FMO DATABASE

FMODB ID: LLY59

Calculation Name: 4GJD-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-n-{[9-(4-methoxybutyl)-9h-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

ligand 3-letter code: 0N0

PDB ID: 4GJD

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	-5272893.536768
FMO2-HF: Nuclear repulsion	5141432.125561
FMO2-HF: Total energy	-131461.411207
FMO2-MP2: Total energy	-131841.272613

3D Structure

Snapshot

Ligand structure

0N0

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.
-182.244	-136.802	112.454	-45.901	-111.999	0.091

Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0N0 )

Summations of interaction energy for fragment #331(A:1001:0N0 )

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.
-182.244	-136.802	112.454	-45.901	-111.999	-0.091

Interaction energy analysis for fragmet #331(A:1001:0N0 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.093 / q_NPA : -0.038

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	0.780	0.883	18.891	0.646	0.646	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.049	0.021	15.556	-0.051	-0.051	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.018	0.021	12.037	0.089	0.089	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.018	0.006	12.085	-0.127	-0.127	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.055	-0.022	6.147	0.016	0.016	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.005	0.002	8.795	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.032	-0.002	6.775	0.407	0.407	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.048	0.012	6.122	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.014	0.006	6.782	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.817	-0.918	6.726	-2.078	-2.078	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.093	-0.053	4.258	-1.342	-1.010	0.000	-0.052	-0.279	0.000
12	A	13	GLN	0	-0.005	-0.014	2.193	-7.468	-3.578	5.190	-3.343	-5.737	-0.008
13	A	14	TYR	0	0.009	0.021	2.126	-6.828	-6.982	4.504	-0.030	-4.321	0.016
14	A	15	TYR	0	-0.039	-0.045	3.883	-0.249	0.285	0.009	-0.128	-0.415	0.000
15	A	16	GLY	0	0.062	0.024	6.303	-0.215	-0.215	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.985	-0.978	10.025	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.054	-0.023	11.935	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.003	0.004	14.866	0.091	0.091	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.021	-0.015	13.053	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.055	0.025	17.698	0.041	0.041	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.082	-0.027	21.124	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.017	-0.006	24.854	0.015	0.015	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.004	-0.004	20.942	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.018	0.018	18.557	0.036	0.036	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.005	-0.014	16.481	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.017	0.012	12.047	0.062	0.062	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.879	0.951	8.814	-0.229	-0.229	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.011	-0.027	7.632	0.278	0.278	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.056	0.035	2.179	-2.043	-1.593	4.732	-1.067	-4.115	-0.003
30	A	31	PHE	0	-0.020	-0.003	4.874	-0.684	-0.458	-0.001	-0.015	-0.210	0.000
31	A	32	ASP	-1	-0.709	-0.842	2.782	-14.160	-11.941	5.899	-2.831	-5.286	-0.030
32	A	33	THR	0	-0.018	-0.006	5.090	0.786	0.923	-0.001	-0.012	-0.125	0.000
33	A	34	GLY	0	0.041	0.020	2.145	2.557	2.384	2.010	-0.685	-1.152	-0.002
34	A	35	SER	0	-0.098	-0.080	2.462	2.466	2.578	2.449	0.051	-2.611	-0.014
35	A	36	SER	0	0.028	-0.022	4.506	-0.150	-0.005	0.000	-0.024	-0.122	0.000
36	A	37	ASN	0	-0.031	-0.013	7.256	0.335	0.335	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.033	0.027	6.834	-0.472	-0.472	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.025	-0.019	3.092	-0.471	0.616	0.051	-0.260	-0.878	0.002
39	A	40	VAL	0	0.039	0.027	7.832	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.032	0.019	9.337	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.004	-0.011	11.336	-0.141	-0.141	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.027	-0.044	14.865	0.044	0.044	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.903	0.950	17.815	-0.214	-0.214	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.048	-0.002	10.016	0.019	0.019	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.006	0.004	16.182	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.915	0.945	15.994	-0.258	-0.258	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.006	-0.003	17.170	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.061	-0.050	11.777	0.054	0.054	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.001	-0.014	11.306	0.020	0.020	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.077	0.038	8.108	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.064	-0.028	13.004	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.065	-0.037	11.267	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.001	-0.001	6.849	0.060	0.060	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.843	0.919	11.569	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.052	-0.029	13.344	0.075	0.075	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.015	-0.005	15.262	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.806	-0.878	16.915	0.206	0.206	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.007	-0.006	20.197	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.077	-0.052	21.863	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.923	-0.945	23.328	0.067	0.067	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.070	-0.060	21.981	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.023	-0.014	24.285	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.049	-0.035	22.791	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.035	-0.018	18.787	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.818	0.898	21.830	0.046	0.046	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.020	0.036	19.792	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.824	0.880	19.033	-0.155	-0.155	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.025	0.036	20.212	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.027	-0.021	17.877	0.018	0.018	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.881	-0.929	16.880	0.405	0.405	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.043	-0.022	10.596	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.039	-0.027	9.071	0.046	0.046	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.034	-0.009	6.006	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.952	0.967	3.624	-0.292	0.141	0.004	-0.045	-0.392	0.000
75	A	77	TYR	0	0.048	0.025	2.194	-16.068	-8.647	9.865	-4.037	-13.249	0.006
76	A	78	SER	0	-0.027	-0.013	2.104	-23.239	-17.717	14.631	-7.227	-12.927	0.042
77	A	79	THR	0	0.010	0.008	2.553	-10.065	-6.527	2.414	-0.164	-5.787	0.015
78	A	80	GLY	0	0.039	0.015	4.779	-2.939	-2.565	-0.001	-0.017	-0.356	0.000
79	A	81	THR	0	-0.085	-0.048	5.035	-0.631	-0.456	-0.001	-0.009	-0.166	0.000
80	A	82	VAL	0	0.012	0.025	5.133	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.032	-0.042	7.575	-0.289	-0.289	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.075	0.042	11.152	0.017	0.017	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.000	0.009	13.785	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.031	-0.009	13.340	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.051	-0.053	15.723	0.023	0.023	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.017	-0.004	16.658	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.691	-0.796	18.222	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.007	-0.009	19.122	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.012	0.004	13.918	0.011	0.011	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.042	-0.024	18.014	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.034	0.005	14.088	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.067	0.037	16.903	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.035	-0.014	18.157	0.016	0.016	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.022	-0.004	19.000	0.039	0.039	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.011	0.011	20.063	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.010	0.013	17.204	0.010	0.010	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.018	0.003	19.523	0.025	0.025	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.012	-0.014	13.915	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.024	-0.010	15.732	0.068	0.068	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.021	-0.012	11.846	-0.104	-0.104	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.030	0.001	10.695	0.075	0.075	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.730	-0.825	11.135	0.226	0.226	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.015	-0.003	7.962	0.020	0.020	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.019	-0.008	11.327	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.874	-0.899	12.003	0.727	0.727	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.024	0.009	6.258	0.105	0.105	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.005	0.008	6.877	-0.291	-0.291	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.027	0.003	6.992	0.128	0.128	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.016	0.015	5.893	-0.291	-0.291	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.025	-0.004	2.425	-2.350	-0.688	1.706	-0.918	-2.450	0.009
111	A	113	PHE	0	0.057	-0.001	2.604	-7.942	-3.539	1.237	-1.681	-3.959	-0.018
112	A	114	MET	0	-0.021	0.003	4.011	-0.221	-0.047	0.000	0.003	-0.178	0.000
113	A	115	LEU	0	-0.053	-0.014	2.524	-0.799	0.224	0.326	-0.261	-1.088	0.000
114	A	116	ALA	0	-0.012	0.016	3.226	-1.861	-0.675	0.209	-0.393	-1.002	0.003
115	A	117	GLU	-1	-0.786	-0.854	4.756	0.045	0.151	0.000	-0.012	-0.093	0.000
116	A	118	PHE	0	-0.051	-0.021	2.379	-3.712	-0.626	1.247	-0.868	-3.464	0.002
117	A	119	ASP	-1	-0.789	-0.902	7.658	0.668	0.668	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.017	-0.001	6.664	0.368	0.368	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.058	-0.011	2.074	-0.194	-0.969	4.816	-0.881	-3.160	0.005
120	A	122	VAL	0	-0.001	-0.010	5.286	0.347	0.413	-0.001	-0.008	-0.059	0.000
121	A	123	GLY	0	0.010	0.012	6.423	-0.767	-0.767	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.048	-0.033	7.288	0.840	0.840	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.037	0.026	7.703	0.217	0.217	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.019	0.005	8.472	0.128	0.128	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.018	0.027	10.693	0.082	0.082	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.880	-0.935	12.279	0.393	0.393	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.019	0.014	5.524	-0.260	-0.260	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.037	0.013	8.464	-0.137	-0.137	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.012	0.001	7.292	0.201	0.201	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.020	-0.002	11.069	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.799	0.888	13.867	-0.459	-0.459	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.007	0.003	12.801	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.032	0.010	13.781	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.038	0.036	11.651	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.062	0.029	11.899	0.081	0.081	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.020	0.000	13.710	0.073	0.073	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.760	-0.839	14.693	-0.365	-0.365	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.002	-0.004	16.651	0.129	0.129	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.006	-0.001	16.032	0.042	0.042	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.015	-0.011	18.029	0.039	0.039	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.094	-0.055	21.196	0.059	0.059	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.045	-0.036	22.581	0.038	0.038	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.005	0.007	24.304	0.009	0.009	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.063	-0.018	22.191	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.050	-0.022	19.702	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.814	0.906	22.409	0.582	0.582	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.772	-0.886	22.212	-0.506	-0.506	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.837	-0.899	20.371	-0.407	-0.407	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.025	-0.019	17.725	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.001	-0.001	11.024	0.060	0.060	0.000	0.000	0.000	0.000
151	A	153	SER	0	-0.004	-0.025	12.929	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.013	-0.010	6.204	0.026	0.026	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.051	-0.041	9.342	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.019	-0.030	2.886	0.431	1.536	0.437	-0.465	-1.077	-0.004
155	A	157	ASN	0	0.044	0.043	7.381	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.805	0.861	8.389	1.097	1.097	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.803	-0.910	10.264	-0.764	-0.764	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.034	-0.022	11.225	0.090	0.090	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.867	-0.918	13.216	-0.432	-0.432	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.133	-0.061	14.207	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.014	-0.018	14.619	0.029	0.029	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.031	-0.009	15.310	0.010	0.010	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.066	-0.051	15.735	0.039	0.039	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.041	-0.001	12.405	0.018	0.018	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.078	0.045	9.927	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.043	-0.002	8.153	-0.215	-0.215	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.081	-0.056	9.224	0.148	0.148	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.017	0.029	7.972	-0.238	-0.238	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.030	-0.012	11.447	0.235	0.235	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.027	0.008	13.508	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.038	0.003	16.609	0.118	0.118	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.025	-0.015	18.661	0.068	0.068	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.029	-0.021	16.780	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.805	-0.887	16.437	-0.678	-0.678	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.003	-0.002	17.594	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.042	-0.016	18.907	0.026	0.026	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.050	-0.044	14.049	0.020	0.020	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.018	-0.007	15.013	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.857	-0.908	17.273	-0.557	-0.557	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.004	-0.001	19.962	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.046	-0.028	22.309	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.043	0.023	15.886	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.089	-0.029	19.827	0.157	0.157	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.004	-0.012	19.231	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.029	-0.012	16.847	0.093	0.093	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.033	-0.025	17.404	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.047	-0.016	12.535	0.015	0.015	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.047	-0.008	13.396	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.819	0.902	7.997	-3.751	-3.751	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.006	-0.011	12.073	0.082	0.082	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.020	-0.003	12.551	0.135	0.135	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.001	-0.017	6.803	0.339	0.339	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.016	-0.010	7.801	0.007	0.007	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.018	-0.017	7.365	-0.561	-0.561	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.011	0.007	10.463	0.022	0.022	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.015	-0.036	13.400	0.095	0.095	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.016	0.000	12.488	-0.326	-0.326	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.881	0.929	16.370	0.172	0.172	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.063	0.033	18.145	0.032	0.032	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.033	-0.029	14.847	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.032	-0.015	18.318	0.061	0.061	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.050	0.035	20.571	-0.080	-0.080	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.004	0.010	22.709	0.068	0.068	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.040	-0.020	24.343	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.050	-0.031	26.011	0.050	0.050	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.004	-0.031	21.307	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.006	0.003	22.563	0.057	0.057	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.014	0.009	16.853	0.057	0.057	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.054	0.018	13.420	0.035	0.035	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.752	-0.892	16.747	0.217	0.217	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.943	-0.973	16.221	0.688	0.688	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.034	-0.002	18.392	0.036	0.036	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.003	-0.004	9.984	-0.147	-0.147	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.049	0.020	9.939	0.139	0.139	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.016	-0.009	3.851	-0.569	0.263	0.036	-0.170	-0.698	0.001
216	A	219	VAL	0	0.008	0.000	7.766	-1.040	-1.040	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.785	-0.890	1.821	-35.390	-41.812	18.912	-6.218	-6.273	-0.062
218	A	221	THR	0	0.015	-0.011	4.466	-2.618	-2.251	0.000	-0.053	-0.313	0.000
219	A	222	GLY	0	0.049	0.046	2.374	-1.864	-0.233	3.791	-1.927	-3.496	-0.014
220	A	223	ALA	0	-0.028	-0.006	2.164	-25.066	-22.272	11.405	-4.958	-9.241	-0.078
221	A	224	SER	0	-0.029	-0.039	2.367	-1.992	1.364	1.264	-1.580	-3.040	-0.005
222	A	225	TYR	0	-0.023	-0.016	3.352	2.482	2.407	0.007	0.368	-0.300	0.000
223	A	226	ILE	0	-0.025	0.014	6.804	-0.810	-0.810	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.027	-0.022	6.585	0.679	0.679	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.091	0.036	8.934	0.345	0.345	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.034	0.013	9.361	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.005	-0.033	10.304	-0.329	-0.329	0.000	0.000	0.000	0.000
228	A	231	SER	0	0.020	0.027	12.389	-0.097	-0.097	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.028	-0.013	13.198	-0.096	-0.096	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.032	-0.026	11.687	-0.151	-0.151	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.918	-0.969	14.812	0.174	0.174	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.840	0.909	17.440	-0.200	-0.200	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.005	0.017	15.757	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.036	-0.020	15.531	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.983	-0.978	19.725	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.007	-0.004	22.166	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.003	0.004	18.412	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.033	-0.003	22.820	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.017	-0.003	19.473	0.037	0.037	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.836	0.893	19.948	0.314	0.314	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.848	0.923	13.998	0.032	0.032	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.759	0.849	13.827	0.804	0.804	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.001	0.003	15.480	0.030	0.030	0.000	0.000	0.000	0.000
244	A	247	PHE	0	-0.004	-0.011	10.903	0.085	0.085	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.701	-0.799	11.136	-0.761	-0.761	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.055	0.004	11.681	0.169	0.169	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.035	-0.004	14.959	-0.160	-0.160	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.048	0.031	17.827	0.088	0.088	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.819	0.879	21.020	0.326	0.326	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.033	0.008	17.792	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.008	-0.016	22.726	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.790	-0.870	23.532	-0.366	-0.366	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.032	0.023	20.416	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.041	0.005	20.487	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.054	-0.020	22.088	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.030	0.007	18.817	0.041	0.041	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.009	0.008	22.100	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.813	-0.928	19.919	-0.793	-0.793	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.032	0.001	16.318	0.071	0.071	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.036	-0.022	17.897	-0.122	-0.122	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.066	0.025	14.000	0.005	0.005	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.015	-0.004	18.006	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.015	-0.004	14.229	0.121	0.121	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.050	0.021	18.330	-0.045	-0.045	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.058	-0.041	20.698	0.087	0.087	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.856	0.930	21.914	0.430	0.430	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.747	-0.870	21.350	-0.405	-0.405	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.049	-0.009	16.608	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.010	-0.003	17.694	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.048	-0.004	12.060	-0.049	-0.049	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.035	-0.006	16.664	0.096	0.096	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.000	-0.009	16.632	-0.139	-0.139	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.005	-0.013	16.364	-0.097	-0.097	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.751	-0.831	13.440	-1.283	-1.283	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.051	-0.051	11.770	-0.330	-0.330	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.036	-0.003	12.917	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.029	0.023	8.117	0.031	0.031	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.007	-0.017	14.182	0.093	0.093	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.757	-0.874	15.788	-0.685	-0.685	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.041	-0.035	18.604	0.098	0.098	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.082	0.044	22.012	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.009	0.006	24.767	0.040	0.040	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.028	0.007	25.577	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.911	0.944	26.919	0.210	0.210	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.827	0.899	18.010	0.589	0.589	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.011	0.002	19.205	0.005	0.005	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.016	0.003	11.576	0.067	0.067	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.005	0.008	13.999	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.002	0.008	8.669	-0.097	-0.097	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.015	0.003	9.565	-0.545	-0.545	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.043	-0.023	9.278	0.338	0.338	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.014	0.011	10.117	0.039	0.039	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.021	-0.021	3.276	-1.737	-0.612	0.384	-0.286	-1.222	-0.004
294	A	298	ASP	-1	-0.808	-0.870	6.151	1.590	1.590	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.024	-0.001	2.344	-2.809	-0.123	2.478	-1.139	-4.025	0.011
296	A	300	PRO	0	0.024	0.015	2.678	-3.516	-1.448	2.713	-0.974	-3.807	0.008
297	A	301	PRO	0	0.011	0.022	5.100	2.438	2.691	-0.001	-0.006	-0.247	0.000
298	A	302	PRO	0	-0.013	-0.015	5.775	-0.193	-0.193	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.010	-0.006	1.810	-12.718	-14.865	9.165	-3.289	-3.730	0.032
300	A	304	GLY	0	0.014	0.014	4.767	-2.572	-2.434	-0.001	-0.010	-0.127	0.000
301	A	305	PRO	0	-0.015	-0.027	6.909	-0.549	-0.549	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.043	-0.033	5.633	-0.143	-0.143	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.071	0.044	7.430	0.170	0.170	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.037	-0.005	4.969	0.759	0.909	-0.001	-0.004	-0.146	0.000
305	A	309	LEU	0	-0.029	-0.017	7.114	-0.313	-0.313	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.078	0.040	5.352	-0.447	-0.447	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.002	-0.018	2.622	1.745	2.111	0.571	-0.261	-0.675	-0.001
308	A	312	THR	0	-0.058	-0.049	4.706	1.023	1.039	0.000	-0.015	-0.001	0.000
309	A	313	PHE	0	-0.007	-0.002	7.956	0.720	0.720	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.020	-0.005	5.234	0.417	0.417	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.872	0.947	5.715	3.465	3.465	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.794	0.899	9.083	1.450	1.450	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.030	-0.019	11.333	0.362	0.362	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.108	0.069	11.099	-0.325	-0.325	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.038	-0.027	10.557	0.070	0.070	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.789	-0.862	12.464	-0.830	-0.830	0.000	0.000	0.000	0.000
317	A	321	PHE	0	-0.001	-0.009	9.382	0.052	0.052	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.722	-0.846	14.732	-0.402	-0.402	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.812	0.864	13.259	0.532	0.532	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.859	0.933	16.919	0.361	0.361	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.096	-0.081	20.632	0.115	0.115	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.033	0.001	17.270	0.084	0.084	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.799	0.899	17.291	0.679	0.679	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.043	0.029	11.240	-0.083	-0.083	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.009	-0.016	15.510	0.198	0.198	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.003	0.006	11.787	-0.164	-0.164	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.029	0.018	15.582	0.184	0.184	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.024	0.000	15.446	-0.154	-0.154	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.008	-0.007	12.397	0.052	0.052	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.042	0.059	14.311	-0.355	-0.355	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0N0 )