2: Total energy	-131730.706768

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.
-154.731	-141.980	126.965	-47.959	-91.756	0.121

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

Summations of interaction energy for fragment #331(A:335:RX6 )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-154.731	-141.98	126.965	-47.959	-91.756	-0.121

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.121 / q_NPA : -0.052

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	0.771	0.858	17.685	0.718	0.718	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.035	0.013	15.189	-0.050	-0.050	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.012	0.031	11.732	0.088	0.088	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.065	0.026	11.717	-0.096	-0.096	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.068	-0.029	6.240	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.018	-0.004	8.910	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.009	0.001	6.944	0.589	0.589	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.028	0.012	6.189	-0.318	-0.318	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.049	0.009	6.976	-0.469	-0.469	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.834	-0.903	6.207	-2.347	-2.347	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.141	-0.082	4.083	-1.841	-1.423	0.001	-0.060	-0.359	0.000
12	A	13	GLN	0	0.009	-0.009	2.119	-9.465	-5.481	6.710	-3.888	-6.806	0.003
13	A	14	TYR	0	0.002	0.004	2.045	-9.119	-10.071	5.970	-0.817	-4.200	0.022
14	A	15	TYR	0	-0.066	-0.053	3.780	-0.020	0.623	0.015	-0.127	-0.531	0.000
15	A	16	GLY	0	0.057	0.025	6.341	-0.237	-0.237	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.977	-0.988	9.915	-0.328	-0.328	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.053	-0.022	11.705	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.033	0.019	14.503	0.087	0.087	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.025	-0.017	13.067	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.063	0.034	17.579	0.048	0.048	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.133	-0.040	21.016	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.059	-0.011	24.453	0.019	0.019	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.013	-0.001	20.291	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.006	0.002	17.660	0.048	0.048	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.011	0.002	16.292	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.026	-0.022	10.993	0.069	0.069	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.866	0.939	8.841	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.010	-0.006	6.890	0.088	0.088	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.036	0.027	2.327	-2.198	-0.421	2.596	-0.936	-3.437	0.002
30	A	31	PHE	0	0.020	0.002	5.090	-0.889	-0.699	-0.001	-0.009	-0.180	0.000
31	A	32	ASP	-1	-0.717	-0.816	1.804	-28.588	-32.832	16.676	-5.635	-6.796	-0.054
32	A	33	THR	0	-0.017	-0.017	4.600	0.900	1.110	-0.001	-0.016	-0.194	0.000
33	A	34	GLY	0	0.052	0.036	2.335	1.500	1.760	1.567	-0.475	-1.353	0.004
34	A	35	SER	0	-0.108	-0.084	2.363	2.535	1.289	4.001	-0.187	-2.568	-0.013
35	A	36	SER	0	0.013	-0.024	3.930	-0.161	-0.017	0.004	-0.061	-0.086	0.000
36	A	37	ASN	0	0.003	0.006	7.522	0.388	0.388	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.019	0.014	7.817	-0.498	-0.498	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.037	-0.020	3.781	0.183	0.652	0.004	-0.055	-0.419	0.000
39	A	40	VAL	0	0.039	0.024	7.996	-0.168	-0.168	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.030	0.020	9.124	0.099	0.099	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.019	-0.016	11.608	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.048	-0.070	15.199	0.072	0.072	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.927	0.958	18.279	-0.185	-0.185	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.080	-0.027	10.292	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.007	0.014	16.411	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	47	ARG	1	1.022	1.001	16.220	-0.248	-0.248	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.025	-0.026	16.720	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.047	-0.035	12.281	0.021	0.021	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.003	-0.013	12.675	0.065	0.065	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.077	0.042	8.408	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.117	-0.045	13.043	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.062	-0.043	11.421	-0.119	-0.119	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.018	-0.005	6.119	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.844	0.932	11.237	0.045	0.045	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.024	-0.012	12.751	0.017	0.017	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.004	0.002	14.982	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.815	-0.872	16.594	0.188	0.188	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.006	-0.010	20.110	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.079	-0.062	21.610	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.934	-0.943	22.993	0.025	0.025	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.052	-0.040	22.324	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.028	-0.009	24.379	0.011	0.011	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.056	-0.057	23.509	0.005	0.005	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.056	-0.017	19.328	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.885	0.938	22.596	0.123	0.123	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.014	-0.007	21.233	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.813	0.870	20.568	-0.108	-0.108	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.056	0.046	20.992	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.046	-0.001	19.515	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.842	-0.893	15.379	0.731	0.731	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.000	-0.005	11.016	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.017	-0.035	11.321	0.131	0.131	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.042	-0.007	6.825	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.928	0.951	6.963	-1.640	-1.640	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.044	0.018	2.458	-4.277	-0.955	2.270	-1.214	-4.378	-0.007
76	A	78	SER	0	-0.003	-0.028	1.599	-19.984	-27.491	20.387	-7.815	-5.064	0.047
77	A	79	THR	0	-0.004	0.005	1.986	-16.095	-13.260	9.077	-3.906	-8.007	0.031
78	A	80	GLY	0	0.028	0.005	4.472	-2.445	-2.173	0.000	-0.034	-0.238	0.000
79	A	81	THR	0	-0.095	-0.059	7.144	-0.873	-0.873	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.044	0.047	5.603	0.172	0.172	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.013	-0.022	7.954	-0.220	-0.220	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.053	0.032	11.466	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.044	-0.013	14.191	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.011	0.000	14.899	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.049	-0.041	16.883	0.038	0.038	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.011	-0.008	17.652	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.704	-0.813	19.138	-0.105	-0.105	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.049	-0.023	19.697	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.013	0.005	14.272	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.032	-0.014	17.875	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.033	0.012	14.582	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.051	0.023	17.326	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.028	-0.003	19.461	0.040	0.040	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.015	-0.013	18.705	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.002	0.013	20.690	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.013	-0.007	17.762	0.014	0.014	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.007	0.007	19.687	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.017	0.018	14.061	0.021	0.021	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.030	-0.009	16.407	0.089	0.089	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.030	-0.018	12.516	-0.145	-0.145	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.039	0.012	11.706	0.113	0.113	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.712	-0.821	11.828	0.097	0.097	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.032	-0.014	8.488	0.065	0.065	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.014	-0.023	11.844	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.902	-0.919	12.113	1.243	1.243	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.034	0.005	6.609	0.086	0.086	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.019	0.000	7.053	-0.301	-0.301	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.036	0.010	7.098	0.491	0.491	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.021	0.022	6.883	-0.290	-0.290	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.008	-0.014	3.261	-1.175	-0.176	0.194	-0.266	-0.927	0.003
111	A	113	PHE	0	0.058	0.000	3.205	-5.171	-1.869	1.459	-1.308	-3.453	-0.010
112	A	114	MET	0	-0.005	0.008	4.396	-0.913	-0.754	0.000	0.036	-0.194	0.000
113	A	115	LEU	0	-0.071	-0.026	2.526	-1.398	-0.244	0.521	-0.312	-1.363	-0.002
114	A	116	ALA	0	-0.031	0.009	3.003	-2.658	-1.122	0.213	-0.478	-1.271	0.001
115	A	117	GLU	-1	-0.788	-0.854	4.425	-0.127	0.050	0.002	-0.029	-0.150	0.000
116	A	118	PHE	0	-0.010	-0.018	2.359	-3.894	-0.509	1.782	-0.950	-4.217	-0.004
117	A	119	ASP	-1	-0.808	-0.895	7.292	0.452	0.452	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.034	-0.001	5.816	0.402	0.402	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.051	-0.014	2.302	-1.134	-0.979	2.339	-0.474	-2.020	-0.002
120	A	122	VAL	0	-0.004	-0.006	5.071	0.671	0.758	-0.001	-0.008	-0.078	0.000
121	A	123	GLY	0	0.004	0.009	6.789	-0.746	-0.746	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.031	-0.021	7.036	0.953	0.953	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.027	0.028	7.102	0.367	0.367	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.035	0.003	7.976	0.219	0.219	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.008	0.012	10.253	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.846	-0.916	12.318	-0.244	-0.244	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.021	-0.002	5.258	0.614	0.614	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.034	0.010	8.726	0.055	0.055	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.000	-0.001	9.225	0.199	0.199	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.031	-0.002	11.828	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.784	0.881	14.130	0.126	0.126	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.021	-0.005	13.608	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.004	0.002	13.334	-0.098	-0.098	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.053	0.048	11.009	0.035	0.035	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.035	0.020	12.508	0.137	0.137	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.033	0.009	13.581	0.129	0.129	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.708	-0.829	13.804	-0.802	-0.802	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.006	-0.006	16.551	0.165	0.165	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.022	-0.008	16.811	0.069	0.069	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.022	-0.001	17.450	0.045	0.045	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.050	-0.038	20.295	0.072	0.072	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.054	-0.030	22.607	0.044	0.044	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.012	0.002	24.308	0.021	0.021	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.047	-0.022	22.754	0.010	0.010	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.019	-0.007	19.392	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.888	0.944	23.890	0.411	0.411	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.787	-0.886	22.931	-0.419	-0.419	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.817	-0.890	19.124	-0.586	-0.586	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.013	-0.020	17.556	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.002	-0.005	10.639	0.060	0.060	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.016	0.005	12.534	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.006	-0.003	5.760	0.037	0.037	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.060	-0.049	9.258	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.034	-0.039	2.587	-0.605	0.756	0.920	-0.636	-1.645	-0.005
155	A	157	ASN	0	0.046	0.044	7.462	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.837	0.894	8.445	1.081	1.081	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.874	-0.942	9.370	-0.893	-0.893	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.071	-0.063	11.012	0.022	0.022	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.878	-0.926	14.695	-0.556	-0.556	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.073	-0.023	17.659	0.031	0.031	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.044	-0.020	18.259	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.032	-0.036	18.404	0.032	0.032	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.026	0.024	14.505	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.005	0.011	12.434	0.048	0.048	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.067	0.031	10.385	-0.090	-0.090	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.044	-0.003	7.990	-0.191	-0.191	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.068	-0.037	9.072	0.232	0.232	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.015	0.030	8.946	-0.209	-0.209	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.040	-0.014	10.693	0.206	0.206	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.005	-0.011	13.509	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.033	0.000	16.465	0.103	0.103	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.035	-0.014	17.958	0.083	0.083	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.020	-0.033	16.445	-0.152	-0.152	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.779	-0.875	15.963	-0.651	-0.651	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.004	0.007	17.521	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.078	-0.043	18.402	0.074	0.074	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.027	-0.023	14.267	0.055	0.055	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.039	-0.005	15.122	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.904	-0.935	17.185	-0.546	-0.546	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.015	0.007	19.624	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.053	-0.042	21.928	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.022	0.011	15.498	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.039	0.015	19.410	0.043	0.043	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.064	-0.069	18.796	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.027	-0.004	17.061	0.085	0.085	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.036	-0.030	18.212	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.045	-0.010	13.110	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.060	-0.022	14.090	0.062	0.062	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.799	0.889	10.943	-0.228	-0.228	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.037	0.010	14.192	-0.091	-0.091	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.013	-0.029	12.545	0.101	0.101	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.027	-0.020	7.683	-0.133	-0.133	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.002	-0.007	7.862	0.248	0.248	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.036	0.019	10.067	-0.134	-0.134	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.020	0.007	11.579	0.034	0.034	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.020	0.000	14.758	0.092	0.092	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.018	-0.005	14.256	-0.154	-0.154	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.840	0.916	18.254	0.176	0.176	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.055	0.021	20.132	0.043	0.043	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.010	-0.015	16.442	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.015	-0.032	19.872	0.061	0.061	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.041	0.016	19.368	-0.069	-0.069	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.030	0.025	22.038	0.049	0.049	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.087	-0.050	24.541	0.003	0.003	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.006	0.000	25.887	0.020	0.020	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.013	-0.007	23.088	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.009	0.016	21.963	0.031	0.031	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.030	-0.012	17.419	0.071	0.071	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.134	-0.040	16.590	0.021	0.021	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.819	-0.916	19.522	0.123	0.123	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.835	-0.930	23.231	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.022	0.003	21.358	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.009	0.000	13.623	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.034	0.017	11.345	0.172	0.172	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.004	0.005	4.457	-0.278	-0.119	-0.001	-0.007	-0.152	0.000
216	A	219	VAL	0	0.004	0.001	8.099	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.787	-0.910	2.492	-3.573	-4.956	8.041	-2.087	-4.571	-0.029
218	A	221	THR	0	0.013	-0.018	4.091	-1.898	-1.548	0.000	-0.040	-0.311	0.000
219	A	222	GLY	0	0.076	0.065	2.340	-0.574	2.747	3.637	-2.625	-4.334	-0.005
220	A	223	ALA	0	-0.027	0.032	1.738	-37.031	-46.419	33.180	-10.572	-13.220	-0.098
221	A	224	SER	0	-0.010	-0.025	2.171	-4.463	0.222	2.470	-1.662	-5.493	-0.011
222	A	225	TYR	0	-0.037	-0.021	3.792	0.709	1.536	0.007	0.010	-0.843	0.000
223	A	226	ILE	0	-0.009	0.020	6.285	0.014	0.014	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.019	-0.009	5.980	0.698	0.698	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.084	0.013	8.089	-0.139	-0.139	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.031	0.015	10.730	0.237	0.237	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.032	-0.018	12.670	-0.241	-0.241	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.055	-0.025	14.195	-0.134	-0.134	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.024	-0.016	14.953	-0.156	-0.156	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.001	0.000	11.244	-0.136	-0.136	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.764	-0.855	14.458	0.416	0.416	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.856	0.935	16.959	-0.241	-0.241	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.002	0.008	14.167	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.014	-0.006	11.946	-0.107	-0.107	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.967	-0.975	17.052	0.030	0.030	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.023	-0.015	20.473	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.017	-0.001	16.100	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.009	0.006	20.120	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.003	0.010	16.631	0.006	0.006	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.794	0.882	17.857	0.224	0.224	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.854	0.929	12.560	-0.801	-0.801	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.782	0.853	11.670	0.643	0.643	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.034	-0.015	9.391	0.038	0.038	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.027	0.009	5.666	0.347	0.347	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.725	-0.821	7.102	-0.983	-0.983	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.012	-0.022	9.328	0.366	0.366	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.023	-0.006	12.799	-0.214	-0.214	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.050	0.041	15.696	0.121	0.121	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.833	0.910	19.084	0.252	0.252	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.068	-0.001	15.794	-0.062	-0.062	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.003	-0.015	21.162	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.793	-0.892	22.315	-0.321	-0.321	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.020	0.027	19.558	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.029	0.001	19.552	-0.034	-0.034	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.096	-0.053	20.863	0.017	0.017	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.013	0.011	18.005	0.039	0.039	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.014	0.011	20.871	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.800	-0.917	19.110	-0.730	-0.730	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.036	-0.010	15.933	0.085	0.085	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.031	-0.016	17.092	-0.137	-0.137	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.026	0.011	14.228	0.073	0.073	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.055	-0.035	17.433	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.008	0.009	14.346	0.068	0.068	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.030	0.001	18.675	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.019	-0.011	21.103	0.005	0.005	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.851	0.920	20.764	0.514	0.514	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.767	-0.839	20.586	-0.398	-0.398	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.033	-0.030	15.339	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.004	-0.010	16.341	-0.047	-0.047	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.058	-0.014	11.421	-0.076	-0.076	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.037	-0.003	15.514	0.089	0.089	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.007	-0.009	15.490	-0.145	-0.145	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.008	-0.012	15.317	-0.111	-0.111	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.744	-0.842	12.028	-1.225	-1.225	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.028	-0.037	10.693	-0.325	-0.325	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.031	0.002	12.183	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.033	0.019	7.648	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.030	-0.038	13.295	0.133	0.133	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.753	-0.836	14.886	-0.614	-0.614	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.021	-0.042	16.618	0.116	0.116	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.061	0.021	19.453	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.006	0.005	22.924	0.057	0.057	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.092	0.048	23.554	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.893	0.926	25.348	0.235	0.235	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.792	0.884	18.548	0.559	0.559	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.010	-0.010	17.663	0.066	0.066	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.013	-0.005	9.794	0.165	0.165	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.004	0.002	12.521	-0.085	-0.085	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.005	0.014	8.496	-0.094	-0.094	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.006	-0.006	8.787	-0.316	-0.316	0.000	0.000	0.000	0.000
291	A	295	HIS	0	0.004	-0.001	4.110	-1.726	-1.378	0.002	-0.033	-0.317	0.000
292	A	296	ALA	0	0.015	0.005	8.208	0.097	0.097	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.025	-0.023	3.194	-1.235	0.218	0.090	-0.544	-0.998	0.005
294	A	298	ASP	-1	-0.818	-0.876	7.872	1.344	1.344	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.004	0.016	5.329	0.216	0.216	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.052	0.019	7.867	-0.771	-0.771	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.016	0.000	8.813	0.014	0.014	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.009	-0.005	9.156	0.262	0.262	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.062	0.017	4.719	-0.224	-0.166	-0.001	-0.002	-0.055	0.000
300	A	304	GLY	0	0.020	0.036	8.051	-0.242	-0.242	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.068	-0.061	9.769	-0.189	-0.189	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.085	-0.058	7.754	-0.397	-0.397	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.080	0.047	10.019	0.409	0.409	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.022	0.000	5.632	0.132	0.132	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.015	-0.014	7.581	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.079	0.045	4.707	-0.212	-0.154	-0.001	-0.011	-0.046	0.000
307	A	311	ALA	0	0.012	0.001	2.091	1.197	0.405	2.821	-0.694	-1.335	0.001
308	A	312	THR	0	-0.068	-0.057	3.716	0.774	0.939	0.015	-0.032	-0.147	0.000
309	A	313	PHE	0	-0.014	-0.009	7.002	0.613	0.613	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.035	-0.032	5.034	0.324	0.324	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.870	0.969	5.218	3.356	3.356	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.790	0.903	8.626	1.241	1.241	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.022	-0.008	10.735	0.262	0.262	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.060	0.032	10.609	-0.239	-0.239	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.003	-0.018	9.845	0.108	0.108	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.834	-0.864	11.845	-0.927	-0.927	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.006	0.000	8.937	0.019	0.019	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.737	-0.844	14.661	-0.592	-0.592	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.816	0.867	13.570	0.955	0.955	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.763	0.877	17.279	0.540	0.540	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.084	-0.079	20.851	0.097	0.097	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.035	0.001	17.373	0.019	0.019	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.850	0.929	17.542	0.702	0.702	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.057	0.030	12.055	-0.085	-0.085	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.024	-0.013	15.580	0.149	0.149	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.015	0.007	11.219	-0.126	-0.126	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.000	0.012	15.143	0.136	0.136	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.008	-0.005	15.040	-0.113	-0.113	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.007	-0.006	12.198	0.037	0.037	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.017	0.014	14.204	-0.260	-0.260	0.000	0.000	0.000	0.000

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