FMO DATABASE

FMODB ID: 1JMGZ

Calculation Name: 3Q3T-A-Xray74

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: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

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
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5243615.587219
FMO2-HF: Nuclear repulsion	5112794.888924
FMO2-HF: Total energy	-130820.698295
FMO2-MP2: Total energy	-131199.227776

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.
-149.427	-147.082	147.741	-55.960	-94.131	0.169

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

Summations of interaction energy for fragment #331(A: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.
-149.427	-147.082	147.741	-55.96	-94.131	-0.169

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.168 / q_NPA : -0.090

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	0.754	0.870	18.396	1.101	1.101	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.037	0.011	15.483	-0.059	-0.059	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.064	0.034	11.950	0.107	0.107	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.017	0.010	11.794	-0.142	-0.142	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.075	-0.032	6.022	-0.086	-0.086	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.003	0.008	8.458	0.076	0.076	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.024	-0.009	6.753	0.121	0.121	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.047	0.029	5.959	0.058	0.058	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.005	-0.001	6.929	-0.186	-0.186	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.812	-0.906	6.346	-1.755	-1.755	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.113	-0.074	4.187	-1.438	-0.673	0.002	-0.192	-0.575	0.000
12	A	13	GLN	0	0.010	-0.012	2.070	-9.675	-7.039	9.983	-4.272	-8.347	-0.014
13	A	14	TYR	0	0.020	0.016	2.101	-5.922	-7.967	8.020	-0.764	-5.210	0.022
14	A	15	TYR	0	-0.061	-0.044	3.833	-0.230	0.372	0.012	-0.092	-0.522	0.000
15	A	16	GLY	0	0.061	0.021	6.273	0.056	0.056	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.971	-0.976	9.933	-1.013	-1.013	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.034	-0.010	12.176	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.022	0.009	14.990	0.104	0.104	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.034	-0.017	14.077	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.046	0.020	18.462	0.061	0.061	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.091	-0.020	21.980	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.007	-0.016	25.450	0.035	0.035	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.001	-0.018	21.519	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.007	0.022	18.833	0.015	0.015	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.002	-0.012	16.223	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.005	0.000	12.096	0.082	0.082	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.829	0.909	8.710	0.676	0.676	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.007	-0.008	7.613	0.018	0.018	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.041	0.022	2.367	-2.054	-0.274	1.382	-0.586	-2.576	0.000
30	A	31	PHE	0	-0.005	0.000	5.049	-0.723	-0.537	-0.001	-0.007	-0.179	0.000
31	A	32	ASP	-1	-0.698	-0.768	1.471	-44.164	-74.378	54.644	-17.633	-6.797	-0.100
32	A	33	THR	0	-0.021	-0.016	4.507	1.286	1.495	-0.001	-0.028	-0.181	0.000
33	A	34	GLY	0	0.019	0.018	2.474	1.680	3.118	0.991	-1.168	-1.261	0.008
34	A	35	SER	0	-0.067	-0.053	2.603	3.233	5.074	0.112	-0.450	-1.504	0.001
35	A	36	SER	0	0.012	-0.010	4.874	-0.421	-0.345	-0.001	-0.004	-0.072	0.000
36	A	37	ASN	0	-0.040	-0.007	7.248	0.553	0.553	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.021	0.007	7.974	-0.669	-0.669	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.038	-0.016	4.523	0.367	0.724	0.000	-0.036	-0.321	0.000
39	A	40	VAL	0	0.040	0.036	9.080	-0.313	-0.313	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.042	0.017	10.027	0.169	0.169	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.019	0.003	12.594	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.047	-0.051	16.172	0.068	0.068	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.965	0.967	18.897	0.190	0.190	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.094	-0.024	9.274	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.020	0.024	16.712	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.984	0.978	16.404	0.032	0.032	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.017	-0.006	17.082	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.053	-0.046	12.295	0.020	0.020	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.017	-0.010	10.631	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.045	0.020	7.558	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.076	-0.032	12.198	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.112	-0.058	9.060	0.022	0.022	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.027	-0.012	5.663	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.859	0.929	10.789	0.738	0.738	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.051	-0.029	13.438	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.005	-0.004	15.757	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.808	-0.858	17.833	-0.157	-0.157	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.016	-0.023	21.378	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.132	-0.086	22.601	0.006	0.006	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.897	-0.925	24.137	-0.266	-0.266	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.064	-0.067	23.344	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.020	-0.008	25.505	0.013	0.013	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.065	-0.052	24.111	0.016	0.016	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.058	-0.022	20.367	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.846	0.901	23.311	0.412	0.412	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.040	0.047	20.816	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.832	0.892	20.253	0.217	0.217	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.020	0.023	22.416	0.021	0.021	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.050	-0.040	19.318	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.826	-0.872	16.180	0.392	0.392	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.026	-0.028	11.412	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.041	0.002	12.977	0.032	0.032	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.025	-0.005	7.280	0.304	0.304	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.862	0.905	6.749	-1.949	-1.949	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.024	0.040	2.672	-7.350	-2.314	3.718	-1.987	-6.768	0.004
76	A	78	SER	0	-0.026	-0.042	1.593	-17.748	-26.238	21.604	-8.158	-4.957	0.038
77	A	79	THR	0	-0.014	0.016	2.069	-4.469	-3.362	3.068	-0.820	-3.355	0.003
78	A	80	GLY	0	0.047	0.003	4.012	-1.412	-1.174	0.000	-0.037	-0.201	0.000
79	A	81	THR	0	-0.028	-0.010	5.222	0.227	0.227	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.001	-0.001	6.010	0.008	0.008	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.003	-0.020	8.473	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.039	0.015	12.120	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.056	-0.015	14.353	0.070	0.070	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.052	-0.017	14.794	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.052	-0.057	17.133	0.097	0.097	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.005	-0.003	18.247	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.681	-0.789	19.898	-0.467	-0.467	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.008	-0.005	20.386	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.017	0.007	14.926	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.041	-0.014	18.610	0.026	0.026	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.049	0.002	14.455	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.062	0.038	16.692	0.030	0.030	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.029	-0.023	17.559	0.051	0.051	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.004	0.007	19.208	0.087	0.087	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.001	-0.002	20.743	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.031	0.018	18.010	0.039	0.039	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.016	0.007	20.026	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.028	0.015	14.513	0.097	0.097	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.025	-0.003	16.978	0.107	0.107	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.024	-0.014	13.341	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.027	0.001	12.262	0.193	0.193	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.692	-0.819	12.562	-0.435	-0.435	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.039	-0.017	9.342	0.109	0.109	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.006	-0.032	12.714	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.858	-0.881	12.118	0.850	0.850	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.014	0.006	6.332	0.071	0.071	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.004	-0.003	7.732	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.017	0.008	7.332	-0.068	-0.068	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.007	0.020	6.065	-0.275	-0.275	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.028	-0.004	2.346	-3.295	-1.141	3.923	-1.459	-4.618	0.013
111	A	113	PHE	0	0.064	0.014	2.494	-7.386	-2.593	2.342	-1.939	-5.195	-0.012
112	A	114	MET	0	-0.002	0.016	3.414	-0.143	-0.118	-0.002	0.197	-0.219	0.000
113	A	115	LEU	0	-0.079	-0.029	2.942	-0.470	0.298	0.070	-0.156	-0.683	0.000
114	A	116	ALA	0	-0.011	0.004	2.294	-2.648	-1.449	2.623	-1.310	-2.512	-0.002
115	A	117	GLU	-1	-0.757	-0.831	4.138	-0.857	-0.637	0.005	-0.055	-0.170	0.000
116	A	118	PHE	0	-0.019	-0.017	2.252	-5.186	-2.372	5.661	-1.529	-6.947	-0.002
117	A	119	ASP	-1	-0.758	-0.867	6.597	-0.727	-0.727	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.023	-0.008	6.929	0.405	0.405	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.072	-0.035	2.988	-1.524	-0.649	0.107	-0.173	-0.809	0.001
120	A	122	VAL	0	0.030	0.016	5.713	1.198	1.198	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.008	0.000	6.158	-1.245	-1.245	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.041	-0.028	6.795	1.351	1.351	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.016	0.025	7.271	0.532	0.532	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.027	-0.010	8.366	0.181	0.181	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.029	0.014	11.443	0.018	0.018	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.832	-0.916	13.933	-0.433	-0.433	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.000	0.015	6.785	0.648	0.648	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.001	0.023	9.433	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.029	0.009	9.411	0.276	0.276	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.024	-0.001	12.119	-0.210	-0.210	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.876	0.938	14.697	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.028	-0.006	13.326	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.034	0.012	13.913	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.050	0.042	11.521	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.037	0.019	12.112	0.176	0.176	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.044	0.013	13.437	0.168	0.168	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.764	-0.850	14.724	-1.101	-1.101	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.008	-0.013	17.228	0.241	0.241	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.027	-0.013	17.172	0.094	0.094	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.010	0.002	17.555	0.075	0.075	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.078	-0.049	20.939	0.111	0.111	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.078	-0.046	22.300	0.111	0.111	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.006	0.006	24.135	0.037	0.037	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.069	-0.019	22.426	0.017	0.017	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.029	-0.017	19.396	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.874	0.939	23.162	0.713	0.713	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.815	-0.898	22.441	-0.612	-0.612	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.777	-0.858	19.122	-0.901	-0.901	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.023	-0.028	17.022	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.003	0.000	10.127	0.036	0.036	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.006	0.004	12.538	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.022	-0.001	5.885	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.064	-0.055	9.301	0.066	0.066	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.022	-0.034	2.710	-0.232	0.958	0.468	-0.497	-1.162	-0.004
155	A	157	ASN	0	0.054	0.038	7.425	0.145	0.145	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.832	0.895	8.625	1.208	1.208	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.851	-0.931	9.768	-0.965	-0.965	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.089	-0.054	11.249	0.080	0.080	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.840	-0.902	14.967	-0.603	-0.603	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.103	-0.060	17.834	0.075	0.075	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.019	-0.007	17.705	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	164	GLN	0	0.046	0.027	17.924	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.099	-0.037	14.341	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.006	0.011	12.329	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.059	0.026	9.857	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.038	-0.013	7.725	-0.256	-0.256	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.028	0.004	8.775	0.310	0.310	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.020	0.034	8.964	-0.231	-0.231	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.052	-0.025	10.681	0.296	0.296	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.014	-0.001	13.977	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.006	-0.010	16.695	0.150	0.150	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.032	-0.025	18.120	0.139	0.139	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.023	-0.033	16.424	-0.226	-0.226	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.806	-0.888	15.849	-0.951	-0.951	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.004	0.007	17.221	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.070	-0.038	18.314	0.123	0.123	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.014	-0.017	14.097	0.070	0.070	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.030	-0.005	14.958	-0.123	-0.123	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.903	-0.933	17.141	-0.632	-0.632	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.014	0.006	19.911	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.061	-0.041	21.947	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.043	0.022	15.973	0.009	0.009	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.074	-0.012	20.208	0.066	0.066	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.046	-0.061	19.064	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.035	-0.012	17.034	0.124	0.124	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.031	-0.023	17.303	-0.082	-0.082	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.045	-0.007	12.940	0.017	0.017	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.039	-0.018	15.483	0.065	0.065	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.802	0.909	11.749	-0.770	-0.770	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.023	-0.005	14.564	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.008	-0.006	12.589	0.179	0.179	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.027	-0.022	6.938	-0.269	-0.269	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.009	-0.004	7.720	0.486	0.486	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.009	-0.008	9.480	-0.181	-0.181	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.041	0.016	11.392	0.020	0.020	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.008	-0.014	14.693	0.169	0.169	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.017	0.006	13.688	-0.198	-0.198	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.780	0.872	17.445	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.061	0.026	19.666	0.040	0.040	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.014	-0.012	15.959	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.000	-0.017	19.393	0.092	0.092	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.019	0.019	19.753	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.061	0.039	22.501	0.035	0.035	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.032	-0.014	25.044	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.030	-0.045	26.098	0.011	0.011	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.038	-0.022	23.065	0.010	0.010	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.025	-0.014	22.814	0.022	0.022	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.031	-0.008	17.088	0.082	0.082	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.135	-0.047	15.476	0.013	0.013	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.768	-0.889	18.701	0.550	0.550	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.836	-0.907	22.168	0.141	0.141	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.003	0.006	19.696	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.008	0.002	13.191	-0.166	-0.166	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.037	0.018	11.289	0.249	0.249	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.018	-0.005	4.480	-0.455	-0.258	0.000	-0.033	-0.165	0.000
216	A	219	VAL	0	0.006	0.004	8.457	-0.034	-0.034	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.813	-0.928	2.351	-7.122	-9.131	10.104	-2.643	-5.452	-0.039
218	A	221	THR	0	0.023	-0.021	4.463	-2.374	-1.947	0.000	-0.042	-0.384	0.000
219	A	222	GLY	0	0.057	0.053	2.526	-1.450	0.596	2.093	-1.246	-2.892	-0.010
220	A	223	ALA	0	-0.034	-0.005	2.206	-18.935	-12.088	9.395	-5.510	-10.732	-0.053
221	A	224	SER	0	-0.035	-0.024	1.963	-9.687	-7.651	6.667	-2.388	-6.315	-0.028
222	A	225	TYR	0	-0.029	-0.004	3.909	1.652	2.209	0.013	-0.073	-0.497	0.000
223	A	226	ILE	0	-0.042	-0.006	6.578	0.074	0.074	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.023	-0.010	6.410	1.039	1.039	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.095	0.024	8.618	-0.381	-0.381	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.042	0.034	10.936	0.392	0.392	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.002	-0.028	12.498	-0.255	-0.255	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.022	0.026	14.050	-0.153	-0.153	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.036	-0.021	15.313	-0.265	-0.265	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.009	-0.002	11.561	-0.199	-0.199	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.914	-0.968	14.826	0.998	0.998	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.769	0.870	17.420	-0.804	-0.804	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.019	0.014	14.606	-0.087	-0.087	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.035	-0.018	12.448	-0.133	-0.133	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.826	-0.903	17.597	0.372	0.372	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.020	-0.001	21.014	-0.058	-0.058	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.028	-0.009	17.268	-0.075	-0.075	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.004	0.013	21.221	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.030	0.000	17.159	0.019	0.019	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.757	0.846	17.928	-0.402	-0.402	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.823	0.910	10.161	-1.696	-1.696	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.806	0.906	12.590	-0.453	-0.453	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.013	0.000	11.512	0.108	0.108	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.023	0.009	7.829	0.173	0.173	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.746	-0.848	8.784	0.902	0.902	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.066	0.021	8.869	0.055	0.055	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.012	0.002	12.877	-0.174	-0.174	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.067	0.051	16.272	0.056	0.056	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.835	0.895	19.762	-0.191	-0.191	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.030	0.011	17.119	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.011	-0.021	22.125	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.808	-0.888	23.323	0.140	0.140	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.019	0.021	20.525	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.036	0.011	20.795	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.062	-0.030	22.257	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.023	0.011	19.328	0.037	0.037	0.000	0.000	0.000	0.000
257	A	260	PRO	0	-0.001	0.003	22.154	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.806	-0.920	20.125	-0.439	-0.439	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.045	-0.016	16.929	0.091	0.091	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.012	-0.012	18.281	-0.150	-0.150	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.033	0.004	14.177	0.107	0.107	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.023	0.036	17.869	-0.076	-0.076	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.021	0.019	14.791	0.084	0.084	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.029	0.006	18.801	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.025	-0.017	20.941	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.880	0.944	22.053	0.510	0.510	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.875	-0.910	21.427	-0.209	-0.209	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.032	-0.023	16.366	-0.078	-0.078	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.001	-0.012	17.687	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.059	-0.013	12.499	-0.099	-0.099	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.052	-0.003	16.534	0.124	0.124	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.013	-0.013	16.525	-0.099	-0.099	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.009	-0.018	16.498	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.762	-0.834	13.272	-1.021	-1.021	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.061	-0.054	11.711	-0.225	-0.225	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.028	-0.004	13.098	0.116	0.116	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.025	0.013	8.223	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.028	-0.040	14.212	0.141	0.141	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.797	-0.887	17.067	-0.082	-0.082	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.005	-0.005	19.173	0.029	0.029	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.055	0.027	22.402	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.003	0.008	24.068	0.037	0.037	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.048	0.015	24.749	0.009	0.009	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.891	0.934	25.824	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.818	0.896	18.410	0.033	0.033	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.021	0.014	18.391	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.007	-0.019	10.670	0.065	0.065	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.012	0.007	13.187	-0.162	-0.162	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.003	0.007	9.068	0.159	0.159	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.007	-0.005	9.900	-0.418	-0.418	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.029	-0.029	3.923	-1.917	-1.613	0.000	-0.027	-0.277	0.000
292	A	296	ALA	0	0.017	0.009	8.772	0.014	0.014	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.022	-0.015	3.002	-0.991	0.954	0.367	-0.610	-1.702	0.006
294	A	298	ASP	-1	-0.808	-0.876	7.736	2.603	2.603	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.022	-0.004	5.030	0.230	0.230	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.039	0.006	7.706	-1.115	-1.115	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.018	0.034	9.637	0.034	0.034	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.017	-0.010	10.199	0.242	0.242	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.004	-0.020	6.034	-0.227	-0.227	0.000	0.000	0.000	0.000
300	A	304	GLY	0	-0.002	0.000	9.223	-0.399	-0.399	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.013	-0.024	11.033	-0.215	-0.215	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.061	-0.044	8.155	-0.577	-0.577	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.043	0.032	9.615	0.579	0.579	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.027	0.003	5.213	0.112	0.112	0.000	0.000	0.000	0.000
305	A	309	LEU	0	0.004	0.001	7.236	-0.072	-0.072	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.067	0.034	5.465	-0.654	-0.654	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.025	-0.011	2.627	1.001	1.408	0.373	-0.223	-0.557	-0.001
308	A	312	THR	0	-0.073	-0.055	4.759	0.759	0.787	-0.001	-0.010	-0.017	0.000
309	A	313	PHE	0	-0.014	-0.011	8.024	0.557	0.557	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.017	0.007	5.496	0.226	0.226	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.879	0.968	5.421	3.117	3.117	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.824	0.917	9.374	1.101	1.101	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.024	-0.016	11.710	0.273	0.273	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.052	0.024	11.269	-0.339	-0.339	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.007	-0.017	10.336	0.152	0.152	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.831	-0.867	12.131	-1.348	-1.348	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.012	0.004	9.251	0.029	0.029	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.738	-0.842	14.067	-0.862	-0.862	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.853	0.884	13.481	1.298	1.298	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.766	0.867	17.196	0.820	0.820	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.087	-0.080	20.597	0.139	0.139	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.058	-0.024	17.014	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.840	0.924	16.946	0.970	0.970	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.054	0.029	11.249	-0.145	-0.145	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.022	-0.016	15.219	0.224	0.224	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.013	0.004	11.994	-0.180	-0.180	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.009	0.014	15.770	0.177	0.177	0.000	0.000	0.000	0.000
328	A	332	LEU	0	0.009	0.005	15.633	-0.127	-0.127	0.000	0.000	0.000	0.000
329	A	333	ALA	0	-0.008	-0.014	12.285	0.007	0.007	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.025	0.003	14.237	-0.338	-0.338	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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