FMO DATABASE

FMODB ID: XQNRY

Calculation Name: 2G1R-A-Xray38

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl]ethyl}acetamide

ligand 3-letter code: 3IG

PDB ID: 2G1R

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
LigandCharge	3IG=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5195009.586312
FMO2-HF: Nuclear repulsion	5064396.131931
FMO2-HF: Total energy	-130613.454381
FMO2-MP2: Total energy	-130991.694878

3D Structure

Snapshot

Ligand structure

3IG

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.
-334.834	-318.377	121.293	-49.863	-87.888	0.268

Interactive mode: IFIE and PIEDA for fragment #331(A:885:3IG)

Summations of interaction energy for fragment #331(A:885:3IG)

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.
-334.834	-318.377	121.293	-49.863	-87.888	-0.268

Interaction energy analysis for fragmet #331(A:885:3IG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.730 / q_NPA : 0.858

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	0.816	0.903	17.817	14.894	14.894	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.060	0.048	14.987	-0.441	-0.441	0.000	0.000	0.000	0.000
3	A	5	VAL	0	-0.038	-0.017	11.447	0.707	0.707	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.018	0.005	11.599	-0.651	-0.651	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.036	-0.012	5.881	-0.683	-0.683	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.009	-0.009	8.297	1.055	1.055	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.039	0.004	6.688	-0.286	-0.286	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.044	0.019	5.980	0.592	0.592	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.059	0.017	6.891	-0.594	-0.594	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.777	-0.889	6.953	-19.005	-19.005	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.113	-0.051	4.046	-2.507	-2.265	0.000	-0.043	-0.199	0.000
12	A	14	GLN	0	0.026	0.027	2.076	-15.102	-11.848	9.987	-5.494	-7.747	0.008
13	A	15	TYR	0	0.005	0.004	1.686	-4.393	-19.825	21.632	-1.249	-4.951	0.039
14	A	16	TYR	0	0.003	-0.009	3.573	-4.828	-3.817	0.056	-0.308	-0.759	0.001
15	A	17	GLY	0	0.040	0.010	5.837	1.475	1.475	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.934	-0.965	9.540	-15.819	-15.819	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.049	-0.015	10.283	-0.245	-0.245	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.023	-0.002	13.564	0.332	0.332	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.007	0.003	12.601	-0.224	-0.224	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.032	0.017	17.052	0.354	0.354	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.095	-0.036	20.570	0.125	0.125	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.046	-0.005	24.035	0.311	0.311	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.010	-0.001	19.916	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.027	0.028	17.845	-0.293	-0.293	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.041	-0.028	15.822	-0.938	-0.938	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.070	0.028	10.843	0.062	0.062	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.967	1.006	9.048	17.012	17.012	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.005	-0.005	6.264	-1.254	-1.254	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.060	0.043	2.275	-2.137	0.739	3.218	-1.337	-4.758	0.006
30	A	32	PHE	0	-0.011	-0.002	4.397	-3.229	-2.949	0.000	-0.021	-0.259	0.000
31	A	33	ASP	-1	-0.651	-0.725	1.539	-136.853	-152.172	40.880	-15.654	-9.907	-0.129
32	A	34	THR	0	-0.022	-0.002	4.283	0.055	0.365	0.000	-0.055	-0.255	0.000
33	A	35	GLY	0	0.021	0.000	2.001	8.296	8.000	3.244	-1.759	-1.189	-0.003
34	A	36	SER	0	-0.100	-0.078	2.772	8.738	12.758	0.289	-1.256	-3.053	-0.011
35	A	37	SER	0	0.022	-0.013	4.434	1.636	1.712	0.000	-0.011	-0.065	0.000
36	A	38	ASN	0	-0.025	-0.010	7.093	2.964	2.964	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.030	0.021	6.792	-3.487	-3.487	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.041	-0.017	4.389	4.048	4.475	-0.001	-0.018	-0.408	0.000
39	A	41	VAL	0	0.041	0.030	8.011	-2.047	-2.047	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.038	0.015	9.845	0.651	0.651	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.026	0.020	12.476	1.011	1.011	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.021	0.022	15.934	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.891	0.937	18.653	13.957	13.957	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.061	-0.022	9.632	-0.424	-0.424	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.020	0.017	16.516	0.553	0.553	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.956	0.967	16.401	12.668	12.668	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.000	-0.003	16.799	0.089	0.089	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.034	-0.005	12.120	-0.346	-0.346	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.022	-0.013	11.738	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.055	0.019	7.987	0.270	0.270	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.098	-0.041	12.531	0.562	0.562	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.043	-0.035	10.258	0.812	0.812	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.008	0.028	6.161	0.128	0.128	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.790	0.900	11.264	15.780	15.780	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.057	-0.039	13.337	-0.884	-0.884	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.035	-0.009	15.342	0.644	0.644	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.839	-0.897	17.010	-12.098	-12.098	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.020	-0.001	20.693	0.298	0.298	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.149	-0.099	22.090	0.464	0.464	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.859	-0.923	23.463	-10.645	-10.645	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.124	-0.079	22.109	0.211	0.211	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.038	-0.032	24.247	0.142	0.142	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.069	-0.051	22.715	0.363	0.363	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.017	0.006	20.508	-0.071	-0.071	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.900	0.951	22.241	11.812	11.812	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.046	0.024	21.899	-0.596	-0.596	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.833	0.903	20.082	13.833	13.833	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.018	-0.001	20.405	0.473	0.473	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.027	0.008	18.462	0.256	0.256	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.899	-0.945	17.456	-15.290	-15.290	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.055	-0.029	11.238	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.019	-0.009	10.677	0.252	0.252	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.010	-0.005	6.732	0.213	0.213	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.946	0.961	6.771	22.594	22.594	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.055	0.034	2.449	-7.448	-1.371	4.351	-2.047	-8.381	-0.001
76	A	79	SER	0	0.007	-0.008	2.188	-1.568	-0.605	2.624	-1.255	-2.332	-0.012
77	A	80	THR	0	-0.011	-0.009	1.919	-1.972	1.794	3.490	-2.407	-4.849	0.001
78	A	81	GLY	0	0.046	0.023	3.766	1.973	2.510	0.005	-0.080	-0.462	0.000
79	A	82	THR	0	-0.069	-0.036	4.417	-2.508	-2.283	-0.001	-0.025	-0.199	0.000
80	A	83	VAL	0	0.033	0.034	5.505	1.220	1.220	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.009	0.002	8.138	-0.670	-0.670	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.091	0.050	11.688	0.165	0.165	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.005	0.007	14.526	0.593	0.593	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.024	-0.008	14.104	-0.445	-0.445	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.048	-0.059	16.304	1.334	1.334	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.007	-0.005	16.989	-0.461	-0.461	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.652	-0.770	18.601	-12.597	-12.597	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.041	-0.021	18.852	-0.621	-0.621	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.029	0.003	13.310	-0.251	-0.251	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.061	-0.025	16.673	0.611	0.611	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.054	0.012	13.182	-0.828	-0.828	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.047	0.025	15.617	0.440	0.440	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.021	-0.024	17.205	0.296	0.296	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.001	0.013	18.480	0.580	0.580	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.015	0.012	18.995	-0.398	-0.398	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.004	0.007	16.858	0.370	0.370	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.013	0.008	18.905	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.039	0.018	13.668	0.558	0.558	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.050	-0.019	16.148	0.794	0.794	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.008	-0.014	12.043	-1.282	-1.282	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.014	-0.002	11.391	1.292	1.292	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.755	-0.849	12.059	-16.034	-16.034	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.007	-0.015	9.165	0.442	0.442	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.002	-0.035	12.594	0.789	0.789	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.970	-0.974	12.233	-16.251	-16.251	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.029	0.005	7.191	-1.350	-1.350	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.007	-0.004	6.966	1.327	1.327	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.046	0.023	7.151	-1.043	-1.043	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.039	0.029	6.312	-0.661	-0.661	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.046	-0.014	2.054	-0.322	0.329	3.373	-1.191	-2.832	0.004
111	A	114	PHE	0	0.039	-0.010	2.732	-5.662	-2.236	0.904	-1.333	-2.998	-0.015
112	A	115	MET	0	-0.011	0.012	4.163	0.659	0.813	-0.001	0.000	-0.153	0.000
113	A	116	LEU	0	-0.074	-0.037	2.982	0.610	1.395	0.168	-0.167	-0.786	0.001
114	A	117	ALA	0	-0.029	0.000	2.231	-1.882	-0.971	2.678	-1.160	-2.428	-0.006
115	A	118	GLU	-1	-0.902	-0.947	3.034	-14.128	-15.248	0.178	1.281	-0.340	-0.001
116	A	119	PHE	0	-0.101	-0.043	2.612	-6.163	-0.970	1.910	-1.539	-5.563	-0.001
117	A	120	ASP	-1	-0.783	-0.908	6.142	-19.398	-19.398	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.014	-0.018	6.602	-0.339	-0.339	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.081	-0.033	2.200	-4.311	-4.151	3.561	-0.666	-3.055	-0.007
120	A	123	VAL	0	0.013	0.006	4.476	4.273	4.490	-0.001	-0.019	-0.198	0.000
121	A	124	GLY	0	-0.009	-0.002	5.717	-3.242	-3.242	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.065	-0.037	6.552	5.983	5.983	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.042	0.023	7.319	2.244	2.244	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.043	-0.001	8.210	2.752	2.752	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.045	0.016	11.067	-1.536	-1.536	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.919	-0.966	13.462	-19.087	-19.087	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.052	-0.021	8.937	0.056	0.056	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.013	0.013	9.991	-2.142	-2.142	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.012	0.007	10.163	2.366	2.366	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.006	-0.015	12.773	0.332	0.332	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.886	0.934	15.424	16.395	16.395	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.011	0.007	13.555	1.036	1.036	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.012	0.006	14.496	-1.019	-1.019	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.057	0.034	11.665	-0.133	-0.133	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.049	0.016	11.537	1.342	1.342	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.023	0.004	13.017	1.230	1.230	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.800	-0.889	14.833	-18.363	-18.363	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.015	-0.026	16.884	1.859	1.859	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.034	-0.014	15.715	0.958	0.958	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.002	0.004	17.493	0.867	0.867	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.084	-0.042	20.648	0.913	0.913	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.100	-0.065	21.721	0.978	0.978	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.026	0.005	24.416	0.491	0.491	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.019	-0.015	22.964	0.411	0.411	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.056	-0.023	18.699	0.137	0.137	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.944	0.978	22.990	11.419	11.419	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.935	-0.971	21.493	-12.790	-12.790	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.910	-0.961	19.101	-15.954	-15.954	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.040	0.019	16.905	-0.675	-0.675	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.005	0.003	10.085	0.449	0.449	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.022	0.034	12.705	-0.569	-0.569	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.013	-0.023	5.304	-0.332	-0.332	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.041	0.031	9.427	0.413	0.413	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.031	-0.026	2.484	0.287	1.758	0.416	-0.648	-1.239	-0.004
155	A	158	ASN	0	0.054	0.047	8.064	0.131	0.131	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.892	0.925	9.080	14.140	14.140	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.861	-0.937	10.660	-14.793	-14.793	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.082	-0.056	11.491	0.789	0.789	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.917	-0.937	14.777	-11.379	-11.379	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.057	-0.021	17.591	0.771	0.771	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.011	-0.005	16.804	-0.243	-0.243	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.066	-0.045	17.926	0.149	0.149	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.007	0.012	15.055	0.152	0.152	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.024	-0.005	13.172	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.059	0.008	10.040	-0.143	-0.143	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.057	0.004	8.340	-0.971	-0.971	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.030	-0.026	9.425	0.708	0.708	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.000	0.033	8.786	-0.489	-0.489	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.014	-0.010	10.744	1.275	1.275	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.013	-0.014	13.183	-0.603	-0.603	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.008	-0.026	16.002	0.978	0.978	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.027	0.009	17.501	0.875	0.875	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.004	-0.020	16.451	-0.942	-0.942	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.859	-0.927	16.424	-12.514	-12.514	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.032	-0.044	17.902	-0.189	-0.189	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.073	-0.027	19.093	0.469	0.469	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.031	-0.019	14.879	0.094	0.094	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.008	0.028	15.994	-0.711	-0.711	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.950	-0.966	18.314	-10.942	-10.942	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.030	-0.013	21.440	-0.284	-0.284	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.013	-0.022	23.281	-0.151	-0.151	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.047	0.021	16.365	-0.182	-0.182	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.097	-0.046	20.442	1.144	1.144	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.072	-0.055	19.397	-0.300	-0.300	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.026	-0.001	17.350	0.770	0.770	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.000	-0.005	18.049	-0.914	-0.914	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.048	-0.008	13.161	-0.334	-0.334	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.019	-0.002	14.960	0.975	0.975	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.848	0.928	15.791	18.162	18.162	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.020	0.020	14.976	-1.241	-1.241	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.059	-0.005	13.541	0.657	0.657	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.019	-0.010	8.869	-1.879	-1.879	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.007	0.016	7.680	3.235	3.235	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.053	-0.047	9.313	-1.190	-1.190	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.010	0.001	11.257	1.830	1.830	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.039	0.019	14.429	-0.800	-0.800	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.070	-0.021	14.674	0.017	0.017	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.743	0.842	17.655	14.607	14.607	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.076	0.041	20.133	0.643	0.643	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.003	0.015	17.324	-0.515	-0.515	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.015	-0.008	20.528	0.500	0.500	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.044	0.032	21.462	-0.498	-0.498	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.043	0.029	23.736	0.502	0.502	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.055	-0.031	26.157	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.004	-0.032	27.576	0.485	0.485	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.000	-0.001	24.103	-0.344	-0.344	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.010	0.038	23.278	0.152	0.152	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.026	0.005	19.091	-0.203	-0.203	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.140	-0.064	16.583	-0.333	-0.333	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.848	-0.909	20.632	-11.527	-11.527	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.957	-0.979	23.252	-11.737	-11.737	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.065	-0.020	21.084	-0.088	-0.088	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.023	0.012	12.732	0.135	0.135	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.031	0.019	11.474	-0.476	-0.476	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.015	0.002	4.757	0.637	0.704	-0.001	-0.001	-0.065	0.000
216	A	220	VAL	0	0.010	0.011	8.058	-0.963	-0.963	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.785	-0.898	2.025	-99.641	-96.868	5.583	-4.116	-4.239	-0.060
218	A	222	THR	0	0.001	-0.036	4.696	-3.293	-2.941	-0.001	-0.040	-0.312	0.000
219	A	223	GLY	0	0.036	0.026	2.524	-0.065	1.740	3.253	-1.907	-3.152	-0.014
220	A	224	ALA	0	-0.057	-0.012	1.950	-24.632	-21.444	8.250	-4.167	-7.272	-0.058
221	A	225	SER	0	-0.020	-0.032	2.504	1.096	3.749	1.170	-1.035	-2.788	-0.006
222	A	226	TYR	0	-0.016	-0.016	4.304	5.444	5.827	0.003	-0.036	-0.349	0.000
223	A	227	ILE	0	-0.021	0.025	7.549	-2.990	-2.990	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.038	-0.028	7.630	0.939	0.939	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.094	0.036	9.622	0.414	0.414	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.037	0.036	11.517	-0.455	-0.455	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.034	-0.039	13.438	0.239	0.239	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.030	-0.013	14.865	0.466	0.466	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.021	-0.021	15.736	0.850	0.850	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.030	0.000	12.850	0.423	0.423	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.853	-0.890	16.194	-14.293	-14.293	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.879	0.945	19.073	12.807	12.807	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.011	-0.014	16.725	0.408	0.408	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.021	-0.026	15.337	0.609	0.609	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.943	-0.971	19.980	-11.299	-11.299	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.049	-0.018	23.187	0.527	0.527	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.051	-0.021	19.588	0.274	0.274	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.008	0.017	23.679	0.295	0.295	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.048	-0.017	19.077	0.185	0.185	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.851	0.914	19.930	12.124	12.124	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.977	1.008	15.402	15.841	15.841	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.852	0.933	13.355	15.994	15.994	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.070	-0.048	12.256	-0.221	-0.221	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.019	-0.011	8.333	-0.333	-0.333	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.768	-0.872	9.848	-19.192	-19.192	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.019	-0.031	11.872	0.752	0.752	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.036	-0.012	15.246	-0.090	-0.090	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.059	0.022	17.372	0.288	0.288	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.906	0.964	20.667	10.426	10.426	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.060	0.043	17.170	0.085	0.085	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.006	-0.017	22.656	-0.205	-0.205	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.911	-0.980	24.933	-10.452	-10.452	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.004	0.026	21.565	-0.088	-0.088	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.010	-0.014	22.011	-0.159	-0.159	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.099	-0.047	23.318	0.210	0.210	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.029	0.010	19.939	0.114	0.114	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.019	0.007	23.083	0.061	0.061	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.858	-0.919	21.163	-12.652	-12.652	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.024	-0.018	17.469	0.078	0.078	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.020	0.006	18.903	-0.373	-0.373	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.030	0.007	15.351	-0.436	-0.436	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.048	0.053	18.928	-0.280	-0.280	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.049	0.014	15.521	-0.378	-0.378	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.009	-0.011	19.369	0.523	0.523	0.000	0.000	0.000	0.000
265	A	269	GLY	0	0.011	-0.010	21.665	0.414	0.414	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.903	0.955	21.911	12.498	12.498	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.868	-0.944	21.835	-13.836	-13.836	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.029	-0.012	16.931	0.185	0.185	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.026	0.002	18.416	-0.449	-0.449	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.054	-0.009	12.977	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.021	-0.004	17.188	0.427	0.427	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.030	0.019	17.289	-0.734	-0.734	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.001	-0.025	17.265	-0.468	-0.468	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.799	-0.897	14.000	-15.362	-15.362	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.042	-0.036	12.592	-1.324	-1.324	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.009	0.022	13.925	-0.679	-0.679	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.034	0.021	9.033	0.141	0.141	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.031	-0.039	14.882	0.333	0.333	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.872	-0.934	14.205	-14.047	-14.047	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.057	-0.043	18.856	0.638	0.638	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.082	0.045	22.429	-0.277	-0.277	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.032	-0.009	24.661	0.332	0.332	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.041	0.016	24.913	-0.275	-0.275	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.878	0.928	26.119	8.604	8.604	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.964	0.980	21.083	10.668	10.668	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.033	-0.013	18.214	0.107	0.107	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.045	0.028	11.233	0.553	0.553	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.019	0.024	14.383	0.268	0.268	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.027	-0.018	9.584	-1.115	-1.115	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.040	0.013	10.563	-1.918	-1.918	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.069	-0.035	8.430	0.421	0.421	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.026	0.012	10.780	-0.100	-0.100	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.023	-0.027	4.970	-1.177	-1.177	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.808	-0.861	8.692	-20.099	-20.099	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.038	-0.011	6.610	-0.724	-0.724	0.000	0.000	0.000	0.000
296	A	301	PRO	0	-0.004	-0.001	8.968	1.818	1.818	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.019	0.030	11.096	-1.176	-1.176	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.039	-0.038	12.370	-0.352	-0.352	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.044	0.013	7.308	1.317	1.317	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.036	0.028	10.651	-0.272	-0.272	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.009	-0.027	11.543	1.094	1.094	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.039	-0.022	8.885	1.067	1.067	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.012	0.014	10.652	-1.129	-1.129	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.015	-0.002	5.993	-0.862	-0.862	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.009	-0.014	8.134	0.979	0.979	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.085	0.042	5.863	-2.101	-2.101	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.017	-0.006	2.903	4.597	4.922	0.077	-0.097	-0.304	0.000
308	A	313	THR	0	-0.056	-0.043	5.016	2.579	2.625	-0.001	-0.003	-0.042	0.000
309	A	314	PHE	0	-0.030	-0.011	8.326	2.282	2.282	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.004	-0.012	5.988	1.470	1.470	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.853	0.947	6.270	23.463	23.463	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.794	0.919	9.528	15.960	15.960	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.026	-0.019	12.134	1.570	1.570	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.132	0.079	12.197	-1.596	-1.596	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.037	-0.040	10.645	-0.219	-0.219	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.848	-0.903	12.328	-16.294	-16.294	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.028	-0.024	9.572	-0.521	-0.521	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.714	-0.878	14.101	-14.667	-14.667	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.886	0.926	13.739	19.246	19.246	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.937	0.982	16.968	12.586	12.586	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.083	-0.048	20.102	0.928	0.928	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.045	-0.013	16.977	-0.682	-0.682	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.905	0.960	17.301	14.410	14.410	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.022	0.007	11.712	-0.663	-0.663	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.016	-0.002	15.776	1.094	1.094	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.002	0.002	12.391	-1.002	-1.002	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.043	0.013	16.311	1.061	1.061	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.053	-0.016	16.396	-0.808	-0.808	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.007	0.002	13.681	0.305	0.305	0.000	0.000	0.000	0.000
330	A	335	ARG	0	0.011	0.010	15.748	-1.539	-1.539	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:885:3IG)