FMO DATABASE

FMODB ID: XRYZ8

Calculation Name: 2G1Y-A-Xray38

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2h-1,4-benzoxazin-3(4h)-one

ligand 3-letter code: 5IG

PDB ID: 2G1Y

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

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
LigandResidueName	5IG
LigandFragmentNumber	331
LigandCharge	5IG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5197422.420158
FMO2-HF: Nuclear repulsion	5066863.245057
FMO2-HF: Total energy	-130559.175101
FMO2-MP2: Total energy	-130937.270881

3D Structure

Snapshot

Ligand structure

5IG

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.
-323.212	-295.746	107.309	-47.438	-87.334	0.317

Interactive mode: IFIE and PIEDA for fragment #331(A:885:5IG)

Summations of interaction energy for fragment #331(A:885:5IG)

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.
-323.212	-295.746	107.309	-47.438	-87.334	-0.317

Interaction energy analysis for fragmet #331(A:885:5IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.682 / q_NPA : 0.835

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	3	SER	1	0.801	0.889	17.341	15.172	15.172	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.033	0.038	14.514	-0.495	-0.495	0.000	0.000	0.000	0.000
3	A	5	VAL	0	0.017	0.017	10.710	0.689	0.689	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.012	0.002	11.170	-0.675	-0.675	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.045	-0.020	5.257	-0.681	-0.681	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.029	-0.013	7.780	1.658	1.658	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.023	0.004	6.697	-2.105	-2.105	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.050	0.031	5.568	1.454	1.454	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.033	0.011	6.725	-0.919	-0.919	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.776	-0.886	6.978	-19.361	-19.361	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.109	-0.050	3.850	-2.233	-1.804	0.002	-0.082	-0.349	0.000
12	A	14	GLN	0	0.041	0.053	2.059	-17.500	-11.977	7.401	-4.288	-8.637	0.000
13	A	15	TYR	0	0.018	0.010	2.055	-2.899	-3.631	6.111	-1.027	-4.352	0.012
14	A	16	TYR	0	0.009	-0.011	2.938	-4.079	-3.085	0.210	-0.315	-0.888	-0.007
15	A	17	GLY	0	0.057	0.020	5.638	2.027	2.027	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.990	-0.989	8.968	-16.542	-16.542	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.032	-0.009	10.243	0.004	0.004	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.015	-0.002	13.410	0.227	0.227	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.005	-0.001	12.429	-0.202	-0.202	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.049	0.032	16.895	0.331	0.331	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.092	-0.029	20.421	0.106	0.106	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.046	-0.012	23.848	0.292	0.292	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.007	0.004	19.632	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.034	0.026	17.590	-0.373	-0.373	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.000	-0.011	15.679	-0.613	-0.613	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.030	0.013	10.690	0.118	0.118	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.970	1.006	9.620	17.795	17.795	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.000	-0.008	6.082	-0.991	-0.991	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.056	0.033	2.107	-1.414	0.367	3.929	-1.298	-4.411	0.000
30	A	32	PHE	0	-0.017	-0.004	4.247	-2.272	-2.003	0.000	-0.027	-0.242	0.000
31	A	33	ASP	-1	-0.658	-0.730	1.511	-130.294	-149.866	46.056	-16.491	-9.993	-0.125
32	A	34	THR	0	-0.024	-0.004	4.208	0.566	0.878	0.001	-0.067	-0.246	0.000
33	A	35	GLY	0	0.023	-0.008	2.030	8.448	8.157	3.383	-1.818	-1.274	-0.002
34	A	36	SER	0	-0.108	-0.094	2.688	6.520	11.206	0.758	-1.792	-3.652	-0.015
35	A	37	SER	0	0.024	-0.021	4.355	1.816	1.893	0.000	-0.012	-0.065	0.000
36	A	38	ASN	0	-0.036	-0.013	7.105	2.829	2.829	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.039	0.022	6.855	-3.339	-3.339	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.049	-0.027	4.215	4.026	4.484	-0.001	-0.024	-0.434	0.000
39	A	41	VAL	0	0.043	0.031	7.936	-1.934	-1.934	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.037	0.014	9.526	0.869	0.869	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.027	0.046	12.363	1.053	1.053	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.031	0.021	15.798	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.877	0.930	18.656	13.846	13.846	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.065	-0.029	9.747	-0.573	-0.573	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.020	0.020	16.581	0.566	0.566	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.957	0.965	16.360	12.813	12.813	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.010	-0.008	16.917	0.092	0.092	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.011	0.005	12.427	-0.288	-0.288	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.023	-0.012	12.017	-0.147	-0.147	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.062	0.025	8.036	0.262	0.262	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.089	-0.039	12.528	0.533	0.533	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.038	-0.031	10.219	0.810	0.810	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.002	0.027	5.933	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.815	0.915	11.381	16.457	16.457	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.056	-0.043	13.257	-0.907	-0.907	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.044	-0.022	15.132	0.654	0.654	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.849	-0.944	16.747	-12.267	-12.267	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.007	0.001	20.452	0.294	0.294	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.063	-0.030	21.899	0.467	0.467	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.916	-0.940	23.324	-10.817	-10.817	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.119	-0.083	21.796	0.145	0.145	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.020	-0.022	23.983	0.027	0.027	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.073	-0.048	22.557	0.341	0.341	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.018	0.022	20.482	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.884	0.948	21.986	11.877	11.877	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.047	0.029	21.659	-0.610	-0.610	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.839	0.893	20.033	13.828	13.828	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.023	0.004	20.404	0.425	0.425	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.023	0.015	18.219	0.271	0.271	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.902	-0.951	17.428	-15.146	-15.146	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.064	-0.030	11.181	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.012	-0.010	10.774	0.425	0.425	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.027	-0.008	6.696	0.238	0.238	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.970	0.969	7.051	22.595	22.595	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.042	0.034	2.665	-7.182	-1.073	3.304	-1.899	-7.514	-0.001
76	A	79	SER	0	0.003	-0.018	2.178	-4.456	-3.398	2.513	-1.282	-2.290	-0.013
77	A	80	THR	0	0.011	-0.001	2.492	-5.140	-0.702	1.298	-1.847	-3.890	-0.006
78	A	81	GLY	0	0.033	0.018	3.890	3.224	3.637	0.002	-0.046	-0.369	0.000
79	A	82	THR	0	-0.067	-0.033	4.525	-2.872	-2.668	-0.001	-0.017	-0.186	0.000
80	A	83	VAL	0	0.033	0.031	5.895	1.215	1.215	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.047	0.016	8.386	-0.857	-0.857	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.077	0.047	12.001	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.023	0.012	14.521	0.539	0.539	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.029	-0.018	14.020	-0.584	-0.584	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.037	-0.036	16.262	1.337	1.337	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.015	-0.003	17.002	-0.371	-0.371	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.668	-0.796	18.418	-12.845	-12.845	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.045	-0.020	18.782	-0.580	-0.580	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.032	0.002	13.122	-0.225	-0.225	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.060	-0.027	16.751	0.513	0.513	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.036	-0.002	13.056	-0.808	-0.808	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.060	0.029	15.545	0.367	0.367	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.022	-0.015	16.695	0.258	0.258	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.005	0.006	18.290	0.662	0.662	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.015	-0.002	18.821	-0.492	-0.492	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.023	0.012	16.768	0.297	0.297	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.023	0.001	18.743	-0.134	-0.134	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.034	0.010	13.531	0.639	0.639	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.042	-0.011	16.098	0.873	0.873	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.021	-0.020	11.946	-1.288	-1.288	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.016	-0.005	11.314	1.297	1.297	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.776	-0.890	11.792	-16.313	-16.313	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.011	-0.012	9.181	0.592	0.592	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.022	-0.034	12.603	0.757	0.757	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.982	-0.991	12.283	-16.045	-16.045	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.029	0.013	7.056	-1.289	-1.289	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.012	-0.002	6.826	1.293	1.293	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.047	0.009	7.505	-1.113	-1.113	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.033	0.030	6.175	-0.600	-0.600	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.040	-0.019	2.026	-0.587	0.408	2.474	-1.104	-2.366	0.002
111	A	114	PHE	0	0.030	-0.014	3.072	-4.784	-1.702	0.457	-1.140	-2.398	-0.010
112	A	115	MET	0	0.012	0.034	4.263	0.354	0.512	-0.001	-0.004	-0.153	0.000
113	A	116	LEU	0	-0.086	-0.043	3.221	0.666	1.387	0.055	-0.128	-0.648	0.000
114	A	117	ALA	0	-0.041	-0.014	2.278	-2.898	-2.218	3.975	-1.738	-2.917	-0.009
115	A	118	GLU	-1	-0.899	-0.963	2.998	-14.795	-16.739	0.238	2.107	-0.401	-0.002
116	A	119	PHE	0	-0.095	-0.039	2.381	-5.377	-0.815	2.818	-1.461	-5.918	-0.004
117	A	120	ASP	-1	-0.793	-0.896	6.099	-19.845	-19.845	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.027	-0.015	6.279	-0.146	-0.146	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.080	-0.022	2.219	-4.172	-4.184	3.721	-0.664	-3.045	-0.006
120	A	123	VAL	0	0.017	0.015	4.422	4.521	4.753	-0.001	-0.022	-0.210	0.000
121	A	124	GLY	0	-0.015	-0.010	5.721	-3.154	-3.154	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.056	-0.038	6.512	5.637	5.637	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.022	0.010	7.098	2.440	2.440	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.045	-0.003	8.047	2.715	2.715	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.054	0.040	10.927	-1.540	-1.540	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.917	-0.966	13.436	-19.070	-19.070	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.047	-0.019	8.745	-0.125	-0.125	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.021	0.002	9.813	-2.169	-2.169	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.012	0.014	9.957	2.441	2.441	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.001	-0.014	12.586	0.321	0.321	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.877	0.934	15.338	16.275	16.275	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.003	0.009	13.604	1.096	1.096	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.009	0.004	14.470	-1.002	-1.002	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.058	0.039	11.677	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.049	0.021	11.580	1.243	1.243	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.024	0.001	12.866	1.197	1.197	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.800	-0.885	14.658	-18.296	-18.296	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.003	-0.027	16.883	1.762	1.762	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.032	-0.011	15.544	0.926	0.926	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.004	0.008	17.134	0.846	0.846	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.066	-0.025	20.587	0.948	0.948	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.076	-0.035	22.024	0.437	0.437	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.019	0.004	24.310	0.463	0.463	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.040	-0.026	22.791	0.400	0.400	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.049	-0.024	18.590	0.167	0.167	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.958	0.981	22.669	11.390	11.390	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.924	-0.964	21.636	-12.609	-12.609	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.911	-0.955	19.480	-15.112	-15.112	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.038	0.026	16.804	-0.613	-0.613	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.008	-0.003	10.190	0.396	0.396	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.003	0.011	12.792	-0.489	-0.489	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.010	-0.026	5.162	-0.468	-0.468	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.034	0.029	9.277	0.472	0.472	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.031	-0.033	2.752	-0.733	0.752	0.414	-0.679	-1.219	-0.003
155	A	158	ASN	0	0.067	0.056	7.784	0.531	0.531	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.907	0.935	8.896	14.001	14.001	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.878	-0.949	10.696	-15.842	-15.842	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.075	-0.066	11.549	0.750	0.750	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.964	-0.967	14.853	-11.929	-11.929	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.039	0.000	17.600	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.046	0.006	16.177	-0.208	-0.208	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.034	-0.020	16.836	0.661	0.661	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.027	0.008	14.879	0.262	0.262	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.013	-0.002	12.631	-0.339	-0.339	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.063	0.012	9.498	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.058	0.006	7.979	-1.178	-1.178	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.063	-0.038	9.047	1.188	1.188	0.000	0.000	0.000	0.000
168	A	171	ILE	0	-0.005	0.029	8.514	-0.434	-0.434	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.017	-0.018	10.418	1.174	1.174	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.028	-0.018	12.779	-0.634	-0.634	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.010	-0.031	15.828	0.945	0.945	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.038	0.012	17.367	0.842	0.842	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.002	-0.006	16.424	-0.968	-0.968	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.835	-0.914	16.204	-12.887	-12.887	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.012	-0.027	17.767	-0.218	-0.218	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.067	-0.030	18.700	0.534	0.534	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.028	-0.014	14.801	0.074	0.074	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.013	0.015	15.983	-0.741	-0.741	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.943	-0.962	18.406	-11.016	-11.016	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.040	-0.020	21.186	-0.317	-0.317	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.022	-0.019	23.348	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.051	0.019	16.491	-0.136	-0.136	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.088	-0.034	20.335	1.158	1.158	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.068	-0.059	19.507	-0.297	-0.297	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.025	-0.004	17.046	0.749	0.749	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.004	-0.009	18.057	-0.944	-0.944	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.045	-0.007	13.296	-0.274	-0.274	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.023	0.008	14.832	0.909	0.909	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.842	0.926	15.567	17.682	17.682	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.036	0.022	14.807	-1.164	-1.164	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.063	-0.001	13.325	0.661	0.661	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.017	-0.012	8.632	-1.961	-1.961	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.010	0.020	7.674	3.195	3.195	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.040	-0.045	9.402	-1.236	-1.236	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.005	-0.007	11.239	1.749	1.749	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.039	0.018	14.515	-0.891	-0.891	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.077	-0.025	14.835	0.116	0.116	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.748	0.837	17.699	14.301	14.301	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.084	0.045	20.013	0.669	0.669	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.020	0.000	17.511	-0.443	-0.443	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.023	-0.011	20.580	0.483	0.483	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.048	0.033	21.674	-0.521	-0.521	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.028	0.020	23.973	0.491	0.491	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.058	-0.031	26.389	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.010	-0.022	27.978	0.459	0.459	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.016	-0.009	24.287	-0.279	-0.279	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.041	0.012	23.810	0.090	0.090	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.045	0.015	19.056	-0.244	-0.244	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.130	-0.053	16.667	-0.299	-0.299	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.784	-0.883	20.685	-11.889	-11.889	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.972	-0.978	23.086	-11.591	-11.591	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.078	-0.037	21.120	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.023	0.014	12.882	0.096	0.096	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.037	0.020	11.583	-0.457	-0.457	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.016	-0.005	4.637	0.643	0.707	-0.001	-0.001	-0.061	0.000
216	A	220	VAL	0	0.011	0.009	8.171	-0.689	-0.689	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.789	-0.897	2.089	-93.973	-90.828	4.608	-3.724	-4.029	-0.054
218	A	222	THR	0	0.013	-0.013	4.637	-1.269	-0.883	0.000	-0.075	-0.310	0.000
219	A	223	GLY	0	0.017	0.023	2.299	0.289	0.747	4.650	-1.905	-3.203	-0.018
220	A	224	ALA	0	-0.026	-0.004	2.299	-17.016	-12.977	5.983	-2.907	-7.115	-0.046
221	A	225	SER	0	-0.022	-0.053	2.319	0.148	2.436	2.894	-1.539	-3.643	-0.010
222	A	226	TYR	0	-0.037	-0.016	3.555	4.594	4.904	0.026	0.017	-0.352	0.000
223	A	227	ILE	0	-0.002	0.037	7.208	-2.370	-2.370	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.041	-0.031	7.760	0.617	0.617	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.089	0.040	9.844	0.068	0.068	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.033	0.015	11.928	-0.182	-0.182	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.015	-0.063	13.523	0.264	0.264	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.046	-0.019	14.862	0.570	0.570	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.001	0.001	15.835	0.812	0.812	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.019	0.002	13.075	0.580	0.580	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.871	-0.915	16.430	-13.859	-13.859	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.932	0.973	19.226	12.630	12.630	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.015	-0.019	16.695	0.387	0.387	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.023	-0.039	15.597	0.642	0.642	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.970	-0.961	20.129	-10.852	-10.852	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.037	-0.020	23.357	0.489	0.489	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.056	-0.027	19.418	0.300	0.300	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.002	0.020	23.398	0.221	0.221	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.043	-0.021	19.008	0.173	0.173	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.852	0.930	20.168	11.699	11.699	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.969	1.003	15.626	15.244	15.244	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.855	0.935	13.336	15.646	15.646	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.066	-0.044	12.327	-0.079	-0.079	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.011	-0.012	8.479	-0.323	-0.323	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.764	-0.873	10.037	-18.604	-18.604	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.037	0.001	11.919	0.733	0.733	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.042	-0.025	15.011	-0.150	-0.150	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.102	0.043	17.137	0.314	0.314	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.886	0.952	20.179	9.803	9.803	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.065	0.048	16.787	0.151	0.151	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.001	-0.008	22.168	-0.168	-0.168	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.929	-0.993	24.328	-10.386	-10.386	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.006	0.020	21.370	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	258	PRO	0	-0.007	-0.025	22.041	-0.176	-0.176	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.084	-0.036	23.705	0.160	0.160	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.026	0.014	20.261	0.086	0.086	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.016	0.008	23.377	0.037	0.037	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.845	-0.918	21.353	-12.500	-12.500	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.032	-0.021	17.540	0.093	0.093	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.025	-0.001	19.164	-0.351	-0.351	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.033	0.008	15.662	-0.460	-0.460	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.064	0.054	19.146	-0.159	-0.159	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.041	0.016	15.402	-0.370	-0.370	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.002	-0.007	19.404	0.523	0.523	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.005	-0.011	21.556	0.444	0.444	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.916	0.957	22.226	12.206	12.206	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.860	-0.939	22.105	-13.591	-13.591	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.026	-0.011	16.901	0.130	0.130	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.018	-0.002	18.400	-0.473	-0.473	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.048	-0.005	13.083	-0.197	-0.197	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.026	0.005	17.370	0.574	0.574	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.062	0.040	17.533	-0.727	-0.727	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.022	-0.034	17.348	-0.600	-0.600	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.819	-0.913	14.296	-15.376	-15.376	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.038	-0.031	12.882	-1.241	-1.241	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.032	-0.001	14.014	-0.654	-0.654	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.046	0.028	8.615	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.036	-0.036	14.678	0.223	0.223	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.881	-0.933	13.800	-14.337	-14.337	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.057	-0.047	18.436	0.728	0.728	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.078	0.044	22.022	-0.219	-0.219	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.049	-0.023	24.250	0.312	0.312	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.046	0.025	24.590	-0.277	-0.277	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.875	0.923	25.864	8.625	8.625	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.968	0.978	20.753	10.818	10.818	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.023	-0.007	18.052	0.154	0.154	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.042	0.025	10.898	0.548	0.548	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.016	0.022	14.034	0.206	0.206	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.018	-0.015	9.794	-1.091	-1.091	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.037	0.010	10.366	-1.706	-1.706	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.069	-0.030	8.932	0.570	0.570	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.025	0.012	10.998	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.012	-0.013	3.490	-1.937	-1.598	0.005	-0.061	-0.282	0.000
294	A	299	ASP	-1	-0.802	-0.845	8.715	-19.974	-19.974	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.029	0.001	6.915	-0.829	-0.829	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.001	0.000	8.943	1.951	1.951	0.000	0.000	0.000	0.000
297	A	302	PRO	0	-0.001	0.028	11.099	-1.144	-1.144	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.027	-0.034	12.204	-0.347	-0.347	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.042	0.008	7.306	1.342	1.342	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.019	0.023	10.639	-0.151	-0.151	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.000	-0.024	11.715	1.039	1.039	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.034	-0.011	8.799	1.204	1.204	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.023	0.012	10.749	-1.068	-1.068	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.029	-0.012	6.154	-0.981	-0.981	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.009	-0.014	8.253	1.376	1.376	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.077	0.029	6.405	-1.757	-1.757	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.007	-0.014	3.136	3.713	4.013	0.029	-0.076	-0.253	0.000
308	A	313	THR	0	-0.059	-0.044	5.213	2.030	2.052	-0.001	-0.002	-0.019	0.000
309	A	314	PHE	0	-0.030	-0.010	8.647	2.053	2.053	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.012	-0.017	6.125	1.408	1.408	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.876	0.961	6.336	23.562	23.562	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.787	0.915	9.484	15.788	15.788	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.037	-0.026	12.063	1.494	1.494	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.095	0.054	11.920	-1.566	-1.566	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.014	-0.025	10.669	0.137	0.137	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.859	-0.904	12.453	-16.227	-16.227	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.031	-0.027	9.386	-0.396	-0.396	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.729	-0.903	14.080	-14.533	-14.533	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.868	0.911	13.633	19.200	19.200	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.902	0.975	16.917	12.976	12.976	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.065	-0.044	20.141	0.963	0.963	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.028	-0.005	16.957	-0.655	-0.655	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.913	0.970	17.373	14.263	14.263	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.042	0.018	11.790	-0.699	-0.699	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.013	-0.001	15.728	1.156	1.156	0.000	0.000	0.000	0.000
326	A	331	PHE	0	-0.005	0.004	12.433	-0.928	-0.928	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.045	0.012	16.207	1.018	1.018	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.020	-0.005	16.281	-0.791	-0.791	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.006	0.006	13.536	0.364	0.364	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.022	0.007	15.581	-1.632	-1.632	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:885:5IG)