FMO DATABASE

FMODB ID: XRYR8

Calculation Name: 3D91-A-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: nalpha-[(2s)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-n-[(1s,2r,3s)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-l-histidinamide

ligand 3-letter code: REM

PDB ID: 3D91

Chain ID: A

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	331
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5253109.151527
FMO2-HF: Nuclear repulsion	5121479.406379
FMO2-HF: Total energy	-131629.745148
FMO2-MP2: Total energy	-132010.137279

3D Structure

Snapshot

Ligand structure

REM

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.
-204.063	-209.455	189.730	-70.866	-113.481	0.107

Interactive mode: IFIE and PIEDA for fragment #331(A:350:REM)

Summations of interaction energy for fragment #331(A:350:REM)

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.
-204.063	-209.455	189.73	-70.866	-113.481	-0.107

Interaction energy analysis for fragmet #331(A:350:REM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.108 / q_NPA : -0.142

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	0.840	0.937	19.443	1.004	1.004	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.039	0.002	18.147	0.011	0.011	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.013	0.035	12.945	0.093	0.093	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.019	0.013	15.374	-0.063	-0.063	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.030	-0.024	10.431	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.033	-0.011	11.455	0.246	0.246	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.057	-0.012	9.958	-0.618	-0.618	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.038	0.019	5.429	0.280	0.280	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.031	-0.006	7.016	-0.640	-0.640	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.791	-0.880	7.554	-1.629	-1.629	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.101	-0.057	2.662	-1.459	-0.242	0.371	-0.253	-1.336	0.000
12	A	19	GLN	0	-0.002	0.010	2.218	-2.669	-1.811	4.440	-1.487	-3.811	-0.011
13	A	20	TYR	0	0.030	0.025	5.036	0.599	0.810	-0.001	-0.010	-0.200	0.000
14	A	21	TYR	0	0.002	0.007	6.747	-0.217	-0.217	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.024	-0.003	8.211	0.297	0.297	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-1.007	-0.993	10.300	-1.416	-1.416	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.020	0.003	11.020	0.010	0.010	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.022	0.007	14.059	0.029	0.029	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.015	0.005	12.964	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.068	0.037	17.519	0.032	0.032	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.105	-0.021	20.918	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.045	-0.010	24.398	0.036	0.036	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.005	0.002	20.463	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.027	0.014	17.914	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.035	-0.026	15.904	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.014	0.003	10.905	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.964	0.983	9.179	1.804	1.804	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.041	-0.001	6.243	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.064	0.038	2.578	-1.279	0.056	0.658	-0.271	-1.722	0.001
30	A	37	PHE	0	-0.005	-0.016	4.933	0.018	0.127	-0.001	-0.005	-0.104	0.000
31	A	38	ASP	-1	-0.707	-0.826	2.540	-12.752	-10.845	6.865	-3.032	-5.740	-0.034
32	A	39	THR	0	-0.024	-0.020	4.799	0.481	0.614	-0.001	-0.017	-0.115	0.000
33	A	40	GLY	0	-0.008	0.000	2.413	-0.479	0.506	2.416	-1.659	-1.742	0.005
34	A	41	SER	0	-0.080	-0.051	2.578	-1.191	-0.145	1.363	0.289	-2.698	-0.016
35	A	42	SER	0	-0.002	-0.062	4.685	0.029	0.131	-0.001	-0.007	-0.095	0.000
36	A	43	ASN	0	0.008	0.005	7.546	0.379	0.379	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.022	0.016	7.331	-0.504	-0.504	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.082	-0.026	3.425	0.136	0.606	0.008	-0.068	-0.411	0.000
39	A	46	VAL	0	0.053	0.033	8.247	-0.244	-0.244	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.026	0.017	8.672	0.188	0.188	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.021	-0.023	11.340	0.024	0.024	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.027	-0.019	14.998	0.033	0.033	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.906	0.950	17.656	0.577	0.577	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.070	-0.019	9.709	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.030	0.032	16.187	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.023	0.993	16.489	0.254	0.254	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.080	-0.058	17.575	0.004	0.004	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.011	0.016	12.272	0.095	0.095	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.010	0.004	11.337	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.025	-0.003	8.023	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.038	-0.003	12.503	0.010	0.010	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.065	-0.031	9.327	0.108	0.108	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.021	0.009	5.907	0.030	0.030	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.926	0.966	11.286	1.468	1.468	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.025	-0.017	12.922	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.008	-0.005	14.739	0.032	0.032	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.832	-0.923	16.450	-0.531	-0.531	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.025	0.011	20.078	0.006	0.006	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.143	-0.084	21.800	0.034	0.034	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.875	-0.928	23.101	-0.543	-0.543	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.128	-0.080	22.027	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.070	-0.048	24.426	0.016	0.016	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.094	-0.080	22.816	0.032	0.032	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.010	0.002	20.460	0.020	0.020	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.896	0.948	22.945	0.562	0.562	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.012	0.011	22.492	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.022	-0.022	20.448	0.010	0.010	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.023	0.011	20.800	0.044	0.044	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.053	-0.016	18.343	0.061	0.061	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.915	-0.950	17.306	-0.239	-0.239	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.036	-0.022	11.696	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.019	-0.015	11.044	0.100	0.100	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.055	-0.018	6.732	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.950	0.963	6.994	-1.049	-1.049	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.033	0.027	2.073	-8.109	-3.206	7.469	-2.844	-9.528	0.012
76	A	84	SER	0	-0.031	0.027	1.466	-15.087	-50.655	67.973	-23.035	-9.370	0.020
77	A	85	THR	0	0.016	0.011	1.781	-22.827	-25.120	20.148	-5.549	-12.306	-0.007
78	A	86	GLY	0	0.041	0.039	2.953	-6.994	-4.697	0.395	-0.915	-1.777	-0.007
79	A	87	THR	0	-0.033	-0.050	4.658	0.336	0.568	-0.001	-0.012	-0.219	0.000
80	A	88	VAL	0	-0.011	0.035	6.359	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.075	0.036	8.340	0.007	0.007	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.072	0.029	11.987	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.034	-0.010	14.017	0.092	0.092	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.050	-0.012	14.777	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.034	-0.058	16.787	0.122	0.122	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.006	-0.012	17.576	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.661	-0.760	18.914	-0.699	-0.699	0.000	0.000	0.000	0.000
88	A	96	ILE	0	0.002	-0.008	19.568	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.001	-0.005	14.099	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.079	-0.035	17.630	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.099	0.057	14.080	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	100	GLY	0	-0.035	-0.034	16.367	0.051	0.051	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.004	-0.020	18.827	0.044	0.044	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.024	-0.009	19.339	0.053	0.053	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.053	0.011	19.997	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.046	-0.023	17.431	0.051	0.051	0.000	0.000	0.000	0.000
97	A	105	THR	0	0.002	0.008	19.606	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.006	0.009	14.162	0.029	0.029	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.038	-0.020	16.825	0.069	0.069	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.021	-0.011	12.483	-0.152	-0.152	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.019	-0.002	11.761	0.154	0.154	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.710	-0.800	11.762	-0.877	-0.877	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.039	-0.025	8.664	0.128	0.128	0.000	0.000	0.000	0.000
104	A	112	THR	0	0.005	-0.022	11.735	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.973	-0.967	12.762	0.079	0.079	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.014	-0.007	6.486	0.035	0.035	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.019	0.007	7.178	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.032	0.007	7.449	-0.285	-0.285	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.014	0.032	6.637	-0.362	-0.362	0.000	0.000	0.000	0.000
110	A	118	PRO	0	-0.003	-0.028	3.184	-0.989	0.631	0.160	-0.441	-1.339	0.004
111	A	119	PHE	0	0.061	-0.004	2.475	-4.896	-1.929	1.063	-0.906	-3.124	-0.004
112	A	120	MET	0	-0.035	-0.010	4.256	-0.296	-0.102	-0.001	-0.010	-0.183	0.000
113	A	121	LEU	0	-0.026	-0.022	3.160	-0.166	0.498	0.033	-0.122	-0.575	0.000
114	A	122	ALA	0	-0.049	0.010	2.385	-4.378	-1.941	1.306	-1.587	-2.157	-0.004
115	A	123	GLU	-1	-0.891	-0.964	2.962	-0.835	-1.537	0.181	0.918	-0.397	0.000
116	A	124	PHE	0	-0.077	-0.032	2.107	-3.357	-2.594	8.257	-1.776	-7.244	0.003
117	A	125	ASP	-1	-0.798	-0.920	6.541	-1.889	-1.889	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.014	-0.034	6.382	0.160	0.160	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.028	0.001	2.813	-2.035	-0.457	0.413	-0.259	-1.732	0.000
120	A	128	VAL	0	0.000	0.011	5.098	0.625	0.684	-0.001	-0.006	-0.052	0.000
121	A	129	GLY	0	0.004	0.009	6.452	-0.508	-0.508	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.056	-0.045	7.410	0.757	0.757	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.010	0.007	7.541	0.269	0.269	0.000	0.000	0.000	0.000
124	A	132	PHE	0	0.022	0.019	8.506	0.343	0.343	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.032	0.054	10.453	-0.148	-0.148	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.963	-1.010	11.269	-0.882	-0.882	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.020	0.004	4.798	0.619	0.679	-0.001	0.000	-0.059	0.000
128	A	136	ALA	0	-0.001	0.023	8.365	-0.153	-0.153	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.016	-0.006	8.309	0.279	0.279	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.007	-0.005	12.009	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.881	0.928	14.117	0.800	0.800	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.005	0.019	14.552	0.053	0.053	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.004	-0.007	14.748	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.062	0.054	12.082	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.042	0.014	12.146	0.159	0.159	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.028	-0.004	13.929	0.141	0.141	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.791	-0.903	14.827	-1.239	-1.239	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.002	-0.032	17.469	0.192	0.192	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.042	-0.009	15.938	0.081	0.081	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.021	0.001	17.767	0.068	0.068	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.075	-0.034	21.744	0.094	0.094	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.091	-0.038	22.760	0.035	0.035	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.008	0.013	24.911	0.046	0.046	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.010	-0.013	23.471	0.037	0.037	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.067	-0.022	19.449	0.011	0.011	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.867	0.925	23.997	0.620	0.620	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.860	-0.928	23.235	-0.595	-0.595	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.875	-0.930	19.915	-0.845	-0.845	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.006	-0.012	17.887	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	158	PHE	0	0.011	0.006	11.431	0.014	0.014	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.026	-0.020	15.567	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.014	-0.023	8.804	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.002	0.011	14.114	0.130	0.130	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.028	-0.056	7.246	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.074	0.060	13.567	0.267	0.267	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.916	0.929	13.154	0.361	0.361	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.896	-0.944	12.603	-1.494	-1.494	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.030	-0.019	13.690	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.789	-0.889	17.081	-0.830	-0.830	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.053	-0.011	19.794	0.147	0.147	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.064	-0.044	21.193	0.019	0.019	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.080	-0.050	21.651	0.038	0.038	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.004	-0.004	16.493	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.008	-0.001	18.739	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.054	0.024	14.325	0.022	0.022	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.044	-0.003	13.754	-0.110	-0.110	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.051	-0.024	14.667	0.083	0.083	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.031	0.043	11.365	0.008	0.008	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.038	-0.008	14.443	0.095	0.095	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.012	-0.009	14.473	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	179	GLY	0	-0.029	-0.044	18.061	0.087	0.087	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.041	0.021	20.311	0.087	0.087	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.046	0.039	19.931	-0.086	-0.086	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.841	-0.939	20.920	-0.717	-0.717	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.017	-0.032	22.486	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.127	-0.050	23.481	0.085	0.085	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.007	-0.011	20.506	0.022	0.022	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.004	0.022	21.406	0.004	0.004	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.951	-0.988	23.344	-0.232	-0.232	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.037	-0.005	24.992	0.016	0.016	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.051	-0.035	25.953	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.036	0.026	18.462	0.034	0.034	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.027	-0.007	21.041	0.043	0.043	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.047	-0.028	18.804	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.039	-0.001	15.881	0.099	0.099	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.033	-0.001	16.649	-0.151	-0.151	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.042	-0.008	11.423	0.072	0.072	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.068	-0.021	11.914	0.063	0.063	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.853	0.928	10.386	0.648	0.648	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.018	0.005	12.501	-0.161	-0.161	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.047	0.024	11.332	0.118	0.118	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.032	-0.024	6.036	-0.299	-0.299	0.000	0.000	0.000	0.000
193	A	201	TRP	0	-0.011	0.000	6.823	0.600	0.600	0.000	0.000	0.000	0.000
194	A	202	GLN	0	0.055	0.021	7.457	-0.399	-0.399	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.014	0.000	9.098	0.078	0.078	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.003	-0.007	12.361	0.276	0.276	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.040	-0.021	11.160	-0.131	-0.131	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.911	0.931	15.109	-0.324	-0.324	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.065	0.055	17.148	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.036	-0.024	13.240	0.009	0.009	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.024	-0.005	16.548	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.005	0.003	17.352	0.122	0.122	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.025	0.015	19.800	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.058	-0.051	22.606	0.049	0.049	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.019	0.008	23.769	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.011	-0.015	20.072	0.046	0.046	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.008	0.013	18.298	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.016	0.008	14.282	0.101	0.101	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.111	-0.037	12.742	0.075	0.075	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.849	-0.926	16.985	0.961	0.961	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.955	-0.967	20.235	0.632	0.632	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.055	-0.015	17.687	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.016	-0.012	10.307	-0.232	-0.232	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.024	0.007	8.658	0.513	0.513	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.018	0.007	2.553	-1.335	-0.538	0.851	-0.281	-1.367	0.003
216	A	225	VAL	0	0.020	0.020	6.673	0.912	0.912	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.758	-0.844	1.561	-42.622	-56.523	32.355	-10.884	-7.571	-0.098
218	A	227	THR	0	-0.019	-0.052	4.997	0.827	0.943	-0.001	-0.014	-0.101	0.000
219	A	228	GLY	0	0.038	0.040	2.483	1.330	2.368	0.518	-0.513	-1.043	0.000
220	A	229	ALA	0	-0.027	0.017	2.067	-21.852	-15.882	8.968	-6.008	-8.929	-0.033
221	A	230	SER	0	0.011	-0.013	1.995	-11.244	-11.417	10.761	-2.800	-7.789	0.004
222	A	231	TYR	0	-0.060	-0.035	3.194	-8.159	-4.574	0.619	-1.061	-3.143	-0.007
223	A	232	ILE	0	-0.023	0.005	4.448	1.334	1.588	0.000	-0.018	-0.235	0.000
224	A	233	SER	0	-0.010	0.000	2.153	-10.878	-9.891	4.476	-2.238	-3.225	0.030
225	A	234	GLY	0	0.064	0.014	4.875	-2.638	-2.552	-0.001	-0.013	-0.073	0.000
226	A	235	SER	0	0.044	0.040	7.168	0.978	0.978	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.052	0.001	9.428	0.301	0.301	0.000	0.000	0.000	0.000
228	A	237	SER	0	0.031	0.024	11.608	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.089	-0.079	11.231	-0.459	-0.459	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.017	-0.004	8.846	-0.282	-0.282	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.891	-0.948	12.198	2.315	2.315	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.926	0.968	15.381	-1.983	-1.983	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.019	0.016	12.037	-0.178	-0.178	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.023	-0.018	10.558	-0.309	-0.309	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.970	-0.993	15.219	1.170	1.170	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.060	-0.013	18.435	-0.163	-0.163	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.038	-0.020	14.444	-0.134	-0.134	0.000	0.000	0.000	0.000
238	A	247	GLY	0	-0.013	0.006	18.103	-0.107	-0.107	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.019	0.002	13.359	-0.069	-0.069	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.914	0.956	14.454	-0.767	-0.767	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.967	0.983	11.518	-2.937	-2.937	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.823	0.919	8.526	-1.085	-1.085	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.041	-0.035	9.609	0.189	0.189	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.015	-0.005	5.181	0.201	0.201	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.818	-0.885	5.226	1.988	1.988	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.099	0.043	6.610	-0.249	-0.249	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.037	-0.025	9.027	-0.342	-0.342	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.090	0.054	11.587	0.103	0.103	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.898	0.952	14.782	-0.587	-0.587	0.000	0.000	0.000	0.000
250	A	296	CYS	0	-0.073	-0.019	12.339	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.011	-0.016	17.739	0.006	0.006	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.864	-0.925	18.501	0.615	0.615	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.019	0.038	16.848	0.042	0.042	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.016	-0.014	17.549	0.048	0.048	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.105	-0.071	19.920	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.034	-0.001	15.643	0.022	0.022	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.028	0.025	19.548	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.857	-0.917	19.067	0.562	0.562	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.013	0.003	13.922	0.094	0.094	0.000	0.000	0.000	0.000
260	A	269	SER	0	0.007	0.039	17.162	-0.138	-0.138	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.025	0.013	11.421	0.169	0.169	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.016	0.013	15.870	-0.216	-0.216	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.023	0.010	13.532	0.029	0.029	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.016	-0.003	17.521	-0.088	-0.088	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.014	-0.016	20.399	0.052	0.052	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.914	0.964	21.251	-0.050	-0.050	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.879	-0.937	20.000	0.682	0.682	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.076	-0.030	16.361	-0.150	-0.150	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.007	-0.038	17.164	0.133	0.133	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.061	-0.036	12.872	-0.100	-0.100	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.058	0.031	17.033	0.045	0.045	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.037	0.003	15.992	0.009	0.009	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.030	-0.021	14.869	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.843	-0.908	13.949	0.064	0.064	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.059	-0.067	10.669	0.115	0.115	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.005	0.016	10.490	0.211	0.211	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.029	0.020	5.482	-0.206	-0.206	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.043	-0.052	10.636	0.129	0.129	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.893	-0.945	9.824	-1.143	-1.143	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.056	-0.048	14.207	0.053	0.053	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.098	0.060	17.526	0.055	0.055	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.056	-0.018	20.187	0.046	0.046	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.073	0.006	20.182	0.009	0.009	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.904	0.950	21.072	-0.131	-0.131	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.908	0.965	16.854	0.061	0.061	0.000	0.000	0.000	0.000
286	A	295	LEU	0	0.009	-0.005	13.637	0.058	0.058	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.045	0.029	5.804	0.171	0.171	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.030	0.020	8.305	-0.171	-0.171	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.015	0.011	6.101	0.171	0.171	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.003	-0.023	7.146	0.823	0.823	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.021	-0.017	2.158	-10.916	-8.026	2.308	-1.505	-3.693	0.014
292	A	302	ALA	0	0.019	0.021	6.402	0.699	0.699	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.012	-0.017	2.490	-4.012	-1.825	3.913	-1.349	-4.751	0.011
294	A	304	ASP	-1	-0.870	-0.924	5.533	3.495	3.679	-0.001	-0.003	-0.180	0.000
295	A	305	ILE	0	-0.030	-0.008	2.464	-2.521	-0.930	0.682	-0.500	-1.774	0.002
296	A	306	PRO	0	0.028	0.016	5.606	-0.224	-0.224	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.000	0.016	6.961	-0.411	-0.411	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.018	-0.025	8.679	0.007	0.007	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.011	-0.006	4.219	-0.135	-0.013	0.000	-0.008	-0.115	0.000
300	A	310	GLY	0	0.011	0.018	6.914	0.131	0.131	0.000	0.000	0.000	0.000
301	A	311	PRO	0	0.000	-0.021	7.521	-0.145	-0.145	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.052	-0.056	5.468	-0.779	-0.779	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.041	0.020	6.514	1.042	1.042	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.004	0.029	2.744	-3.724	-2.570	0.772	-0.596	-1.330	0.005
305	A	315	LEU	0	-0.032	-0.034	4.825	1.584	1.721	-0.001	-0.011	-0.126	0.000
306	A	316	GLY	0	0.085	0.047	6.050	-1.671	-1.671	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.011	-0.011	6.692	-0.394	-0.394	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.043	-0.018	7.461	-0.448	-0.448	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.011	-0.007	9.553	-0.170	-0.170	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.024	-0.009	8.739	-0.239	-0.239	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.861	0.936	7.938	0.829	0.829	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.823	0.942	13.870	-0.180	-0.180	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.058	-0.046	15.257	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.142	0.080	15.391	-0.139	-0.139	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.014	-0.016	12.274	0.119	0.119	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.906	-0.942	15.027	-0.961	-0.961	0.000	0.000	0.000	0.000
317	A	327	PHE	0	0.021	-0.001	9.365	0.072	0.072	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.731	-0.847	14.495	-0.714	-0.714	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.881	0.921	13.577	1.310	1.310	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.925	0.987	16.969	0.575	0.575	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.121	-0.101	19.701	0.112	0.112	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.042	-0.005	15.695	-0.034	-0.034	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.905	0.957	15.966	0.619	0.619	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.021	0.007	10.720	-0.153	-0.153	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.011	-0.008	15.116	0.166	0.166	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.007	-0.007	12.355	-0.079	-0.079	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.029	0.015	17.799	0.078	0.078	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.022	-0.019	19.547	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	339	ALA	0	-0.006	-0.006	18.665	-0.053	-0.053	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.020	0.017	20.747	-0.089	-0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:350:REM)