FMO DATABASE

FMODB ID: P376L

Calculation Name: 3VSX-B-Xray39

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: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

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	334
LigandCharge	R32=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5244355.072791
FMO2-HF: Nuclear repulsion	5113023.433846
FMO2-HF: Total energy	-131331.638945
FMO2-MP2: Total energy	-131711.2921

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.
-404.723	-374.454	114.437	-47.739	-96.969	0.310

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

Summations of interaction energy for fragment #334(B: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.
-404.723	-374.454	114.437	-47.739	-96.969	-0.31

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.689 / q_NPA : 0.855

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	B	8	SER	1	0.748	0.853	19.207	15.323	15.323	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.048	0.033	17.988	-0.617	-0.617	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.019	0.002	12.738	0.703	0.703	0.000	0.000	0.000	0.000
4	B	11	ILE	0	-0.001	0.008	14.961	-0.736	-0.736	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.041	-0.023	10.163	-0.803	-0.803	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.017	0.011	10.869	1.772	1.772	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.030	-0.019	9.515	-3.677	-3.677	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.067	0.032	5.339	2.098	2.098	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.003	-0.011	6.823	-2.215	-2.215	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.786	-0.892	8.161	-21.234	-21.234	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.129	-0.063	3.479	-2.650	-2.374	0.005	-0.045	-0.236	0.000
12	B	19	GLN	0	0.020	0.025	2.493	-10.472	-8.131	3.277	-1.596	-4.023	-0.009
13	B	20	TYR	0	0.061	0.047	4.663	3.420	3.551	0.000	-0.013	-0.117	0.000
14	B	21	TYR	0	0.013	-0.006	7.239	-2.962	-2.962	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.076	0.056	8.848	2.306	2.306	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.927	-0.979	10.754	-20.933	-20.933	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.066	-0.024	11.326	0.213	0.213	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.032	-0.017	14.104	0.386	0.386	0.000	0.000	0.000	0.000
19	B	26	ILE	0	0.013	0.012	13.109	-0.307	-0.307	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.058	0.022	17.631	0.422	0.422	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.122	-0.027	21.001	0.147	0.147	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.086	-0.007	24.452	0.330	0.330	0.000	0.000	0.000	0.000
23	B	30	PRO	0	-0.019	-0.006	20.184	-0.252	-0.252	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.008	0.012	18.006	-0.180	-0.180	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.042	-0.042	16.253	-0.511	-0.511	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.001	0.003	11.203	0.466	0.466	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.986	1.015	10.006	18.824	18.824	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.002	0.003	6.795	-0.897	-0.897	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.049	0.031	1.984	1.475	-0.975	5.868	-0.770	-2.648	-0.005
30	B	37	PHE	0	0.003	-0.014	4.611	-1.219	-1.024	-0.001	-0.014	-0.180	0.000
31	B	38	ASP	-1	-0.685	-0.792	1.602	-148.928	-154.898	30.694	-13.837	-10.887	-0.142
32	B	39	THR	0	-0.032	-0.011	4.380	1.166	1.500	0.000	-0.042	-0.293	0.000
33	B	40	GLY	0	0.031	0.025	2.289	6.783	6.472	4.552	-2.113	-2.128	0.010
34	B	41	SER	0	-0.071	-0.048	2.144	4.055	8.562	7.215	-3.397	-8.325	-0.024
35	B	42	SER	0	0.026	-0.012	2.674	3.220	0.859	0.080	3.482	-1.200	-0.002
36	B	43	ASN	0	-0.027	-0.009	4.352	0.493	0.748	0.000	-0.019	-0.236	0.000
37	B	44	VAL	0	0.046	0.028	6.610	-2.394	-2.394	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.032	-0.008	3.614	3.453	4.008	0.006	-0.068	-0.493	0.000
39	B	46	VAL	0	0.041	0.023	7.946	-1.799	-1.799	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.013	0.009	8.555	0.847	0.847	0.000	0.000	0.000	0.000
41	B	48	SER	0	-0.011	-0.037	11.133	0.987	0.987	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.015	0.007	14.734	0.160	0.160	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.842	0.924	17.942	12.915	12.915	0.000	0.000	0.000	0.000
44	B	51	CYS	0	0.011	0.026	14.589	-0.234	-0.234	0.000	0.000	0.000	0.000
45	B	52	SER	0	-0.023	0.009	16.897	0.608	0.608	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.999	0.975	16.689	12.413	12.413	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.005	0.002	18.126	0.199	0.199	0.000	0.000	0.000	0.000
48	B	55	TYR	0	-0.008	0.006	12.723	-0.106	-0.106	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.012	-0.030	11.685	-0.079	-0.079	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.025	-0.003	8.663	0.147	0.147	0.000	0.000	0.000	0.000
51	B	58	CYS	0	-0.003	-0.003	10.462	-0.463	-0.463	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.077	-0.028	12.888	0.446	0.446	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.054	-0.048	10.903	0.813	0.813	0.000	0.000	0.000	0.000
54	B	61	HIS	0	0.016	0.031	6.594	-0.131	-0.131	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.873	0.960	12.102	16.123	16.123	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.042	-0.035	13.012	-0.691	-0.691	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.019	-0.004	14.551	0.708	0.708	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.788	-0.908	16.294	-12.102	-12.102	0.000	0.000	0.000	0.000
59	B	66	ALA	0	0.007	-0.001	19.814	0.358	0.358	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.125	-0.061	21.289	0.501	0.501	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.924	-0.954	22.836	-10.888	-10.888	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.143	-0.071	21.921	0.186	0.186	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.031	-0.031	24.037	0.021	0.021	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.057	-0.042	23.270	0.334	0.334	0.000	0.000	0.000	0.000
65	B	72	TYR	0	0.025	0.025	20.216	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.877	0.940	22.202	12.000	12.000	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.040	0.025	21.192	-0.592	-0.592	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.808	0.910	17.616	14.104	14.104	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.022	-0.006	18.467	0.524	0.524	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.032	-0.009	13.989	0.273	0.273	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.872	-0.926	14.016	-15.579	-15.579	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.053	-0.030	7.844	-0.344	-0.344	0.000	0.000	0.000	0.000
73	B	80	THR	0	-0.004	-0.002	7.247	0.581	0.581	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.046	-0.020	4.350	-1.331	-1.035	0.000	-0.016	-0.279	0.000
75	B	82	ARG	1	0.966	0.973	3.544	21.655	22.365	0.009	-0.123	-0.596	0.000
76	B	83	TYR	0	0.063	0.019	2.022	-13.021	-5.697	10.850	-5.878	-12.296	-0.017
77	B	84	SER	0	0.003	-0.009	1.825	-8.148	-12.600	11.920	-1.212	-6.256	0.021
78	B	85	THR	0	-0.018	-0.003	2.198	-7.442	-5.662	2.822	-1.713	-2.889	0.015
79	B	86	GLY	0	0.052	0.014	5.030	2.238	2.547	-0.001	-0.011	-0.297	0.000
80	B	87	THR	0	-0.078	-0.054	5.890	-0.922	-0.922	0.000	0.000	0.000	0.000
81	B	88	VAL	0	0.012	0.035	6.161	1.432	1.432	0.000	0.000	0.000	0.000
82	B	89	SER	0	0.015	-0.005	8.725	-1.390	-1.390	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.068	0.033	11.434	0.228	0.228	0.000	0.000	0.000	0.000
84	B	91	PHE	0	0.015	0.036	13.344	0.257	0.257	0.000	0.000	0.000	0.000
85	B	92	LEU	0	-0.039	-0.028	11.161	-0.596	-0.596	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.009	-0.013	14.676	1.439	1.439	0.000	0.000	0.000	0.000
87	B	94	GLN	0	0.021	0.003	16.257	-0.422	-0.422	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.695	-0.800	18.691	-12.916	-12.916	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.056	-0.022	19.265	-0.635	-0.635	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.054	0.014	13.520	-0.199	-0.199	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.075	-0.043	17.341	0.580	0.580	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.059	0.022	13.813	-0.672	-0.672	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.098	0.050	16.146	0.541	0.541	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.057	-0.011	18.056	0.588	0.588	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.015	-0.007	19.063	0.758	0.758	0.000	0.000	0.000	0.000
96	B	103	THR	0	-0.003	-0.001	19.514	-0.446	-0.446	0.000	0.000	0.000	0.000
97	B	104	VAL	0	0.013	0.010	17.386	0.378	0.378	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.030	-0.010	19.362	-0.320	-0.320	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.004	-0.011	12.359	0.282	0.282	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.044	-0.004	13.677	0.834	0.834	0.000	0.000	0.000	0.000
101	B	108	PHE	0	-0.009	-0.007	11.902	-1.435	-1.435	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.036	0.001	11.345	1.343	1.343	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.793	-0.865	11.643	-16.472	-16.472	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.033	-0.012	8.346	0.678	0.678	0.000	0.000	0.000	0.000
105	B	112	THR	0	-0.015	-0.025	11.766	0.407	0.407	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.914	-0.962	12.571	-14.887	-14.887	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.017	0.007	7.727	-1.382	-1.382	0.000	0.000	0.000	0.000
108	B	115	PRO	0	-0.015	0.007	7.405	1.099	1.099	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.048	0.002	7.554	-0.681	-0.681	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.013	0.034	6.703	-0.693	-0.693	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.007	-0.038	3.054	-1.353	-0.235	0.983	-0.386	-1.715	0.003
112	B	119	PHE	0	0.098	0.006	2.759	-5.178	-2.365	1.872	-1.016	-3.670	-0.005
113	B	120	MET	0	-0.017	0.037	4.688	-0.403	-0.313	0.002	0.002	-0.094	0.000
114	B	121	LEU	0	-0.087	-0.028	2.865	0.593	1.328	0.073	-0.124	-0.684	0.000
115	B	122	ALA	0	-0.046	-0.012	2.612	-5.562	-3.349	0.730	-0.863	-2.080	-0.003
116	B	123	GLU	-1	-0.899	-0.956	3.495	-18.832	-18.639	0.040	0.055	-0.287	0.000
117	B	124	PHE	0	-0.108	-0.045	2.260	-4.911	-1.603	4.194	-1.522	-5.979	-0.005
118	B	125	ASP	-1	-0.787	-0.903	7.272	-20.386	-20.386	0.000	0.000	0.000	0.000
119	B	126	GLY	0	-0.003	-0.029	5.624	0.469	0.469	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.057	-0.010	2.340	-4.457	-4.229	3.100	-0.501	-2.827	-0.004
121	B	128	VAL	0	0.012	0.002	4.726	4.629	4.765	-0.001	-0.013	-0.123	0.000
122	B	129	GLY	0	-0.031	-0.015	5.762	-2.775	-2.775	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.063	-0.038	6.455	5.812	5.812	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.029	0.018	5.333	2.470	2.470	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.032	0.000	6.385	2.182	2.182	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.060	0.013	6.053	-1.615	-1.615	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.919	-0.960	7.416	-19.171	-19.171	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.074	-0.020	2.555	-5.339	-2.407	0.891	-1.370	-2.454	0.019
129	B	136	ALA	0	-0.010	0.000	2.969	-7.485	-6.321	0.140	-0.640	-0.664	-0.006
130	B	137	ILE	0	-0.054	-0.020	2.409	2.930	3.248	1.232	-0.228	-1.322	0.000
131	B	138	GLY	0	0.032	0.005	6.048	0.350	0.350	0.000	0.000	0.000	0.000
132	B	139	ARG	1	0.890	0.934	9.015	17.568	17.568	0.000	0.000	0.000	0.000
133	B	140	VAL	0	-0.007	0.011	9.480	1.115	1.115	0.000	0.000	0.000	0.000
134	B	141	THR	0	-0.002	-0.008	9.201	-1.323	-1.323	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.057	0.049	7.655	-0.025	-0.025	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.076	0.031	9.945	1.500	1.500	0.000	0.000	0.000	0.000
137	B	144	PHE	0	0.012	0.000	12.089	1.398	1.398	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.835	-0.905	11.349	-19.069	-19.069	0.000	0.000	0.000	0.000
139	B	146	ASN	0	0.002	-0.011	14.250	2.024	2.024	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.007	0.001	15.978	1.034	1.034	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.033	-0.005	16.818	1.007	1.007	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.036	-0.027	18.015	0.982	0.982	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.085	-0.043	20.500	0.361	0.361	0.000	0.000	0.000	0.000
144	B	151	GLY	0	-0.025	-0.002	22.687	0.531	0.531	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.032	-0.021	23.353	0.384	0.384	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.045	-0.016	19.195	0.115	0.115	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.926	0.956	23.458	12.549	12.549	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.912	-0.949	22.286	-13.531	-13.531	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.817	-0.912	17.020	-17.448	-17.448	0.000	0.000	0.000	0.000
150	B	157	VAL	0	-0.003	0.001	17.468	-0.590	-0.590	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.007	-0.011	10.946	0.568	0.568	0.000	0.000	0.000	0.000
152	B	159	SER	0	0.021	0.003	15.027	-0.864	-0.864	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.043	-0.045	8.347	-0.425	-0.425	0.000	0.000	0.000	0.000
154	B	161	TYR	0	0.016	0.021	13.520	0.358	0.358	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.044	-0.044	7.104	0.196	0.196	0.000	0.000	0.000	0.000
156	B	163	ASN	0	0.036	0.013	13.406	0.851	0.851	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.888	0.927	13.173	15.274	15.274	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.802	-0.913	13.681	-15.211	-15.211	0.000	0.000	0.000	0.000
159	B	166	SER	0	-0.042	-0.007	12.134	-0.645	-0.645	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.844	-0.936	13.339	-16.588	-16.588	0.000	0.000	0.000	0.000
161	B	168	ASN	0	-0.066	-0.034	15.978	1.128	1.128	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.131	-0.049	17.676	0.473	0.473	0.000	0.000	0.000	0.000
163	B	170	GLN	0	0.004	0.000	18.573	-0.536	-0.536	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.087	-0.035	18.496	-0.295	-0.295	0.000	0.000	0.000	0.000
165	B	172	LEU	0	0.020	0.028	17.315	-0.352	-0.352	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.075	0.034	13.833	-0.213	-0.213	0.000	0.000	0.000	0.000
167	B	174	GLY	0	0.057	0.004	13.361	-1.186	-1.186	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.036	-0.023	14.676	0.874	0.874	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.018	0.034	9.982	-0.504	-0.504	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.030	-0.012	14.354	1.404	1.404	0.000	0.000	0.000	0.000
171	B	178	LEU	0	-0.005	-0.016	13.808	-0.287	-0.287	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.002	-0.018	17.607	1.035	1.035	0.000	0.000	0.000	0.000
173	B	180	GLY	0	0.049	0.023	19.665	0.892	0.892	0.000	0.000	0.000	0.000
174	B	181	SER	0	0.018	0.023	19.335	-0.891	-0.891	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.860	-0.933	20.515	-13.439	-13.439	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.041	-0.032	22.274	-0.286	-0.286	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.056	-0.049	24.017	1.041	1.041	0.000	0.000	0.000	0.000
178	B	185	HIS	0	0.011	0.022	19.878	0.205	0.205	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.007	0.009	21.018	-0.578	-0.578	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.940	-0.950	22.866	-11.824	-11.824	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.051	-0.025	25.338	-0.230	-0.230	0.000	0.000	0.000	0.000
182	B	189	ASN	0	-0.041	-0.037	26.100	-0.088	-0.088	0.000	0.000	0.000	0.000
183	B	190	PHE	0	0.014	0.012	19.000	-0.194	-0.194	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.023	-0.004	21.354	0.789	0.789	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.061	-0.049	18.797	-0.337	-0.337	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.055	-0.016	15.339	0.849	0.849	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.007	-0.012	16.118	-1.098	-1.098	0.000	0.000	0.000	0.000
188	B	195	LEU	0	-0.015	0.003	11.564	-0.329	-0.329	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.055	-0.018	11.227	1.114	1.114	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.936	0.957	9.800	18.580	18.580	0.000	0.000	0.000	0.000
191	B	198	THR	0	-0.005	-0.009	11.705	-1.145	-1.145	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.036	0.014	9.109	0.549	0.549	0.000	0.000	0.000	0.000
193	B	200	VAL	0	-0.004	-0.016	5.258	-1.709	-1.709	0.000	0.000	0.000	0.000
194	B	201	TRP	0	0.006	0.002	7.100	2.906	2.906	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.054	-0.036	6.341	-1.294	-1.294	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.013	0.000	9.026	1.973	1.973	0.000	0.000	0.000	0.000
197	B	204	GLN	0	0.001	-0.009	11.429	-0.249	-0.249	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.046	-0.004	11.745	-0.036	-0.036	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.765	0.870	14.637	14.184	14.184	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.093	0.030	17.935	0.433	0.433	0.000	0.000	0.000	0.000
201	B	208	VAL	0	0.015	0.012	14.656	-0.423	-0.423	0.000	0.000	0.000	0.000
202	B	209	SER	0	-0.005	-0.003	17.975	0.569	0.569	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.004	0.007	20.138	-0.515	-0.515	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.035	0.019	22.631	0.502	0.502	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.032	-0.012	26.128	-0.055	-0.055	0.000	0.000	0.000	0.000
206	B	213	SER	0	0.004	-0.037	26.036	0.427	0.427	0.000	0.000	0.000	0.000
207	B	214	THR	0	0.002	-0.011	21.927	-0.542	-0.542	0.000	0.000	0.000	0.000
208	B	215	LEU	0	-0.005	0.026	22.041	0.056	0.056	0.000	0.000	0.000	0.000
209	B	216	LEU	0	-0.011	0.000	17.187	-0.105	-0.105	0.000	0.000	0.000	0.000
210	B	217	CYS	0	-0.112	-0.042	15.415	-0.537	-0.537	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.893	-0.939	17.420	-11.106	-11.106	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.951	-0.971	19.912	-11.236	-11.236	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.017	0.002	17.079	-0.125	-0.125	0.000	0.000	0.000	0.000
214	B	221	CYS	0	-0.064	-0.024	12.417	-0.420	-0.420	0.000	0.000	0.000	0.000
215	B	222	LEU	0	-0.011	0.002	8.250	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	223	ALA	0	0.053	0.032	8.204	-0.568	-0.568	0.000	0.000	0.000	0.000
217	B	224	LEU	0	0.002	0.002	2.191	2.108	0.097	4.905	-0.574	-2.321	0.000
218	B	225	VAL	0	0.026	0.023	6.173	-1.308	-1.308	0.000	0.000	0.000	0.000
219	B	226	ASP	-1	-0.776	-0.874	1.876	-134.193	-130.482	10.881	-7.496	-7.097	-0.102
220	B	227	THR	0	0.026	-0.026	5.177	-4.001	-3.794	-0.001	-0.010	-0.197	0.000
221	B	228	GLY	0	0.023	0.030	2.475	6.471	7.483	0.601	-0.572	-1.040	-0.001
222	B	229	ALA	0	-0.064	-0.024	2.313	-25.322	-20.002	2.467	-3.586	-4.201	-0.050
223	B	230	SER	0	-0.017	-0.032	2.602	6.959	8.433	0.408	-0.550	-1.332	-0.004
224	B	231	TYR	0	-0.005	-0.014	5.010	4.026	4.203	-0.001	-0.005	-0.171	0.000
225	B	232	ILE	0	-0.017	0.021	8.041	-3.535	-3.535	0.000	0.000	0.000	0.000
226	B	233	SER	0	-0.032	-0.023	6.451	1.290	1.290	0.000	0.000	0.000	0.000
227	B	234	GLY	0	0.092	0.033	8.800	0.046	0.046	0.000	0.000	0.000	0.000
228	B	235	SER	0	0.017	0.016	9.806	-0.446	-0.446	0.000	0.000	0.000	0.000
229	B	236	THR	0	-0.003	-0.051	11.066	0.393	0.393	0.000	0.000	0.000	0.000
230	B	237	SER	0	-0.015	-0.003	13.617	0.596	0.596	0.000	0.000	0.000	0.000
231	B	238	SER	0	-0.025	-0.025	13.121	0.773	0.773	0.000	0.000	0.000	0.000
232	B	239	ILE	0	-0.018	-0.011	12.067	0.446	0.446	0.000	0.000	0.000	0.000
233	B	240	GLU	-1	-0.925	-0.959	15.429	-12.868	-12.868	0.000	0.000	0.000	0.000
234	B	241	LYS	1	0.973	0.991	18.593	13.084	13.084	0.000	0.000	0.000	0.000
235	B	242	LEU	0	0.023	0.022	15.823	0.388	0.388	0.000	0.000	0.000	0.000
236	B	243	MET	0	-0.022	-0.023	16.539	0.555	0.555	0.000	0.000	0.000	0.000
237	B	244	GLU	-1	-0.958	-0.957	20.482	-10.834	-10.834	0.000	0.000	0.000	0.000
238	B	245	ALA	0	-0.068	-0.033	22.424	0.479	0.479	0.000	0.000	0.000	0.000
239	B	246	LEU	0	-0.074	-0.044	20.108	0.335	0.335	0.000	0.000	0.000	0.000
240	B	247	GLY	0	0.017	0.031	24.033	0.329	0.329	0.000	0.000	0.000	0.000
241	B	248	ALA	0	-0.047	-0.026	20.151	0.066	0.066	0.000	0.000	0.000	0.000
242	B	249	LYS	1	0.887	0.937	21.514	11.974	11.974	0.000	0.000	0.000	0.000
243	B	250	LYS	1	0.939	0.968	16.630	14.451	14.451	0.000	0.000	0.000	0.000
244	B	251	ARG	1	0.900	0.937	15.590	14.484	14.484	0.000	0.000	0.000	0.000
245	B	252	LEU	0	0.044	0.032	14.010	0.386	0.386	0.000	0.000	0.000	0.000
246	B	253	PHE	0	-0.005	-0.019	10.464	0.209	0.209	0.000	0.000	0.000	0.000
247	B	254	ASP	-1	-0.871	-0.907	11.928	-18.325	-18.325	0.000	0.000	0.000	0.000
248	B	255	TYR	0	0.009	-0.009	14.399	0.818	0.818	0.000	0.000	0.000	0.000
249	B	256	VAL	0	-0.041	-0.031	16.280	-0.336	-0.336	0.000	0.000	0.000	0.000
250	B	257	VAL	0	0.074	0.045	18.788	0.339	0.339	0.000	0.000	0.000	0.000
251	B	258	LYS	1	0.840	0.936	21.752	9.680	9.680	0.000	0.000	0.000	0.000
252	B	259	CYS	0	0.003	-0.040	21.069	-0.174	-0.174	0.000	0.000	0.000	0.000
253	B	260	ASN	0	0.040	-0.008	23.146	-0.349	-0.349	0.000	0.000	0.000	0.000
254	B	261	GLU	-1	-0.853	-0.955	25.642	-9.962	-9.962	0.000	0.000	0.000	0.000
255	B	262	GLY	0	0.048	0.077	22.471	-0.067	-0.067	0.000	0.000	0.000	0.000
256	B	263	PRO	0	-0.043	-0.043	23.231	-0.109	-0.109	0.000	0.000	0.000	0.000
257	B	264	THR	0	-0.104	-0.050	25.800	0.268	0.268	0.000	0.000	0.000	0.000
258	B	265	LEU	0	-0.032	-0.013	21.395	0.111	0.111	0.000	0.000	0.000	0.000
259	B	266	PRO	0	0.006	0.023	24.428	0.067	0.067	0.000	0.000	0.000	0.000
260	B	267	ASP	-1	-0.816	-0.904	23.679	-12.898	-12.898	0.000	0.000	0.000	0.000
261	B	268	ILE	0	-0.039	-0.020	17.627	0.130	0.130	0.000	0.000	0.000	0.000
262	B	269	SER	0	-0.032	-0.015	20.100	-0.491	-0.491	0.000	0.000	0.000	0.000
263	B	270	PHE	0	0.016	0.005	13.433	-0.170	-0.170	0.000	0.000	0.000	0.000
264	B	271	HIS	0	0.087	0.060	17.352	-0.045	-0.045	0.000	0.000	0.000	0.000
265	B	272	LEU	0	-0.005	-0.022	13.941	-0.381	-0.381	0.000	0.000	0.000	0.000
266	B	273	GLY	0	0.050	0.021	17.645	0.351	0.351	0.000	0.000	0.000	0.000
267	B	274	GLY	0	-0.042	-0.026	20.004	0.390	0.390	0.000	0.000	0.000	0.000
268	B	275	LYS	1	0.889	0.960	21.804	14.389	14.389	0.000	0.000	0.000	0.000
269	B	276	GLU	-1	-0.851	-0.947	20.916	-13.930	-13.930	0.000	0.000	0.000	0.000
270	B	277	TYR	0	-0.041	-0.026	17.852	0.418	0.418	0.000	0.000	0.000	0.000
271	B	278	THR	0	0.003	0.007	19.102	-0.683	-0.683	0.000	0.000	0.000	0.000
272	B	279	LEU	0	0.013	0.002	16.150	-0.396	-0.396	0.000	0.000	0.000	0.000
273	B	280	THR	0	0.024	0.025	20.642	0.384	0.384	0.000	0.000	0.000	0.000
274	B	281	SER	0	0.030	0.003	20.263	-0.726	-0.726	0.000	0.000	0.000	0.000
275	B	282	ALA	0	-0.013	-0.015	19.398	-0.434	-0.434	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.836	-0.907	17.305	-15.817	-15.817	0.000	0.000	0.000	0.000
277	B	284	TYR	0	-0.028	-0.031	15.009	-1.339	-1.339	0.000	0.000	0.000	0.000
278	B	285	VAL	0	0.010	0.015	15.394	-0.454	-0.454	0.000	0.000	0.000	0.000
279	B	286	PHE	0	0.013	0.020	9.321	0.186	0.186	0.000	0.000	0.000	0.000
280	B	287	GLN	0	0.023	-0.031	15.231	0.415	0.415	0.000	0.000	0.000	0.000
281	B	288	GLU	-1	-0.918	-0.944	15.895	-14.348	-14.348	0.000	0.000	0.000	0.000
282	B	289	SER	0	-0.054	-0.047	19.215	0.769	0.769	0.000	0.000	0.000	0.000
283	B	290	TYR	0	0.065	0.036	22.742	-0.267	-0.267	0.000	0.000	0.000	0.000
284	B	291	SER	0	0.017	0.010	25.150	0.458	0.458	0.000	0.000	0.000	0.000
285	B	292	SER	0	0.039	0.020	25.904	-0.212	-0.212	0.000	0.000	0.000	0.000
286	B	293	LYS	1	0.928	0.944	27.601	8.715	8.715	0.000	0.000	0.000	0.000
287	B	294	LYS	1	0.906	0.953	21.585	10.459	10.459	0.000	0.000	0.000	0.000
288	B	295	LEU	0	-0.010	-0.010	20.372	0.185	0.185	0.000	0.000	0.000	0.000
289	B	296	CYS	0	0.010	0.102	18.184	0.129	0.129	0.000	0.000	0.000	0.000
290	B	297	THR	0	0.008	0.013	12.409	0.268	0.268	0.000	0.000	0.000	0.000
291	B	298	LEU	0	0.040	0.014	14.192	0.333	0.333	0.000	0.000	0.000	0.000
292	B	299	ALA	0	-0.039	0.000	10.969	-1.018	-1.018	0.000	0.000	0.000	0.000
293	B	300	ILE	0	0.011	-0.021	11.448	-1.836	-1.836	0.000	0.000	0.000	0.000
294	B	301	HIS	0	-0.024	-0.017	8.498	1.094	1.094	0.000	0.000	0.000	0.000
295	B	302	ALA	0	0.008	0.010	10.327	-1.628	-1.628	0.000	0.000	0.000	0.000
296	B	303	MET	0	0.030	0.013	4.732	-3.497	-3.254	-0.001	-0.026	-0.216	0.000
297	B	304	ASP	-1	-0.828	-0.859	6.780	-20.016	-20.016	0.000	0.000	0.000	0.000
298	B	305	ILE	0	-0.032	-0.007	2.117	-0.712	-1.175	4.158	-0.604	-3.091	-0.001
299	B	306	PRO	0	0.029	0.005	4.109	1.390	1.779	0.000	-0.028	-0.361	0.000
300	B	307	PRO	0	0.000	0.022	5.138	-0.971	-0.854	-0.001	-0.002	-0.114	0.000
301	B	308	PRO	0	-0.055	-0.039	4.792	-0.277	-0.138	-0.001	-0.006	-0.132	0.000
302	B	309	THR	0	0.020	0.000	2.722	-0.225	0.770	0.470	-0.252	-1.212	0.002
303	B	310	GLY	0	0.018	0.013	4.842	-0.926	-0.857	-0.001	-0.012	-0.056	0.000
304	B	311	PRO	0	0.025	-0.013	5.703	1.381	1.381	0.000	0.000	0.000	0.000
305	B	312	THR	0	-0.064	-0.034	4.010	0.518	0.691	0.001	-0.025	-0.150	0.000
306	B	313	TRP	0	0.050	0.031	6.550	-1.256	-1.256	0.000	0.000	0.000	0.000
307	B	314	ALA	0	-0.031	-0.019	4.872	-1.487	-1.487	0.000	0.000	0.000	0.000
308	B	315	LEU	0	-0.012	-0.025	6.481	2.253	2.253	0.000	0.000	0.000	0.000
309	B	316	GLY	0	0.057	0.031	7.138	-2.076	-2.076	0.000	0.000	0.000	0.000
310	B	317	ALA	0	0.036	0.010	7.079	5.062	5.062	0.000	0.000	0.000	0.000
311	B	318	THR	0	-0.038	-0.025	9.053	2.260	2.260	0.000	0.000	0.000	0.000
312	B	319	PHE	0	0.001	0.000	11.469	2.353	2.353	0.000	0.000	0.000	0.000
313	B	320	ILE	0	-0.014	-0.001	8.844	1.495	1.495	0.000	0.000	0.000	0.000
314	B	321	ARG	1	0.835	0.936	8.720	25.998	25.998	0.000	0.000	0.000	0.000
315	B	322	LYS	1	0.786	0.887	14.051	16.938	16.938	0.000	0.000	0.000	0.000
316	B	323	PHE	0	-0.057	-0.038	16.057	1.825	1.825	0.000	0.000	0.000	0.000
317	B	324	TYR	0	0.121	0.074	15.514	-1.807	-1.807	0.000	0.000	0.000	0.000
318	B	325	THR	0	-0.019	-0.031	12.553	0.138	0.138	0.000	0.000	0.000	0.000
319	B	326	GLU	-1	-0.841	-0.913	15.139	-16.825	-16.825	0.000	0.000	0.000	0.000
320	B	327	PHE	0	-0.031	-0.022	9.729	-0.063	-0.063	0.000	0.000	0.000	0.000
321	B	328	ASP	-1	-0.744	-0.909	14.867	-14.837	-14.837	0.000	0.000	0.000	0.000
322	B	329	ARG	1	0.843	0.901	11.888	19.524	19.524	0.000	0.000	0.000	0.000
323	B	330	ARG	1	0.931	0.965	15.986	13.486	13.486	0.000	0.000	0.000	0.000
324	B	331	ASN	0	-0.133	-0.056	19.399	1.126	1.126	0.000	0.000	0.000	0.000
325	B	332	ASN	0	0.015	0.042	14.721	-0.648	-0.648	0.000	0.000	0.000	0.000
326	B	333	ARG	1	0.892	0.965	16.300	14.753	14.753	0.000	0.000	0.000	0.000
327	B	334	ILE	0	0.035	0.016	10.821	-0.649	-0.649	0.000	0.000	0.000	0.000
328	B	335	GLY	0	0.000	0.015	15.207	1.181	1.181	0.000	0.000	0.000	0.000
329	B	336	PHE	0	-0.002	-0.002	12.515	-0.993	-0.993	0.000	0.000	0.000	0.000
330	B	337	ALA	0	0.052	0.012	18.337	1.046	1.046	0.000	0.000	0.000	0.000
331	B	338	LEU	0	-0.020	-0.006	20.041	-0.841	-0.841	0.000	0.000	0.000	0.000
332	B	339	ALA	0	0.016	0.014	18.620	0.323	0.323	0.000	0.000	0.000	0.000
333	B	340	ARG	0	-0.039	-0.007	20.673	-1.314	-1.314	0.000	0.000	0.000	0.000

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