FMO DATABASE

FMODB ID: 3NL5L

Calculation Name: 3OOT-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indol-5-ol

ligand 3-letter code: SSR

PDB ID: 3OOT

Chain ID: B

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	-5231295.86324
FMO2-HF: Nuclear repulsion	5100515.041288
FMO2-HF: Total energy	-130780.821952
FMO2-MP2: Total energy	-131159.622654

3D Structure

Snapshot

Ligand structure

SSR

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.
-119.764	-86.007	77.500	-33.967	-77.292	0.065

Interactive mode: IFIE and PIEDA for fragment #331(B:327:SSR )

Summations of interaction energy for fragment #331(B:327:SSR )

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.
-119.764	-86.007	77.5	-33.967	-77.292	-0.065

Interaction energy analysis for fragmet #331(B:327:SSR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.016

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	2	SER	1	0.748	0.858	19.529	0.536	0.536	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.074	0.032	17.997	-0.017	-0.017	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.002	0.012	12.977	0.063	0.063	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.014	0.007	15.151	-0.084	-0.084	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.049	-0.020	9.944	0.000	0.000	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.014	-0.004	11.192	0.146	0.146	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.007	-0.001	9.474	-0.602	-0.602	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.032	0.013	5.638	0.372	0.372	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.007	-0.022	6.714	-0.567	-0.567	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.790	-0.883	8.532	-1.976	-1.976	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.095	-0.036	3.858	-0.794	-0.496	0.001	-0.041	-0.258	0.000
12	B	13	GLN	0	0.006	0.016	2.147	-4.472	-3.573	4.471	-1.572	-3.798	-0.008
13	B	14	TYR	0	0.038	0.038	4.363	0.871	1.062	0.000	-0.042	-0.150	0.000
14	B	15	TYR	0	0.008	0.004	6.754	0.157	0.157	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.045	0.019	8.623	0.091	0.091	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.974	-0.975	11.419	-0.665	-0.665	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.041	-0.021	11.679	0.024	0.024	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.009	0.013	14.389	0.009	0.009	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.031	-0.026	13.240	0.010	0.010	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.059	0.025	17.847	0.009	0.009	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.085	-0.020	21.288	-0.036	-0.036	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.041	0.000	24.966	0.021	0.021	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.009	-0.010	20.607	0.008	0.008	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.005	0.016	18.934	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.013	-0.013	16.685	0.028	0.028	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.004	0.014	12.088	0.038	0.038	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.860	0.930	10.325	1.054	1.054	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.016	-0.018	7.542	0.120	0.120	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.058	0.038	2.406	-1.946	-0.331	0.725	-0.602	-1.738	0.004
30	B	31	PHE	0	-0.010	-0.006	5.053	0.522	0.629	-0.001	-0.009	-0.097	0.000
31	B	32	ASP	-1	-0.709	-0.834	2.665	-5.462	-3.687	8.676	-3.548	-6.903	-0.027
32	B	33	THR	0	-0.032	-0.023	4.798	-0.132	0.026	-0.001	-0.018	-0.139	0.000
33	B	34	GLY	0	0.011	0.010	2.409	-0.139	0.831	0.478	-0.621	-0.827	0.002
34	B	35	SER	0	-0.110	-0.073	2.893	-1.934	0.182	0.372	-0.694	-1.794	-0.006
35	B	36	SER	0	0.008	-0.003	4.561	-0.117	-0.071	0.000	-0.011	-0.035	0.000
36	B	37	ASN	0	-0.036	-0.021	6.740	0.143	0.143	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.031	0.028	6.412	-0.156	-0.156	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.027	-0.014	3.905	-0.490	0.181	0.005	-0.165	-0.510	0.001
39	B	40	VAL	0	0.052	0.028	8.383	-0.023	-0.023	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.028	0.021	10.818	0.114	0.114	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.020	-0.029	12.661	-0.110	-0.110	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.015	-0.044	15.908	0.025	0.025	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.905	0.956	18.961	-0.175	-0.175	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.064	-0.006	10.971	-0.013	-0.013	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.007	0.015	17.418	-0.086	-0.086	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.879	0.917	17.905	-0.107	-0.107	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.008	0.006	18.440	-0.038	-0.038	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.076	-0.062	13.744	0.079	0.079	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.012	-0.010	11.678	-0.023	-0.023	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.089	0.042	9.240	-0.121	-0.121	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.063	-0.024	14.143	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.064	-0.038	12.125	-0.024	-0.024	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.004	0.001	7.403	0.292	0.292	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.814	0.906	12.171	0.405	0.405	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.036	-0.025	14.388	0.044	0.044	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.038	-0.012	15.902	-0.051	-0.051	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.803	-0.866	17.691	0.142	0.142	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.026	-0.018	21.003	-0.025	-0.025	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.111	-0.063	22.404	-0.015	-0.015	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.870	-0.932	24.007	-0.048	-0.048	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.085	-0.061	22.236	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.022	-0.019	24.688	0.015	0.015	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.066	-0.052	22.862	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.031	-0.025	19.387	0.005	0.005	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.834	0.911	21.726	0.011	0.011	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.047	0.043	19.468	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.826	0.879	19.675	-0.273	-0.273	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.025	0.033	21.506	0.001	0.001	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.074	-0.049	18.178	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.834	-0.882	14.784	0.929	0.929	0.000	0.000	0.000	0.000
71	B	73	LEU	0	0.018	0.005	10.519	-0.069	-0.069	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.006	-0.017	10.775	0.123	0.123	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.060	-0.014	5.744	-0.026	-0.026	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.964	0.982	6.260	-2.154	-2.154	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.040	0.009	2.127	-9.640	-5.086	5.957	-2.231	-8.281	0.005
76	B	78	SER	0	0.007	-0.008	2.172	-2.784	-0.232	2.259	-1.451	-3.362	0.004
77	B	79	THR	0	-0.003	-0.011	1.770	-26.066	-24.603	17.236	-7.348	-11.351	0.047
78	B	80	GLY	0	0.040	0.023	4.107	-5.539	-5.163	0.005	-0.061	-0.320	0.001
79	B	81	THR	0	-0.106	-0.061	5.967	0.121	0.121	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.014	0.027	5.794	-0.360	-0.360	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.023	-0.008	8.207	0.081	0.081	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.021	0.013	11.326	-0.100	-0.100	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.019	-0.007	14.095	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.026	0.000	13.869	-0.030	-0.030	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.046	-0.039	16.090	-0.007	-0.007	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.029	-0.002	16.896	-0.020	-0.020	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.687	-0.799	18.215	-0.053	-0.053	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.006	0.003	18.909	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.015	0.005	13.576	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.030	-0.015	17.548	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.046	0.011	14.000	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.072	0.042	16.601	0.006	0.006	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.025	-0.003	18.614	0.012	0.012	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.012	-0.001	18.913	0.037	0.037	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.001	0.000	19.744	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.035	0.014	17.000	0.009	0.009	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.021	0.004	18.973	0.014	0.014	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.016	-0.012	13.564	-0.052	-0.052	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.040	-0.013	16.135	0.038	0.038	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.016	-0.003	12.015	-0.038	-0.038	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.038	0.004	11.114	0.043	0.043	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.733	-0.820	11.834	0.182	0.182	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.025	-0.004	8.620	0.052	0.052	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.006	-0.017	12.030	-0.102	-0.102	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.884	-0.922	12.954	0.881	0.881	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.011	0.004	8.018	0.201	0.201	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.001	0.009	8.196	-0.319	-0.319	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.020	0.002	8.809	-0.087	-0.087	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.013	0.009	6.282	-0.424	-0.424	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.033	0.001	2.394	-1.125	0.275	0.943	-0.516	-1.827	0.000
111	B	113	PHE	0	0.046	-0.001	3.214	-4.172	-2.103	0.065	-0.724	-1.411	-0.005
112	B	114	MET	0	-0.032	-0.001	5.091	-0.611	-0.498	-0.001	-0.005	-0.108	0.000
113	B	115	LEU	0	-0.044	-0.011	2.666	-0.531	0.364	0.201	-0.187	-0.910	0.000
114	B	116	ALA	0	-0.004	0.016	3.394	-2.961	-1.815	0.036	-0.515	-0.666	-0.003
115	B	117	GLU	-1	-0.825	-0.888	4.198	-0.437	-0.339	0.001	-0.018	-0.081	0.000
116	B	118	PHE	0	-0.022	-0.016	2.357	-2.568	-0.113	1.043	-0.751	-2.747	0.001
117	B	119	ASP	-1	-0.821	-0.905	7.861	-0.449	-0.449	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.007	-0.014	7.399	0.286	0.286	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.034	0.000	2.285	-2.048	-0.733	3.109	-1.144	-3.279	0.010
120	B	122	VAL	0	0.010	-0.007	5.169	-0.288	-0.195	-0.001	-0.006	-0.085	0.000
121	B	123	GLY	0	0.004	0.013	5.863	-0.168	-0.168	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.050	-0.031	6.644	0.215	0.215	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.029	0.033	8.027	-0.056	-0.056	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.014	-0.007	9.004	0.192	0.192	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.059	0.020	11.362	0.059	0.059	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.833	-0.915	13.935	-0.128	-0.128	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.003	0.007	8.376	0.133	0.133	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.021	0.038	9.666	0.120	0.120	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.009	0.008	7.900	0.082	0.082	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.015	-0.004	11.591	-0.075	-0.075	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.773	0.875	14.138	-0.287	-0.287	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.000	0.016	12.633	-0.044	-0.044	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.020	0.003	14.033	-0.022	-0.022	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.040	0.035	11.212	0.025	0.025	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.054	0.027	11.464	0.013	0.013	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.042	0.012	13.212	0.009	0.009	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.774	-0.853	15.179	-0.345	-0.345	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.001	-0.009	16.000	0.056	0.056	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.026	-0.005	15.916	0.017	0.017	0.000	0.000	0.000	0.000
140	B	142	ILE	0	0.002	-0.002	18.560	0.018	0.018	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.091	-0.055	20.851	0.032	0.032	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.081	-0.052	21.418	0.044	0.044	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.003	0.003	24.074	0.002	0.002	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.065	-0.018	21.865	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.054	-0.021	19.662	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.771	0.877	23.635	0.392	0.392	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.790	-0.879	23.186	-0.361	-0.361	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.841	-0.934	20.316	-0.442	-0.442	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.003	-0.014	18.213	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.038	-0.021	10.939	0.047	0.047	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.000	-0.015	14.814	-0.068	-0.068	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.001	-0.009	8.483	0.012	0.012	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.033	-0.045	13.371	0.000	0.000	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.047	-0.048	6.997	0.121	0.121	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.056	0.041	13.605	0.165	0.165	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.843	0.886	13.177	0.827	0.827	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.885	-0.924	13.942	-0.989	-0.989	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.054	-0.063	10.998	-0.065	-0.065	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.906	-0.907	12.892	-1.357	-1.357	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.063	-0.063	15.867	0.198	0.198	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.007	0.018	17.462	-0.063	-0.063	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.070	-0.033	19.766	0.035	0.035	0.000	0.000	0.000	0.000
163	B	165	SER	0	0.024	0.017	17.332	0.053	0.053	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.028	-0.004	17.225	-0.036	-0.036	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.038	0.013	13.559	-0.043	-0.043	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.067	0.005	13.252	-0.193	-0.193	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.055	-0.033	14.324	0.121	0.121	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.021	0.033	9.979	-0.088	-0.088	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.048	-0.024	14.450	0.120	0.120	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.012	0.007	13.792	-0.028	-0.028	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.034	0.000	17.752	0.051	0.051	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.002	-0.009	20.317	0.058	0.058	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.006	-0.025	19.787	-0.088	-0.088	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.783	-0.889	20.693	-0.635	-0.635	0.000	0.000	0.000	0.000
175	B	177	PRO	0	-0.016	-0.004	22.364	-0.033	-0.033	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.049	-0.006	24.349	0.040	0.040	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.028	-0.021	19.872	0.026	0.026	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.034	-0.010	20.502	-0.067	-0.067	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.902	-0.930	22.201	-0.491	-0.491	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.008	-0.002	24.070	-0.022	-0.022	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.055	-0.041	25.849	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.016	0.010	18.706	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.015	0.002	21.647	0.040	0.040	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.049	-0.042	20.217	-0.041	-0.041	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.037	-0.011	17.450	0.057	0.057	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.038	-0.021	17.792	-0.041	-0.041	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.046	-0.007	13.108	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.036	-0.012	14.848	0.072	0.072	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.829	0.903	12.205	0.143	0.143	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.035	0.009	14.918	-0.103	-0.103	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.017	-0.014	12.862	0.075	0.075	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.002	-0.013	7.658	-0.067	-0.067	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.013	0.007	8.386	0.218	0.218	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.036	-0.026	9.595	-0.331	-0.331	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.030	0.009	11.223	0.150	0.150	0.000	0.000	0.000	0.000
196	B	198	GLN	0	-0.040	-0.034	14.578	0.072	0.072	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.009	0.005	12.148	-0.122	-0.122	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.773	0.881	17.014	0.163	0.163	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.070	0.038	18.594	0.034	0.034	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.057	-0.024	13.921	-0.071	-0.071	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.035	0.016	17.184	0.075	0.075	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.020	0.022	18.510	-0.059	-0.059	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.007	0.000	20.490	0.031	0.031	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.031	-0.012	22.477	-0.023	-0.023	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.010	0.003	23.366	0.018	0.018	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.045	-0.028	20.466	-0.012	-0.012	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.042	-0.021	19.444	0.020	0.020	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.017	0.019	14.461	0.053	0.053	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.087	-0.002	14.897	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.829	-0.925	17.833	0.013	0.013	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.880	-0.939	21.602	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	214	GLY	0	0.018	-0.010	19.876	-0.031	-0.031	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.006	0.016	13.107	-0.111	-0.111	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.045	0.020	10.829	0.128	0.128	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.004	0.001	4.413	-0.121	0.047	-0.001	-0.007	-0.159	0.000
216	B	219	VAL	0	0.014	0.004	7.934	-0.173	-0.173	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.781	-0.889	1.788	-26.138	-34.748	21.849	-6.228	-7.010	-0.080
218	B	221	THR	0	0.013	-0.028	4.864	-0.401	-0.211	-0.001	-0.023	-0.167	0.000
219	B	222	GLY	0	0.033	0.037	2.228	1.089	1.714	2.106	-0.960	-1.771	0.005
220	B	223	ALA	0	-0.042	-0.009	2.566	-8.095	-3.842	4.101	-1.470	-6.883	-0.019
221	B	224	SER	0	-0.045	-0.058	2.844	-5.194	-1.253	1.382	-1.227	-4.097	0.002
222	B	225	TYR	0	-0.015	-0.006	2.350	-2.416	-0.280	1.140	-0.815	-2.460	-0.007
223	B	226	ILE	0	-0.007	0.018	5.056	0.422	0.520	-0.001	-0.006	-0.092	0.000
224	B	227	SER	0	-0.014	-0.016	3.193	0.150	0.529	0.012	-0.090	-0.303	0.000
225	B	228	GLY	0	0.072	0.026	5.339	-0.061	-0.031	-0.001	-0.002	-0.027	0.000
226	B	229	SER	0	0.031	0.028	8.152	0.126	0.126	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.023	-0.022	10.616	-0.283	-0.283	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.053	-0.026	11.646	-0.158	-0.158	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.010	-0.004	11.915	-0.139	-0.139	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.004	-0.006	8.475	-0.132	-0.132	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.752	-0.838	11.952	0.389	0.389	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.838	0.882	14.956	-0.233	-0.233	0.000	0.000	0.000	0.000
233	B	236	LEU	0	-0.006	0.009	11.537	-0.047	-0.047	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.021	-0.003	11.204	-0.081	-0.081	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.822	-0.889	15.937	0.091	0.091	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.017	-0.008	18.844	-0.018	-0.018	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.009	-0.005	15.610	-0.030	-0.030	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.019	0.008	19.628	-0.021	-0.021	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.042	-0.007	15.716	-0.010	-0.010	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.789	0.871	16.527	0.252	0.252	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.857	0.921	11.956	-0.721	-0.721	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.753	0.853	9.953	0.476	0.476	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.009	-0.017	10.949	0.100	0.100	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.021	0.024	6.295	0.207	0.207	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.754	-0.858	7.661	-0.635	-0.635	0.000	0.000	0.000	0.000
246	B	249	TYR	0	-0.013	-0.037	8.894	0.318	0.318	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.026	-0.018	11.739	-0.158	-0.158	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.033	0.030	14.589	0.079	0.079	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.853	0.899	17.836	0.190	0.190	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.074	0.009	16.520	-0.026	-0.026	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.012	-0.011	21.258	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.777	-0.848	21.479	-0.219	-0.219	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.029	0.027	18.939	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.045	0.006	19.717	-0.022	-0.022	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.077	-0.037	21.903	0.008	0.008	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.015	0.011	16.992	0.038	0.038	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.005	0.007	20.733	-0.033	-0.033	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.806	-0.927	19.212	-0.553	-0.553	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.030	0.002	13.824	0.061	0.061	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.040	-0.018	17.155	-0.093	-0.093	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.018	-0.007	11.922	0.056	0.056	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.050	-0.029	16.779	-0.044	-0.044	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.011	-0.003	15.093	0.025	0.025	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.007	-0.003	18.995	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	268	GLY	0	0.020	0.012	20.961	0.003	0.003	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.826	0.922	22.043	0.519	0.519	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.826	-0.896	20.699	-0.333	-0.333	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.016	-0.004	17.365	-0.041	-0.041	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.004	-0.009	17.634	-0.008	-0.008	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.041	-0.002	12.966	-0.041	-0.041	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.048	-0.004	17.165	0.057	0.057	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.014	-0.009	17.194	-0.094	-0.094	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.007	-0.008	16.913	-0.082	-0.082	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.754	-0.832	15.572	-0.921	-0.921	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.026	-0.035	12.137	-0.181	-0.181	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.062	-0.013	12.262	-0.036	-0.036	0.000	0.000	0.000	0.000
277	B	280	PHE	0	-0.004	0.006	8.575	-0.048	-0.048	0.000	0.000	0.000	0.000
278	B	281	GLN	0	0.002	-0.032	14.176	0.128	0.128	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.748	-0.844	14.601	-0.805	-0.805	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.077	-0.074	17.806	0.098	0.098	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.123	0.058	21.236	-0.013	-0.013	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.023	0.001	23.886	0.048	0.048	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.026	0.007	24.317	0.003	0.003	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.876	0.921	26.180	0.196	0.196	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.961	0.980	21.352	0.316	0.316	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.004	0.013	17.489	0.006	0.006	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.034	-0.016	9.933	0.133	0.133	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.009	0.006	11.475	-0.030	-0.030	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.005	0.020	8.053	-0.111	-0.111	0.000	0.000	0.000	0.000
290	B	294	ILE	0	-0.003	-0.011	6.950	-0.215	-0.215	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.011	-0.011	3.887	-0.400	-0.131	0.000	-0.020	-0.248	0.000
292	B	296	ALA	0	-0.027	-0.011	5.460	0.096	0.096	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.003	-0.018	2.574	-2.683	-0.081	1.337	-0.829	-3.109	0.008
294	B	298	ASP	-1	-0.855	-0.893	6.134	1.149	1.149	0.000	0.000	0.000	0.000
295	B	299	ILE	0	0.007	0.013	4.747	0.119	0.278	-0.001	-0.003	-0.155	0.000
296	B	300	PRO	0	0.053	0.020	7.909	-0.583	-0.583	0.000	0.000	0.000	0.000
297	B	301	PRO	0	-0.029	-0.002	11.251	-0.106	-0.106	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.032	-0.029	12.709	0.177	0.177	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.019	0.004	7.666	-0.231	-0.231	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.048	0.048	11.095	-0.216	-0.216	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.057	-0.040	12.258	-0.049	-0.049	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.052	-0.032	8.549	-0.063	-0.063	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.035	0.006	8.562	0.335	0.335	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.025	-0.014	4.892	-0.227	-0.085	-0.001	-0.007	-0.134	0.000
305	B	309	LEU	0	-0.034	-0.028	6.844	0.165	0.165	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.086	0.050	6.402	-0.259	-0.259	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.007	-0.010	7.173	0.537	0.537	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.055	-0.046	8.174	0.258	0.258	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.014	-0.006	10.046	0.297	0.297	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.024	-0.007	8.250	0.141	0.141	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.859	0.937	9.166	2.503	2.503	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.767	0.884	14.454	0.907	0.907	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.039	-0.016	15.357	0.176	0.176	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.065	0.043	14.681	-0.147	-0.147	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.014	-0.019	12.019	0.055	0.055	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.751	-0.822	14.668	-0.649	-0.649	0.000	0.000	0.000	0.000
317	B	321	PHE	0	-0.006	-0.010	9.704	0.043	0.043	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.765	-0.863	14.884	-0.402	-0.402	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.841	0.893	14.740	0.444	0.444	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.898	0.948	18.387	0.318	0.318	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.110	-0.077	21.073	0.083	0.083	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.006	-0.014	16.851	-0.046	-0.046	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.759	0.876	17.183	0.621	0.621	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.029	0.014	11.778	-0.067	-0.067	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.004	-0.004	15.828	0.116	0.116	0.000	0.000	0.000	0.000
326	B	330	PHE	0	0.004	0.001	13.175	-0.095	-0.095	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.023	0.023	18.208	0.097	0.097	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.033	-0.012	19.197	-0.081	-0.081	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.002	-0.012	17.299	0.036	0.036	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.002	0.017	19.403	-0.312	-0.312	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:327:SSR )