FMO DATABASE

FMODB ID: XYN82

Calculation Name: 3Q3T-A-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: A

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	-5244241.19584
FMO2-HF: Nuclear repulsion	5113419.784121
FMO2-HF: Total energy	-130821.411719
FMO2-MP2: Total energy	-131199.938072

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.
-394.849	-388.450	155.281	-64.188	-97.489	0.349

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.
-394.849	-388.45	155.281	-64.188	-97.489	-0.349

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 : 1 / q_Mulliken : 0.653 / q_NPA : 0.807

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	0.756	0.871	18.397	14.977	14.977	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.038	0.011	15.484	-0.422	-0.422	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.063	0.033	11.950	0.617	0.617	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.020	0.011	11.794	-0.824	-0.824	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.079	-0.034	6.022	-0.665	-0.665	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.000	0.009	8.458	1.371	1.371	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.025	-0.011	6.752	-2.183	-2.183	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.048	0.030	5.959	1.672	1.672	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.008	0.001	6.927	-1.335	-1.335	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.809	-0.904	6.345	-20.471	-20.471	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.114	-0.074	4.186	-3.015	-2.253	0.002	-0.195	-0.569	0.000
12	A	13	GLN	0	0.005	-0.016	2.068	-13.133	-10.422	9.979	-4.297	-8.392	-0.017
13	A	14	TYR	0	0.021	0.017	2.101	-3.549	-5.721	8.062	-0.752	-5.138	0.019
14	A	15	TYR	0	-0.065	-0.047	3.833	-2.606	-1.998	0.012	-0.090	-0.530	0.000
15	A	16	GLY	0	0.063	0.022	6.275	1.660	1.660	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.969	-0.975	9.934	-16.391	-16.391	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.036	-0.011	12.170	-0.196	-0.196	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.024	0.010	14.988	0.432	0.432	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.036	-0.018	14.069	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.047	0.021	18.454	0.358	0.358	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.090	-0.020	21.972	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.010	-0.015	25.442	0.307	0.307	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.002	-0.018	21.520	-0.162	-0.162	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.009	0.023	18.823	-0.204	-0.204	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.002	-0.011	16.224	-0.503	-0.503	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.005	0.000	12.086	0.270	0.270	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.831	0.910	8.710	17.460	17.460	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.006	-0.007	7.605	-0.653	-0.653	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.035	0.019	2.366	-2.172	-0.401	1.407	-0.595	-2.583	0.000
30	A	31	PHE	0	0.007	0.007	5.048	-1.179	-0.995	-0.001	-0.006	-0.177	0.000
31	A	32	ASP	-1	-0.696	-0.766	1.472	-157.652	-181.208	51.320	-19.274	-8.489	-0.145
32	A	33	THR	0	-0.001	-0.004	4.475	1.612	1.847	-0.001	-0.022	-0.212	0.000
33	A	34	GLY	0	-0.005	0.000	2.468	9.027	9.537	1.030	-0.754	-0.785	-0.002
34	A	35	SER	0	-0.068	-0.055	2.595	7.780	9.568	0.102	-0.589	-1.300	-0.003
35	A	36	SER	0	0.023	-0.004	4.919	0.821	0.901	-0.001	-0.004	-0.076	0.000
36	A	37	ASN	0	-0.031	0.000	7.204	2.301	2.301	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.021	0.007	7.889	-2.649	-2.649	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.038	-0.015	4.512	3.214	3.567	0.000	-0.034	-0.319	0.000
39	A	40	VAL	0	0.040	0.036	9.071	-1.389	-1.389	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.041	0.017	10.027	0.639	0.639	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.020	0.003	12.594	0.731	0.731	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.046	-0.051	16.172	0.020	0.020	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.967	0.968	18.897	12.690	12.690	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.097	-0.026	9.274	-0.348	-0.348	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.021	0.025	16.712	0.450	0.450	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.985	0.978	16.404	11.345	11.345	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.014	-0.004	17.082	0.161	0.161	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.053	-0.047	12.295	0.011	0.011	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.019	-0.010	10.631	-0.290	-0.290	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.042	0.018	7.557	0.173	0.173	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.073	-0.030	12.198	0.876	0.876	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.111	-0.057	9.061	1.088	1.088	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.028	-0.013	5.663	0.529	0.529	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.861	0.930	10.789	15.745	15.745	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.051	-0.030	13.438	-0.723	-0.723	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.005	-0.004	15.757	0.397	0.397	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.807	-0.857	17.823	-11.601	-11.601	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.017	-0.024	21.378	0.110	0.110	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.130	-0.085	22.591	0.410	0.410	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.895	-0.924	24.127	-10.479	-10.479	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.065	-0.067	23.335	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.018	-0.007	25.495	0.017	0.017	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.065	-0.052	24.103	0.319	0.319	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.058	-0.022	20.359	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.849	0.902	23.306	13.242	13.242	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.040	0.046	20.808	-0.196	-0.196	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.831	0.891	20.247	14.400	14.400	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.022	0.024	22.410	0.059	0.059	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.050	-0.039	19.312	0.077	0.077	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.823	-0.870	16.174	-15.993	-15.993	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.027	-0.029	11.407	-0.365	-0.365	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.043	0.003	12.971	-0.479	-0.479	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.028	-0.005	7.273	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.870	0.909	6.748	22.120	22.120	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.011	0.032	2.629	-6.175	-1.441	3.755	-1.834	-6.655	-0.001
76	A	78	SER	0	-0.027	-0.043	1.601	-9.998	-18.901	21.631	-7.937	-4.791	0.032
77	A	79	THR	0	-0.012	0.017	2.070	-0.354	0.747	3.075	-0.815	-3.361	0.003
78	A	80	GLY	0	0.052	0.006	4.011	1.247	1.487	0.000	-0.038	-0.202	0.000
79	A	81	THR	0	-0.025	-0.009	5.220	-2.257	-2.257	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.002	-0.002	6.001	0.343	0.343	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.004	-0.019	8.469	-0.760	-0.760	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.039	0.015	12.115	0.098	0.098	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.053	-0.014	14.344	0.560	0.560	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.054	-0.019	14.788	-0.540	-0.540	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.050	-0.056	17.125	1.234	1.234	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.004	-0.004	18.240	-0.378	-0.378	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.681	-0.789	19.891	-12.339	-12.339	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.006	-0.004	20.380	-0.562	-0.562	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.015	0.006	14.920	-0.367	-0.367	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.039	-0.013	18.604	0.443	0.443	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.046	0.000	14.456	-0.763	-0.763	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.060	0.037	16.692	0.316	0.316	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.026	-0.021	17.560	0.475	0.475	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.004	0.008	19.209	0.660	0.660	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.002	-0.001	20.744	-0.465	-0.465	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.030	0.018	17.958	0.296	0.296	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.014	0.008	20.021	-0.515	-0.515	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.026	0.014	14.443	0.865	0.865	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.023	-0.002	16.910	0.652	0.652	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.027	-0.016	13.335	-1.525	-1.525	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.026	0.001	12.254	1.225	1.225	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.690	-0.818	12.554	-14.912	-14.912	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.042	-0.018	9.332	0.572	0.572	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.009	-0.031	12.704	0.570	0.570	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.856	-0.880	12.113	-14.717	-14.717	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.011	0.005	6.333	-0.743	-0.743	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.004	-0.003	7.726	1.003	1.003	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.021	0.010	7.332	-0.845	-0.845	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.005	0.022	6.065	-0.593	-0.593	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.022	-0.008	2.347	-2.697	-0.567	3.914	-1.430	-4.614	0.012
111	A	113	PHE	0	0.060	0.011	2.495	-7.477	-2.643	2.319	-1.942	-5.210	-0.014
112	A	114	MET	0	0.003	0.020	3.414	0.482	0.503	-0.002	0.191	-0.210	0.000
113	A	115	LEU	0	-0.077	-0.028	2.942	0.793	1.554	0.069	-0.155	-0.674	0.000
114	A	116	ALA	0	-0.014	0.002	2.294	-3.863	-2.653	2.618	-1.309	-2.518	-0.003
115	A	117	GLU	-1	-0.753	-0.829	4.138	-16.615	-16.407	0.005	-0.054	-0.159	0.000
116	A	118	PHE	0	-0.021	-0.019	2.248	-5.590	-2.787	5.702	-1.552	-6.953	-0.004
117	A	119	ASP	-1	-0.755	-0.865	6.597	-19.551	-19.551	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.025	-0.007	6.918	0.593	0.593	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.082	-0.041	2.982	-3.556	-2.667	0.111	-0.171	-0.829	0.000
120	A	122	VAL	0	0.039	0.022	5.706	3.876	3.876	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.017	-0.006	6.134	-4.202	-4.202	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.032	-0.024	6.744	6.174	6.174	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.009	0.020	7.242	1.914	1.914	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.021	-0.007	8.355	2.641	2.641	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.033	0.016	11.394	-1.556	-1.556	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.827	-0.913	13.938	-20.757	-20.757	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.006	0.012	6.687	2.642	2.642	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.002	0.021	9.451	-2.289	-2.289	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.028	0.008	9.382	2.639	2.639	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.027	0.000	12.089	0.247	0.247	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.879	0.940	14.679	16.519	16.519	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.027	-0.006	13.278	0.958	0.958	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.035	0.013	13.894	-1.282	-1.282	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.045	0.039	11.519	0.282	0.282	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.037	0.019	12.080	1.497	1.497	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.042	0.013	13.412	1.305	1.305	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.763	-0.850	14.686	-19.841	-19.841	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.007	-0.012	17.186	2.033	2.033	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.027	-0.013	17.142	0.962	0.962	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.011	0.002	17.566	0.736	0.736	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.077	-0.048	20.919	0.950	0.950	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.077	-0.045	22.265	1.003	1.003	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.008	0.007	24.109	0.486	0.486	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.068	-0.018	22.403	0.277	0.277	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.031	-0.018	19.396	-0.552	-0.552	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.877	0.941	23.163	12.488	12.488	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.813	-0.897	22.507	-12.323	-12.323	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.778	-0.858	19.152	-15.306	-15.306	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.024	-0.028	17.086	-0.886	-0.886	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.001	-0.001	10.196	0.488	0.488	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.005	0.004	12.539	-0.513	-0.513	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.018	-0.004	5.886	-0.197	-0.197	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.060	-0.052	9.303	0.190	0.190	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.024	-0.035	2.708	-0.164	1.042	0.467	-0.507	-1.166	-0.004
155	A	157	ASN	0	0.059	0.041	7.424	0.757	0.757	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.832	0.895	8.625	16.152	16.152	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.852	-0.932	9.767	-17.262	-17.262	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.088	-0.053	11.248	0.892	0.892	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.839	-0.901	14.966	-12.810	-12.810	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.101	-0.059	17.833	0.822	0.822	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.019	-0.007	17.704	-0.376	-0.376	0.000	0.000	0.000	0.000
162	A	164	GLN	0	0.048	0.029	17.923	-0.401	-0.401	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.100	-0.037	14.340	-0.151	-0.151	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.007	0.012	12.329	-0.407	-0.407	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.059	0.026	9.856	-0.371	-0.371	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.035	-0.015	7.725	-1.389	-1.389	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.025	0.006	8.775	1.633	1.633	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.016	0.031	8.964	-1.083	-1.083	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.049	-0.023	10.681	1.612	1.612	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.012	-0.002	13.978	-0.964	-0.964	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.008	-0.009	16.696	1.093	1.093	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.030	-0.023	18.120	1.020	1.020	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.025	-0.034	16.425	-1.516	-1.516	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.805	-0.887	15.849	-13.589	-13.589	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.005	0.007	17.221	-0.303	-0.303	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.067	-0.036	18.314	0.944	0.944	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.014	-0.017	14.097	0.456	0.456	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.032	-0.007	14.958	-0.873	-0.873	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.901	-0.931	17.141	-11.670	-11.670	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.015	0.007	19.911	-0.401	-0.401	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.059	-0.039	21.947	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.041	0.021	15.973	-0.080	-0.080	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.071	-0.011	20.208	0.715	0.715	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.046	-0.061	19.111	-0.461	-0.461	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.034	-0.012	16.607	0.867	0.867	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.029	-0.022	17.022	-0.429	-0.429	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.048	-0.009	12.607	-0.363	-0.363	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.036	-0.016	14.863	1.274	1.274	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.803	0.909	11.301	25.512	25.512	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.026	-0.003	14.241	-0.966	-0.966	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.006	-0.005	12.579	-0.396	-0.396	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.034	-0.026	6.564	-2.933	-2.933	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.012	-0.003	7.794	3.990	3.990	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.013	-0.011	9.008	-0.503	-0.503	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.044	0.018	10.703	2.251	2.251	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.005	-0.013	13.943	0.065	0.065	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.020	0.004	13.689	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.783	0.873	17.075	13.315	13.315	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.063	0.027	19.669	0.736	0.736	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.016	-0.013	15.958	-0.846	-0.846	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.002	-0.015	19.392	0.829	0.829	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.017	0.018	19.754	-0.626	-0.626	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.062	0.040	22.502	0.629	0.629	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.032	-0.014	25.045	-0.280	-0.280	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.028	-0.044	26.094	0.598	0.598	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.039	-0.022	23.064	-0.284	-0.284	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.023	-0.013	22.811	0.466	0.466	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.032	-0.008	17.084	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.137	-0.049	15.480	-0.467	-0.467	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.767	-0.888	18.701	-13.607	-13.607	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.832	-0.905	22.170	-11.612	-11.612	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.003	0.006	19.667	0.030	0.030	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.007	0.003	12.420	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.041	0.020	10.980	-0.571	-0.571	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.022	-0.008	3.577	1.166	1.377	0.001	-0.040	-0.172	0.000
216	A	219	VAL	0	0.020	0.013	7.850	0.469	0.469	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.789	-0.895	1.705	-144.738	-148.330	21.096	-9.563	-7.940	-0.126
218	A	221	THR	0	0.050	-0.005	4.463	-2.645	-2.196	0.000	-0.044	-0.406	0.000
219	A	222	GLY	0	0.059	0.053	2.535	4.903	6.945	2.098	-1.257	-2.883	-0.011
220	A	223	ALA	0	-0.058	-0.025	2.209	-22.737	-15.357	9.089	-5.697	-10.771	-0.060
221	A	224	SER	0	-0.023	-0.016	1.963	-4.574	-2.388	6.657	-2.523	-6.321	-0.029
222	A	225	TYR	0	-0.022	0.002	3.910	4.421	4.984	0.013	-0.077	-0.500	0.000
223	A	226	ILE	0	-0.043	-0.006	6.580	-3.643	-3.643	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.028	-0.012	6.507	2.204	2.204	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.098	0.025	8.610	-0.248	-0.248	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.041	0.033	10.937	0.068	0.068	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.001	-0.028	12.497	0.426	0.426	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.026	0.028	14.052	0.042	0.042	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.036	-0.020	15.308	0.849	0.849	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.011	-0.004	11.561	0.460	0.460	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.912	-0.967	14.827	-13.148	-13.148	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.772	0.872	17.421	14.006	14.006	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.018	0.014	14.607	0.314	0.314	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.036	-0.019	12.448	0.470	0.470	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.824	-0.902	17.598	-11.007	-11.007	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.019	0.000	21.015	0.466	0.466	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.029	-0.010	17.268	0.119	0.119	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.006	0.014	21.221	0.183	0.183	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.031	0.000	17.159	0.231	0.231	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.759	0.847	17.928	11.998	11.998	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.822	0.909	10.162	15.915	15.915	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.809	0.908	12.590	16.072	16.072	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.015	0.001	11.512	-0.228	-0.228	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.021	0.008	7.828	-0.253	-0.253	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.750	-0.851	8.784	-17.352	-17.352	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.066	0.021	8.869	1.198	1.198	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.012	0.002	12.877	-0.334	-0.334	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.068	0.051	16.272	0.376	0.376	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.836	0.896	19.762	10.528	10.528	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.030	0.011	17.117	-0.497	-0.497	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.009	-0.020	22.125	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.807	-0.888	23.322	-10.606	-10.606	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.018	0.020	20.525	-0.064	-0.064	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.036	0.011	20.795	-0.251	-0.251	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.060	-0.029	22.256	0.122	0.122	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.023	0.011	19.344	0.216	0.216	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.000	0.004	22.154	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.805	-0.920	20.126	-13.959	-13.959	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.046	-0.016	16.930	0.283	0.283	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.011	-0.012	18.282	-0.735	-0.735	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.031	0.003	14.174	-0.295	-0.295	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.025	0.037	17.870	0.019	0.019	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.018	0.017	14.479	-0.207	-0.207	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.028	0.005	18.284	0.573	0.573	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.022	-0.016	20.224	0.553	0.553	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.882	0.945	21.879	14.058	14.058	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.874	-0.909	21.360	-13.330	-13.330	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.033	-0.024	16.365	0.017	0.017	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.002	-0.012	17.686	-0.632	-0.632	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.062	-0.015	12.500	-0.111	-0.111	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.055	-0.002	16.535	0.473	0.473	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.012	-0.013	16.526	-0.870	-0.870	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.007	-0.017	16.498	-0.455	-0.455	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.764	-0.834	13.272	-16.456	-16.456	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.064	-0.056	11.711	-1.673	-1.673	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.026	-0.003	13.098	-0.424	-0.424	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.022	0.012	8.222	0.106	0.106	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.027	-0.039	14.212	0.420	0.420	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.797	-0.888	17.067	-12.258	-12.258	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.004	-0.004	19.173	0.636	0.636	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.055	0.027	22.402	-0.316	-0.316	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.004	0.009	24.068	0.432	0.432	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.049	0.015	24.748	-0.267	-0.267	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.893	0.935	25.824	8.756	8.756	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.819	0.896	18.410	12.059	12.059	0.000	0.000	0.000	0.000
286	A	289	LEU	0	0.021	0.014	18.390	0.158	0.158	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.005	-0.019	10.674	0.412	0.412	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.014	0.008	13.187	0.018	0.018	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.002	0.006	9.069	-0.801	-0.801	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.006	-0.006	9.900	-1.985	-1.985	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.030	-0.030	3.925	1.348	1.651	0.000	-0.027	-0.276	0.000
292	A	296	ALA	0	0.021	0.012	8.773	-0.640	-0.640	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.029	-0.019	3.004	-0.898	1.006	0.379	-0.559	-1.725	0.005
294	A	298	ASP	-1	-0.803	-0.873	7.734	-19.981	-19.981	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.033	-0.010	5.029	0.256	0.256	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.042	0.008	7.703	0.785	0.785	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.021	0.036	9.640	-2.237	-2.237	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.013	-0.008	10.077	0.051	0.051	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.012	-0.024	5.553	-0.873	-0.873	0.000	0.000	0.000	0.000
300	A	304	GLY	0	-0.004	-0.001	8.983	0.383	0.383	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.006	-0.020	10.708	1.147	1.147	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.061	-0.045	8.014	0.888	0.888	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.050	0.036	9.616	-0.463	-0.463	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.040	-0.005	5.220	-1.866	-1.866	0.000	0.000	0.000	0.000
305	A	309	LEU	0	0.012	0.006	7.239	1.490	1.490	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.054	0.025	5.464	-3.113	-3.113	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.028	-0.009	2.628	4.770	5.185	0.374	-0.225	-0.564	-0.001
308	A	312	THR	0	-0.069	-0.052	4.759	2.467	2.497	-0.001	-0.011	-0.019	0.000
309	A	313	PHE	0	-0.011	-0.010	8.025	2.317	2.317	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.020	0.005	5.495	1.454	1.454	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.880	0.968	5.421	26.212	26.212	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.827	0.919	9.373	16.851	16.851	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.022	-0.015	11.710	1.562	1.562	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.052	0.024	11.269	-1.737	-1.737	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.010	-0.018	10.337	0.163	0.163	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.829	-0.866	12.132	-17.154	-17.154	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.007	0.000	9.397	-0.726	-0.726	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.736	-0.841	14.172	-15.273	-15.273	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.849	0.882	13.513	20.968	20.968	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.770	0.869	17.249	14.384	14.384	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.083	-0.078	20.677	0.921	0.921	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.058	-0.024	17.099	-0.831	-0.831	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.842	0.925	16.839	15.807	15.807	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.049	0.025	11.053	-0.919	-0.919	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.020	-0.014	15.190	1.546	1.546	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.009	0.002	11.993	-1.227	-1.227	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.012	0.016	15.770	1.215	1.215	0.000	0.000	0.000	0.000
328	A	332	LEU	0	0.010	0.006	15.633	-0.969	-0.969	0.000	0.000	0.000	0.000
329	A	333	ALA	0	-0.010	-0.015	12.285	0.261	0.261	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.022	0.005	14.237	-2.663	-2.663	0.000	0.000	0.000	0.000

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