FMO DATABASE

FMODB ID: 8JV8Y

Calculation Name: 3VSX-A-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (2s,4s,5s)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide

ligand 3-letter code: R32

PDB ID: 3VSX

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	334
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5244796.539954
FMO2-HF: Nuclear repulsion	5113465.085588
FMO2-HF: Total energy	-131331.454366
FMO2-MP2: Total energy	-131710.973455

3D Structure

Snapshot

Ligand structure

R32

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.
-174.961	-178.917	154.055	-56.309	-93.787	0.184

Interactive mode: IFIE and PIEDA for fragment #334(A:402:R32 )

Summations of interaction energy for fragment #334(A:402:R32 )

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.
-174.961	-178.917	154.055	-56.309	-93.787	-0.184

Interaction energy analysis for fragmet #334(A:402:R32 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.184 / q_NPA : -0.120

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	8	SER	1	0.828	0.905	19.499	1.466	1.466	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.036	0.028	18.084	-0.066	-0.066	0.000	0.000	0.000	0.000
3	A	10	VAL	0	-0.026	-0.005	12.715	0.150	0.150	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.021	0.008	15.103	-0.134	-0.134	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.036	-0.016	10.429	-0.159	-0.159	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.004	-0.001	12.043	0.345	0.345	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.046	-0.026	10.069	-0.643	-0.643	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.076	0.030	5.590	0.469	0.469	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.010	-0.015	7.025	-0.346	-0.346	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.798	-0.879	8.316	-1.777	-1.777	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.127	-0.058	3.821	-0.689	-0.475	0.001	-0.029	-0.185	0.000
12	A	19	GLN	0	0.011	0.009	2.681	-3.326	-1.202	0.857	-0.768	-2.213	-0.001
13	A	20	TYR	0	0.040	0.036	5.198	0.879	0.976	-0.001	-0.004	-0.092	0.000
14	A	21	TYR	0	-0.011	-0.014	7.218	-0.858	-0.858	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.063	0.041	8.767	0.471	0.471	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.963	-0.981	10.716	-1.738	-1.738	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.052	-0.019	10.902	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.022	-0.010	14.113	0.130	0.130	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.000	0.002	13.190	-0.080	-0.080	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.042	0.005	17.719	0.089	0.089	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.087	-0.032	21.153	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.048	-0.012	24.552	0.053	0.053	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.003	0.007	20.494	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	31	GLN	0	-0.005	0.006	17.987	0.036	0.036	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.022	-0.026	16.254	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.019	0.004	11.143	0.138	0.138	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.884	0.960	10.281	1.336	1.336	0.000	0.000	0.000	0.000
28	A	35	VAL	0	0.000	-0.003	6.743	0.162	0.162	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.049	0.032	2.028	0.661	-1.210	4.713	-0.632	-2.211	-0.003
30	A	37	PHE	0	-0.009	-0.025	4.794	-0.440	-0.286	-0.001	-0.009	-0.144	0.000
31	A	38	ASP	-1	-0.683	-0.801	1.478	-56.466	-81.191	53.074	-18.359	-9.990	-0.123
32	A	39	THR	0	-0.048	-0.003	4.646	0.784	1.068	0.000	-0.026	-0.257	0.000
33	A	40	GLY	0	0.057	0.035	2.497	1.310	2.765	2.000	-1.542	-1.914	0.010
34	A	41	SER	0	-0.064	-0.010	2.537	-1.567	5.110	3.315	-3.107	-6.885	-0.004
35	A	42	SER	0	0.017	-0.024	2.682	0.143	0.456	0.079	0.557	-0.949	0.001
36	A	43	ASN	0	-0.030	-0.013	4.444	-0.219	-0.031	-0.001	-0.012	-0.175	0.000
37	A	44	VAL	0	0.044	0.025	6.216	-0.581	-0.581	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.031	-0.015	3.433	0.171	0.862	0.016	-0.107	-0.600	0.001
39	A	46	VAL	0	0.027	0.025	8.189	-0.348	-0.348	0.000	0.000	0.000	0.000
40	A	47	PRO	0	-0.008	0.010	8.739	0.150	0.150	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.050	0.020	11.122	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.030	0.016	14.735	0.144	0.144	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.864	0.930	17.911	0.364	0.364	0.000	0.000	0.000	0.000
44	A	51	CYS	0	0.049	0.065	13.088	0.131	0.131	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.015	0.019	16.764	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.911	0.938	16.455	0.000	0.000	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.007	-0.012	17.573	0.000	0.000	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.009	0.021	12.220	0.183	0.183	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.004	-0.030	12.213	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.054	0.021	8.095	-0.172	-0.172	0.000	0.000	0.000	0.000
51	A	58	CYS	0	-0.067	-0.046	9.848	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	59	VAL	0	-0.071	-0.026	12.626	-0.164	-0.164	0.000	0.000	0.000	0.000
53	A	60	TYR	0	-0.042	-0.035	10.709	-0.082	-0.082	0.000	0.000	0.000	0.000
54	A	61	HIS	0	0.005	0.030	6.663	0.158	0.158	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.843	0.930	11.837	0.934	0.934	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.038	-0.033	12.941	0.010	0.010	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.037	0.000	14.580	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.837	-0.937	16.361	-0.232	-0.232	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.005	-0.012	19.904	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	67	SER	0	-0.084	-0.042	21.422	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.918	-0.955	22.818	-0.357	-0.357	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.127	-0.040	22.090	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.045	-0.031	24.232	0.024	0.024	0.000	0.000	0.000	0.000
64	A	71	SER	0	-0.048	-0.042	23.260	0.033	0.033	0.000	0.000	0.000	0.000
65	A	72	TYR	0	0.012	0.020	20.445	0.005	0.005	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.870	0.939	21.747	0.572	0.572	0.000	0.000	0.000	0.000
67	A	74	HIS	0	0.036	0.018	20.855	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	75	ASN	0	0.813	0.881	17.302	0.604	0.604	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.021	-0.009	18.212	0.065	0.065	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.010	0.032	14.216	0.077	0.077	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.878	-0.945	13.734	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.040	-0.018	7.302	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.031	-0.031	6.778	0.319	0.319	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.025	-0.016	3.912	-1.043	-0.586	0.002	-0.051	-0.408	0.000
75	A	82	ARG	1	0.936	0.961	2.982	-0.822	0.266	0.067	-0.277	-0.878	0.000
76	A	83	TYR	0	0.066	0.034	1.949	-13.855	-9.666	19.827	-7.787	-16.229	-0.016
77	A	84	SER	0	-0.026	-0.017	1.964	-6.730	-10.040	6.479	1.607	-4.775	0.024
78	A	85	THR	0	0.021	-0.012	1.804	-18.592	-19.907	11.589	-5.060	-5.214	0.039
79	A	86	GLY	0	0.011	0.010	4.697	-0.963	-0.672	-0.001	-0.018	-0.272	0.000
80	A	87	THR	0	-0.090	-0.052	5.533	-0.731	-0.731	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.039	0.035	5.938	0.181	0.181	0.000	0.000	0.000	0.000
82	A	89	SER	0	0.019	0.007	8.340	-0.670	-0.670	0.000	0.000	0.000	0.000
83	A	90	GLY	0	0.077	0.044	10.892	0.096	0.096	0.000	0.000	0.000	0.000
84	A	91	PHE	0	-0.031	0.017	13.363	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.066	-0.028	11.022	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	93	SER	0	-0.042	-0.058	14.462	0.205	0.205	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.004	0.002	16.022	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.682	-0.792	18.362	-0.672	-0.672	0.000	0.000	0.000	0.000
89	A	96	ILE	0	-0.029	-0.015	19.253	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	97	ILE	0	0.034	0.008	13.806	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.060	-0.030	17.572	0.041	0.041	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.052	0.013	13.742	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.071	0.036	16.324	0.075	0.075	0.000	0.000	0.000	0.000
94	A	101	GLY	0	-0.051	-0.028	18.198	0.084	0.084	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.016	-0.002	19.273	0.108	0.108	0.000	0.000	0.000	0.000
96	A	103	THR	0	0.006	0.002	19.719	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.014	0.013	17.581	0.074	0.074	0.000	0.000	0.000	0.000
98	A	105	THR	0	-0.019	0.004	19.475	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	106	GLN	0	0.025	0.006	11.885	0.013	0.013	0.000	0.000	0.000	0.000
100	A	107	MET	0	-0.031	-0.001	13.463	0.188	0.188	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.002	-0.015	11.646	-0.280	-0.280	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.014	-0.004	11.080	0.260	0.260	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.755	-0.869	11.795	-0.671	-0.671	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.026	-0.018	8.461	0.128	0.128	0.000	0.000	0.000	0.000
105	A	112	THR	0	0.024	-0.011	11.873	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.932	-0.977	12.570	0.915	0.915	0.000	0.000	0.000	0.000
107	A	114	MET	0	0.034	0.012	6.932	0.053	0.053	0.000	0.000	0.000	0.000
108	A	115	PRO	0	-0.022	0.001	7.246	-0.321	-0.321	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.044	0.008	7.357	0.461	0.461	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.033	0.015	6.377	-0.163	-0.163	0.000	0.000	0.000	0.000
111	A	118	PRO	0	0.047	-0.006	2.799	-2.366	-1.702	2.778	-0.778	-2.664	0.006
112	A	119	PHE	0	0.065	-0.005	2.839	-6.596	-3.645	3.393	-1.550	-4.794	-0.010
113	A	120	MET	0	-0.015	0.031	4.162	-1.081	-0.978	0.004	0.006	-0.113	0.000
114	A	121	LEU	0	-0.082	-0.053	3.385	-0.650	-0.104	0.014	-0.081	-0.479	0.000
115	A	122	ALA	0	-0.033	0.002	2.508	-4.972	-2.325	0.889	-1.211	-2.324	-0.005
116	A	123	GLU	-1	-0.835	-0.911	3.637	-1.356	-1.151	0.044	0.058	-0.306	0.000
117	A	124	PHE	0	-0.028	-0.016	2.342	-5.005	-1.373	2.306	-1.160	-4.778	-0.004
118	A	125	ASP	-1	-0.794	-0.906	7.292	-0.499	-0.499	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.006	-0.019	5.758	0.659	0.659	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.055	0.002	2.487	-1.931	-1.153	2.070	-0.359	-2.488	0.000
121	A	128	VAL	0	-0.003	-0.008	4.878	1.125	1.253	-0.001	-0.011	-0.116	0.000
122	A	129	GLY	0	-0.006	-0.004	5.931	-0.928	-0.928	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.070	-0.049	6.561	1.696	1.696	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.041	0.038	6.069	0.711	0.711	0.000	0.000	0.000	0.000
125	A	132	PHE	0	-0.047	-0.002	7.098	0.033	0.033	0.000	0.000	0.000	0.000
126	A	133	ILE	0	0.061	0.028	6.713	0.157	0.157	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.945	-0.978	7.855	-0.180	-0.180	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.036	-0.006	3.026	-4.443	-2.574	0.177	-0.727	-1.320	0.007
129	A	136	ALA	0	0.000	0.013	3.166	-3.237	-2.320	0.040	-0.450	-0.507	-0.004
130	A	137	ILE	0	-0.039	-0.014	2.511	0.233	1.097	0.444	-0.248	-1.059	0.003
131	A	138	GLY	0	0.031	0.010	6.026	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.870	0.927	8.801	0.352	0.352	0.000	0.000	0.000	0.000
133	A	140	VAL	0	0.003	0.011	8.989	0.135	0.135	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.009	-0.006	9.177	-0.156	-0.156	0.000	0.000	0.000	0.000
135	A	142	PRO	0	0.052	0.047	8.387	-0.158	-0.158	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.064	0.018	10.142	0.276	0.276	0.000	0.000	0.000	0.000
137	A	144	PHE	0	0.013	-0.002	12.375	0.224	0.224	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.822	-0.919	12.208	-1.301	-1.301	0.000	0.000	0.000	0.000
139	A	146	ASN	0	-0.007	-0.003	14.400	0.341	0.341	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.010	-0.002	16.391	0.132	0.132	0.000	0.000	0.000	0.000
141	A	148	ILE	0	-0.011	0.001	17.607	0.131	0.131	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.072	-0.053	18.257	0.141	0.141	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.122	-0.071	20.841	0.081	0.081	0.000	0.000	0.000	0.000
144	A	151	GLY	0	-0.031	-0.001	23.083	0.056	0.056	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.021	-0.017	23.839	0.039	0.039	0.000	0.000	0.000	0.000
146	A	153	LEU	0	-0.056	-0.019	19.396	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	154	LYS	1	0.897	0.965	23.831	0.919	0.919	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.883	-0.956	22.492	-0.944	-0.944	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.851	-0.926	17.760	-1.291	-1.291	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.003	0.004	17.440	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	158	PHE	0	0.002	-0.008	11.114	0.046	0.046	0.000	0.000	0.000	0.000
152	A	159	SER	0	0.004	-0.002	14.955	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	160	PHE	0	-0.025	-0.020	8.327	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	161	TYR	0	0.006	0.011	13.594	0.156	0.156	0.000	0.000	0.000	0.000
155	A	162	TYR	0	-0.024	-0.050	7.108	0.044	0.044	0.000	0.000	0.000	0.000
156	A	163	ASN	0	0.025	0.017	13.944	0.249	0.249	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.953	0.958	13.836	1.021	1.021	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.826	-0.924	14.147	-1.143	-1.143	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.068	-0.034	11.590	-0.139	-0.139	0.000	0.000	0.000	0.000
160	A	167	GLU	-1	-1.039	-1.012	13.659	-0.854	-0.854	0.000	0.000	0.000	0.000
161	A	168	ASN	0	0.087	0.025	16.445	0.076	0.076	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.020	0.013	17.938	0.060	0.060	0.000	0.000	0.000	0.000
163	A	170	GLN	0	-0.043	-0.022	19.128	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	171	SER	0	-0.084	-0.026	18.981	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.006	0.008	18.391	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.067	0.017	14.080	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	174	GLY	0	0.057	0.004	13.952	-0.202	-0.202	0.000	0.000	0.000	0.000
168	A	175	GLN	0	-0.028	-0.017	14.912	0.141	0.141	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.016	0.031	10.127	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	177	VAL	0	-0.053	-0.012	14.680	0.204	0.204	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.007	-0.013	14.219	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.015	-0.008	17.940	0.155	0.155	0.000	0.000	0.000	0.000
173	A	180	GLY	0	0.030	0.013	19.671	0.150	0.150	0.000	0.000	0.000	0.000
174	A	181	SER	0	0.009	-0.001	19.161	-0.160	-0.160	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.858	-0.942	20.619	-1.111	-1.111	0.000	0.000	0.000	0.000
176	A	183	PRO	0	-0.028	-0.025	22.380	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.050	-0.031	24.487	0.116	0.116	0.000	0.000	0.000	0.000
178	A	185	HIS	0	-0.019	-0.006	20.020	0.032	0.032	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.029	0.017	20.929	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.954	-0.960	22.824	-0.696	-0.696	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.034	-0.016	25.213	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	189	ASN	0	-0.034	-0.031	25.867	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	190	PHE	0	0.050	0.033	19.041	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	191	HIS	0	-0.107	-0.053	20.699	0.150	0.150	0.000	0.000	0.000	0.000
185	A	192	TYR	0	-0.005	-0.006	18.288	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.000	0.012	15.267	0.124	0.124	0.000	0.000	0.000	0.000
187	A	194	ASN	0	-0.055	-0.037	15.464	-0.104	-0.104	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.009	0.011	11.361	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	196	ILE	0	-0.060	-0.014	11.401	0.082	0.082	0.000	0.000	0.000	0.000
190	A	197	LYS	1	0.892	0.954	8.052	-1.657	-1.657	0.000	0.000	0.000	0.000
191	A	198	THR	0	0.014	0.003	11.569	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.038	-0.007	9.065	0.273	0.273	0.000	0.000	0.000	0.000
193	A	200	VAL	0	0.018	-0.017	5.351	0.862	0.862	0.000	0.000	0.000	0.000
194	A	201	TRP	0	-0.022	0.001	6.929	0.187	0.187	0.000	0.000	0.000	0.000
195	A	202	GLN	0	-0.014	-0.025	5.944	-0.188	-0.188	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.007	0.000	8.501	0.129	0.129	0.000	0.000	0.000	0.000
197	A	204	GLN	0	-0.008	-0.015	11.185	0.144	0.144	0.000	0.000	0.000	0.000
198	A	205	MET	0	0.015	0.015	11.307	-0.203	-0.203	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.875	0.942	14.186	0.269	0.269	0.000	0.000	0.000	0.000
200	A	207	GLY	0	0.052	-0.019	16.398	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	208	VAL	0	0.020	-0.007	14.026	-0.110	-0.110	0.000	0.000	0.000	0.000
202	A	209	SER	0	0.005	0.000	17.321	0.071	0.071	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.003	-0.002	19.675	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	211	GLY	0	0.018	0.017	21.849	0.035	0.035	0.000	0.000	0.000	0.000
205	A	212	SER	0	-0.050	-0.029	25.076	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.015	0.001	25.838	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	214	THR	0	0.027	-0.014	22.122	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.007	0.014	22.037	0.021	0.021	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.024	-0.017	16.951	0.082	0.082	0.000	0.000	0.000	0.000
210	A	217	CYS	0	-0.088	0.036	15.642	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	218	GLU	-1	-0.831	-0.920	17.712	0.201	0.201	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.964	-0.972	19.402	0.336	0.336	0.000	0.000	0.000	0.000
213	A	220	GLY	0	-0.040	-0.002	16.880	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	221	CYS	0	-0.074	-0.042	11.796	0.086	0.086	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.001	0.004	8.613	-0.129	-0.129	0.000	0.000	0.000	0.000
216	A	223	ALA	0	0.036	0.024	7.991	0.086	0.086	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.045	-0.031	2.396	-0.646	0.079	1.360	-0.279	-1.806	0.001
218	A	225	VAL	0	0.005	0.014	5.605	-0.581	-0.581	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.740	-0.855	1.627	-37.416	-53.543	34.104	-10.265	-7.712	-0.085
220	A	227	THR	0	-0.021	-0.028	4.941	0.128	0.337	-0.001	-0.011	-0.198	0.000
221	A	228	GLY	0	0.018	0.031	2.739	0.863	1.708	0.253	-0.372	-0.727	0.000
222	A	229	ALA	0	-0.021	0.007	2.548	-2.963	0.891	2.163	-2.120	-3.897	-0.021
223	A	230	SER	0	-0.028	-0.030	3.173	-0.969	0.418	0.078	-0.482	-0.982	-0.002
224	A	231	TYR	0	-0.040	-0.024	5.170	0.327	0.503	-0.001	-0.003	-0.173	0.000
225	A	232	ILE	0	-0.024	0.016	7.823	-0.683	-0.683	0.000	0.000	0.000	0.000
226	A	233	SER	0	-0.023	-0.018	6.027	0.709	0.709	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.093	0.041	8.401	-0.274	-0.274	0.000	0.000	0.000	0.000
228	A	235	SER	0	0.027	0.006	10.207	0.255	0.255	0.000	0.000	0.000	0.000
229	A	236	THR	0	0.013	-0.062	11.128	-0.176	-0.176	0.000	0.000	0.000	0.000
230	A	237	SER	0	-0.030	0.000	13.776	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	238	SER	0	0.027	0.007	13.578	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	239	ILE	0	-0.029	0.009	12.245	-0.162	-0.162	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.941	-0.973	15.545	1.072	1.072	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.944	0.980	18.412	-0.617	-0.617	0.000	0.000	0.000	0.000
235	A	242	LEU	0	0.008	0.002	15.322	-0.057	-0.057	0.000	0.000	0.000	0.000
236	A	243	MET	0	0.007	-0.001	16.036	-0.105	-0.105	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.955	-0.957	20.211	0.367	0.367	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.033	-0.018	22.735	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.058	-0.039	19.319	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	247	GLY	0	-0.011	0.005	23.685	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	248	ALA	0	-0.030	-0.013	19.326	0.007	0.007	0.000	0.000	0.000	0.000
242	A	249	LYS	1	0.883	0.949	20.742	-0.558	-0.558	0.000	0.000	0.000	0.000
243	A	250	LYS	1	0.941	0.967	16.308	-1.596	-1.596	0.000	0.000	0.000	0.000
244	A	251	ARG	1	0.811	0.921	13.862	-0.919	-0.919	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.053	-0.036	14.136	0.027	0.027	0.000	0.000	0.000	0.000
246	A	253	PHE	0	0.018	-0.004	10.356	0.208	0.208	0.000	0.000	0.000	0.000
247	A	254	ASP	-1	-0.811	-0.898	11.203	1.184	1.184	0.000	0.000	0.000	0.000
248	A	255	TYR	0	0.055	0.011	13.331	0.058	0.058	0.000	0.000	0.000	0.000
249	A	256	VAL	0	-0.003	0.004	15.355	-0.100	-0.100	0.000	0.000	0.000	0.000
250	A	257	VAL	0	0.064	0.044	17.689	0.049	0.049	0.000	0.000	0.000	0.000
251	A	258	LYS	1	0.896	0.954	20.585	-0.213	-0.213	0.000	0.000	0.000	0.000
252	A	259	CYS	0	0.015	0.025	20.315	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	260	ASN	0	-0.025	-0.007	22.438	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	261	GLU	-1	-0.882	-0.966	24.171	0.125	0.125	0.000	0.000	0.000	0.000
255	A	262	GLY	0	-0.004	0.020	21.829	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	263	PRO	0	0.045	-0.001	22.520	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	264	THR	0	-0.045	-0.013	24.661	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.038	0.008	21.698	0.039	0.039	0.000	0.000	0.000	0.000
259	A	266	PRO	0	-0.019	-0.004	23.909	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	267	ASP	-1	-0.828	-0.923	22.856	-0.348	-0.348	0.000	0.000	0.000	0.000
261	A	268	ILE	0	-0.051	-0.033	16.904	0.077	0.077	0.000	0.000	0.000	0.000
262	A	269	SER	0	-0.007	-0.001	19.158	-0.137	-0.137	0.000	0.000	0.000	0.000
263	A	270	PHE	0	0.005	0.019	13.428	0.064	0.064	0.000	0.000	0.000	0.000
264	A	271	HIS	0	0.010	0.006	16.769	-0.103	-0.103	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.005	-0.014	13.030	0.051	0.051	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.010	-0.014	16.957	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	274	GLY	0	-0.079	-0.020	19.048	0.003	0.003	0.000	0.000	0.000	0.000
268	A	275	LYS	1	0.930	0.954	20.698	0.483	0.483	0.000	0.000	0.000	0.000
269	A	276	GLU	-1	-0.879	-0.940	20.065	-0.288	-0.288	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.025	-0.005	17.335	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	278	THR	0	-0.011	-0.008	18.562	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.034	-0.015	15.638	-0.097	-0.097	0.000	0.000	0.000	0.000
273	A	280	THR	0	0.015	0.001	20.205	0.102	0.102	0.000	0.000	0.000	0.000
274	A	281	SER	0	0.033	0.021	20.077	-0.087	-0.087	0.000	0.000	0.000	0.000
275	A	282	ALA	0	0.000	-0.012	18.893	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	283	ASP	-1	-0.867	-0.935	17.369	-0.917	-0.917	0.000	0.000	0.000	0.000
277	A	284	TYR	0	-0.043	-0.046	14.622	-0.157	-0.157	0.000	0.000	0.000	0.000
278	A	285	VAL	0	-0.002	0.013	14.946	0.135	0.135	0.000	0.000	0.000	0.000
279	A	286	PHE	0	-0.003	0.010	9.209	-0.069	-0.069	0.000	0.000	0.000	0.000
280	A	287	GLN	0	-0.018	-0.018	14.812	0.077	0.077	0.000	0.000	0.000	0.000
281	A	288	GLU	-1	-0.921	-0.955	15.340	-0.200	-0.200	0.000	0.000	0.000	0.000
282	A	289	SER	0	0.033	-0.012	18.392	0.079	0.079	0.000	0.000	0.000	0.000
283	A	290	TYR	0	0.068	0.023	21.885	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.066	-0.024	24.670	0.038	0.038	0.000	0.000	0.000	0.000
285	A	292	SER	0	0.040	0.014	24.763	0.007	0.007	0.000	0.000	0.000	0.000
286	A	293	LYS	1	0.908	0.940	26.401	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.918	0.962	21.019	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	295	LEU	0	0.002	-0.018	18.668	0.021	0.021	0.000	0.000	0.000	0.000
289	A	296	CYS	0	0.042	0.040	16.774	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	297	THR	0	-0.005	-0.005	11.366	0.034	0.034	0.000	0.000	0.000	0.000
291	A	298	LEU	0	0.047	0.028	13.918	-0.153	-0.153	0.000	0.000	0.000	0.000
292	A	299	ALA	0	-0.038	-0.019	10.676	0.122	0.122	0.000	0.000	0.000	0.000
293	A	300	ILE	0	0.009	-0.025	11.610	-0.258	-0.258	0.000	0.000	0.000	0.000
294	A	301	HIS	0	-0.012	-0.016	8.054	0.353	0.353	0.000	0.000	0.000	0.000
295	A	302	ALA	0	0.011	0.020	10.621	-0.146	-0.146	0.000	0.000	0.000	0.000
296	A	303	MET	0	0.018	0.007	5.508	0.305	0.545	-0.001	-0.016	-0.222	0.000
297	A	304	ASP	-1	-0.837	-0.883	7.745	1.949	1.949	0.000	0.000	0.000	0.000
298	A	305	ILE	0	-0.036	-0.005	2.297	-0.243	0.728	1.708	-0.358	-2.321	0.000
299	A	306	PRO	0	0.012	0.005	4.722	-1.298	-1.063	-0.001	-0.005	-0.229	0.000
300	A	307	PRO	0	0.034	0.042	5.762	0.401	0.401	0.000	0.000	0.000	0.000
301	A	308	PRO	0	-0.027	-0.033	5.476	0.183	0.183	0.000	0.000	0.000	0.000
302	A	309	THR	0	-0.013	-0.015	2.807	-1.982	-1.096	0.218	-0.212	-0.891	0.002
303	A	310	GLY	0	0.002	0.020	5.307	-0.733	-0.685	-0.001	-0.006	-0.042	0.000
304	A	311	PRO	0	-0.003	-0.030	6.175	-0.167	-0.167	0.000	0.000	0.000	0.000
305	A	312	THR	0	-0.028	-0.039	4.352	-0.308	-0.183	0.000	-0.011	-0.114	0.000
306	A	313	TRP	0	0.027	0.024	6.478	0.222	0.222	0.000	0.000	0.000	0.000
307	A	314	ALA	0	0.001	0.020	3.870	-0.250	-0.085	0.003	-0.034	-0.134	0.000
308	A	315	LEU	0	-0.009	-0.016	5.579	0.444	0.444	0.000	0.000	0.000	0.000
309	A	316	GLY	0	0.102	0.049	6.946	-0.883	-0.883	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.043	0.016	7.546	0.817	0.817	0.000	0.000	0.000	0.000
311	A	318	THR	0	-0.069	-0.038	9.499	0.328	0.328	0.000	0.000	0.000	0.000
312	A	319	PHE	0	-0.032	-0.012	11.306	0.383	0.383	0.000	0.000	0.000	0.000
313	A	320	ILE	0	-0.017	-0.013	9.069	0.150	0.150	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.814	0.930	9.390	2.293	2.293	0.000	0.000	0.000	0.000
315	A	322	LYS	1	0.893	0.973	14.684	1.017	1.017	0.000	0.000	0.000	0.000
316	A	323	PHE	0	-0.045	-0.030	15.964	0.235	0.235	0.000	0.000	0.000	0.000
317	A	324	TYR	0	0.108	0.066	15.367	-0.298	-0.298	0.000	0.000	0.000	0.000
318	A	325	THR	0	-0.025	-0.027	12.305	0.074	0.074	0.000	0.000	0.000	0.000
319	A	326	GLU	-1	-0.881	-0.941	14.689	-1.482	-1.482	0.000	0.000	0.000	0.000
320	A	327	PHE	0	-0.032	-0.023	9.063	0.006	0.006	0.000	0.000	0.000	0.000
321	A	328	ASP	-1	-0.771	-0.926	14.404	-0.930	-0.930	0.000	0.000	0.000	0.000
322	A	329	ARG	1	0.870	0.936	12.186	1.542	1.542	0.000	0.000	0.000	0.000
323	A	330	ARG	1	0.924	0.991	16.358	0.776	0.776	0.000	0.000	0.000	0.000
324	A	331	ASN	0	-0.074	-0.055	19.481	0.078	0.078	0.000	0.000	0.000	0.000
325	A	332	ASN	0	0.012	0.006	14.980	0.033	0.033	0.000	0.000	0.000	0.000
326	A	333	ARG	1	0.913	0.973	15.796	0.888	0.888	0.000	0.000	0.000	0.000
327	A	334	ILE	0	0.059	0.030	10.424	-0.137	-0.137	0.000	0.000	0.000	0.000
328	A	335	GLY	0	-0.007	0.010	14.820	0.189	0.189	0.000	0.000	0.000	0.000
329	A	336	PHE	0	-0.019	-0.012	11.915	-0.182	-0.182	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.032	0.008	17.733	0.176	0.176	0.000	0.000	0.000	0.000
331	A	338	LEU	0	-0.033	-0.017	19.568	-0.128	-0.128	0.000	0.000	0.000	0.000
332	A	339	ALA	0	0.020	0.002	18.455	0.023	0.023	0.000	0.000	0.000	0.000
333	A	340	ARG	0	-0.031	0.015	20.574	-0.175	-0.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:402:R32 )