FMO DATABASE

FMODB ID: GQJM1

Calculation Name: 2G1S-A-Xray76

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 4IG

PDB ID: 2G1S

Chain ID: A

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	-5208903.99223
FMO2-HF: Nuclear repulsion	5077996.078138
FMO2-HF: Total energy	-130907.914092
FMO2-MP2: Total energy	-131286.835733

3D Structure

Snapshot

Ligand structure

4IG

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.
-120.120	-83.327	89.030	-38.627	-87.198	0.125

Interactive mode: IFIE and PIEDA for fragment #331(A:885:4IG )

Summations of interaction energy for fragment #331(A:885:4IG )

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.
-120.12	-83.327	89.03	-38.627	-87.198	-0.125

Interaction energy analysis for fragmet #331(A:885:4IG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.126 / q_NPA : -0.079

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	0.802	0.895	17.463	0.659	0.659	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.050	0.045	14.588	-0.084	-0.084	0.000	0.000	0.000	0.000
3	A	5	VAL	0	0.005	0.011	11.123	0.117	0.117	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.014	0.005	11.423	-0.139	-0.139	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.036	-0.016	5.447	0.031	0.031	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.022	-0.016	8.131	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.024	0.006	6.874	0.667	0.667	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.047	0.021	5.483	-0.432	-0.432	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.041	0.011	6.629	0.329	0.329	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.791	-0.895	7.012	-0.878	-0.878	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.117	-0.050	3.973	-0.631	-0.259	0.000	-0.061	-0.312	0.000
12	A	14	GLN	0	0.035	0.049	2.068	-11.051	-8.353	9.919	-4.080	-8.537	0.006
13	A	15	TYR	0	0.022	0.018	2.209	-6.625	-5.087	3.224	-1.095	-3.668	0.013
14	A	16	TYR	0	-0.025	-0.022	3.110	-1.353	-0.378	0.106	-0.358	-0.724	-0.005
15	A	17	GLY	0	0.049	0.019	5.825	-0.260	-0.260	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.983	-0.986	9.158	0.396	0.396	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.040	-0.012	10.020	-0.182	-0.182	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.038	-0.014	13.331	0.115	0.115	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.017	0.010	12.362	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.033	0.022	16.829	0.053	0.053	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.084	-0.026	20.385	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.048	-0.010	23.872	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.017	0.000	19.758	0.012	0.012	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.037	0.035	17.842	0.077	0.077	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.001	-0.014	15.750	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.037	0.020	10.870	0.077	0.077	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.968	1.000	9.546	-1.189	-1.189	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.003	0.002	6.196	0.213	0.213	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.067	0.039	2.328	-3.349	-0.657	2.487	-1.163	-4.016	0.005
30	A	32	PHE	0	-0.036	-0.018	4.028	-0.859	-0.529	0.002	-0.063	-0.269	0.000
31	A	33	ASP	-1	-0.644	-0.781	1.951	-14.192	-19.708	19.061	-5.059	-8.487	-0.050
32	A	34	THR	0	-0.052	-0.020	4.128	0.159	0.409	0.001	-0.052	-0.199	0.000
33	A	35	GLY	0	0.028	0.000	2.134	2.084	2.193	2.430	-1.479	-1.060	0.001
34	A	36	SER	0	-0.119	-0.071	2.973	4.634	5.006	0.107	0.680	-1.160	0.003
35	A	37	SER	0	0.021	-0.017	4.813	-0.757	-0.725	-0.001	-0.005	-0.026	0.000
36	A	38	ASN	0	-0.029	-0.012	7.204	0.112	0.112	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.039	0.026	7.002	-0.223	-0.223	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.039	-0.015	4.424	-0.176	0.189	-0.001	-0.020	-0.345	0.000
39	A	41	VAL	0	0.040	0.033	7.920	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.042	0.014	9.757	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.037	0.027	12.461	-0.087	-0.087	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.020	0.027	15.924	0.064	0.064	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.899	0.941	18.656	-0.344	-0.344	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.082	-0.041	11.166	0.027	0.027	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.015	0.022	16.566	0.002	0.002	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.942	0.962	16.644	-0.542	-0.542	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.007	-0.003	18.074	0.023	0.023	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.028	-0.004	12.302	0.068	0.068	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.026	-0.010	13.326	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.071	0.025	9.203	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.099	-0.042	13.480	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.046	-0.034	11.628	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.022	0.043	7.338	0.071	0.071	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.821	0.920	12.734	-0.634	-0.634	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.063	-0.042	13.995	0.023	0.023	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.030	-0.012	15.155	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.845	-0.921	16.876	0.334	0.334	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.018	0.006	20.549	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.135	-0.074	22.013	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.864	-0.922	23.377	0.230	0.230	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.120	-0.085	21.832	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.058	-0.037	24.063	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.060	-0.050	22.569	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.015	0.007	20.632	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.898	0.952	22.143	0.015	0.015	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.040	0.021	21.983	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.833	0.898	20.167	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.016	-0.005	20.471	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.026	0.013	18.391	0.012	0.012	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.899	-0.945	17.412	0.373	0.373	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.065	-0.028	11.197	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.014	-0.013	10.992	0.037	0.037	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.020	-0.014	6.682	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.939	0.955	6.956	-1.041	-1.041	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.074	0.055	2.623	-8.271	-1.752	3.292	-2.017	-7.794	0.009
76	A	79	SER	0	-0.001	-0.016	2.345	-2.001	-0.781	1.843	-0.932	-2.131	-0.002
77	A	80	THR	0	-0.009	-0.011	2.105	-12.951	-6.437	3.295	-3.518	-6.290	0.015
78	A	81	GLY	0	0.032	0.018	4.014	-0.800	-0.290	0.002	-0.059	-0.453	0.000
79	A	82	THR	0	-0.071	-0.036	4.509	-0.128	0.114	-0.001	-0.018	-0.224	0.000
80	A	83	VAL	0	0.035	0.029	5.698	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.024	0.017	8.343	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.070	0.037	11.907	0.026	0.026	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.005	0.015	14.672	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.034	-0.016	14.115	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.043	-0.057	16.414	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.006	-0.002	17.058	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.661	-0.795	18.387	0.078	0.078	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.045	-0.015	18.689	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.033	0.005	12.939	0.031	0.031	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.060	-0.020	16.427	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.055	0.005	12.956	0.016	0.016	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.040	0.024	15.394	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.014	-0.023	16.717	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.010	0.013	18.262	0.014	0.014	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.009	0.007	18.607	0.021	0.021	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.001	0.004	16.451	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.020	0.001	18.504	0.028	0.028	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.042	0.019	13.655	-0.081	-0.081	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.061	-0.023	16.276	0.081	0.081	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.007	-0.010	12.023	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.011	-0.012	11.410	0.039	0.039	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.757	-0.852	12.014	0.309	0.309	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.009	-0.017	9.270	0.007	0.007	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.011	-0.033	12.700	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.967	-0.979	12.395	0.755	0.755	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.021	0.004	7.165	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.007	-0.001	6.595	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.043	0.009	7.509	0.244	0.244	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.023	0.032	6.446	0.227	0.227	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.026	-0.015	2.844	-4.158	-1.005	2.073	-1.392	-3.834	0.011
111	A	114	PHE	0	0.044	-0.012	2.972	-2.940	-0.620	0.432	-0.582	-2.169	-0.004
112	A	115	MET	0	-0.008	0.028	5.451	-0.435	-0.270	-0.001	-0.006	-0.158	0.000
113	A	116	LEU	0	-0.092	-0.039	2.477	-2.194	-0.696	2.917	-1.248	-3.167	0.011
114	A	117	ALA	0	-0.046	-0.006	3.255	-2.795	-0.582	0.078	-0.926	-1.365	-0.006
115	A	118	GLU	-1	-0.881	-0.951	4.126	1.063	1.371	0.001	-0.040	-0.268	0.000
116	A	119	PHE	0	-0.097	-0.039	2.739	-5.995	-1.758	2.515	-1.233	-5.519	0.009
117	A	120	ASP	-1	-0.787	-0.907	7.426	1.182	1.182	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.024	-0.020	6.561	0.096	0.096	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.076	-0.020	2.298	-0.868	-0.710	3.169	-0.507	-2.820	0.000
120	A	123	VAL	0	0.003	-0.002	4.296	0.277	0.439	0.000	-0.018	-0.144	0.000
121	A	124	GLY	0	-0.004	0.001	6.127	-0.560	-0.560	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.067	-0.039	6.713	0.570	0.570	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.030	0.016	7.437	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.047	-0.001	8.368	0.376	0.376	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.061	0.029	11.335	0.074	0.074	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.928	-0.967	13.884	-0.630	-0.630	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.037	-0.013	8.566	0.185	0.185	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.031	-0.005	10.494	0.160	0.160	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.004	0.006	10.360	0.062	0.062	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.017	-0.019	12.739	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.883	0.932	15.464	0.032	0.032	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.005	0.011	13.590	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.015	0.003	14.637	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.060	0.042	11.942	0.057	0.057	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.059	0.027	11.180	0.029	0.029	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.021	0.004	13.172	0.044	0.044	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.805	-0.883	14.987	-0.787	-0.787	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.022	-0.039	16.859	0.083	0.083	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.025	-0.012	15.480	0.056	0.056	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.032	-0.006	17.604	0.055	0.055	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.061	-0.031	20.752	0.059	0.059	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.109	-0.059	21.481	0.040	0.040	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.028	-0.001	24.307	0.028	0.028	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.016	-0.013	23.154	0.018	0.018	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.057	-0.024	18.620	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.945	0.974	22.863	0.520	0.520	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.935	-0.971	21.528	-0.715	-0.715	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.890	-0.951	18.651	-0.904	-0.904	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.045	0.018	16.896	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.012	-0.006	10.165	0.127	0.127	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.000	-0.005	12.887	-0.177	-0.177	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.006	-0.016	5.311	0.044	0.044	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.025	0.020	9.268	0.030	0.030	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.022	-0.025	2.768	-0.200	1.122	0.277	-0.562	-1.037	-0.003
155	A	158	ASN	0	0.060	0.053	7.870	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.923	0.941	8.980	0.705	0.705	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.858	-0.942	10.915	0.447	0.447	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.097	-0.076	11.659	-0.106	-0.106	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.956	-0.956	14.885	0.353	0.353	0.000	0.000	0.000	0.000
160	A	163	ASN	0	0.005	0.006	17.078	0.012	0.012	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.030	0.025	17.016	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.085	-0.055	17.694	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.009	0.010	15.392	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.003	0.005	12.685	0.083	0.083	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.070	0.012	9.580	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.046	0.002	8.041	-0.265	-0.265	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.088	-0.054	9.112	0.327	0.327	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.002	0.028	8.578	-0.193	-0.193	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.049	-0.035	10.501	0.268	0.268	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.008	-0.007	13.124	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.005	-0.016	15.823	0.134	0.134	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.035	0.015	17.442	0.089	0.089	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.013	0.012	16.439	-0.129	-0.129	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.845	-0.909	16.224	-0.585	-0.585	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.006	-0.020	17.775	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.044	-0.012	18.847	0.051	0.051	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.052	-0.034	14.833	0.053	0.053	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.021	0.017	16.010	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.956	-0.963	18.412	-0.530	-0.530	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.036	-0.019	21.279	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.020	-0.020	23.512	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.044	0.023	16.608	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.079	-0.032	20.438	0.154	0.154	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.054	-0.038	19.509	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.031	-0.004	16.980	0.112	0.112	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.001	-0.005	17.903	-0.130	-0.130	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.034	0.000	13.375	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.036	-0.010	15.080	0.138	0.138	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.862	0.932	15.925	0.824	0.824	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.004	0.009	15.178	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.068	-0.005	13.729	0.122	0.122	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.017	-0.003	9.185	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.001	0.018	7.799	0.293	0.293	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.040	-0.034	9.311	-0.376	-0.376	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.015	0.004	11.301	0.282	0.282	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.006	-0.011	14.451	0.011	0.011	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.061	-0.008	14.460	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.753	0.853	17.671	0.983	0.983	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.082	0.041	20.289	0.077	0.077	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.009	0.006	17.167	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.012	-0.003	20.323	0.083	0.083	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.042	0.031	21.340	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.026	0.022	23.883	0.063	0.063	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.043	-0.026	26.351	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.005	-0.028	27.565	0.050	0.050	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.012	-0.004	24.031	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.001	0.011	23.316	0.020	0.020	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.016	0.007	19.076	0.024	0.024	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.141	-0.067	16.678	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.808	-0.891	20.791	-0.461	-0.461	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.976	-0.988	23.294	-0.404	-0.404	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.042	-0.009	21.077	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.011	0.005	12.843	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.034	0.019	11.403	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.008	0.003	4.553	0.066	0.147	-0.001	-0.002	-0.078	0.000
216	A	220	VAL	0	0.004	0.013	7.978	-0.311	-0.311	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.774	-0.872	1.743	-30.917	-37.792	17.415	-5.783	-4.757	-0.067
218	A	222	THR	0	0.001	-0.023	4.561	-1.052	-0.713	0.000	-0.078	-0.260	0.000
219	A	223	GLY	0	0.044	0.030	2.282	-3.556	-2.199	5.070	-2.522	-3.905	-0.014
220	A	224	ALA	0	-0.031	-0.005	2.279	-11.396	-7.357	5.994	-2.710	-7.323	-0.048
221	A	225	SER	0	-0.024	-0.048	2.277	-3.253	-0.853	3.256	-1.701	-3.955	-0.009
222	A	226	TYR	0	-0.038	-0.031	3.444	1.534	1.907	0.034	0.070	-0.476	0.000
223	A	227	ILE	0	-0.014	0.028	7.170	-0.837	-0.837	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.046	-0.028	7.547	0.564	0.564	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.097	0.039	9.534	-0.120	-0.120	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.021	0.017	11.521	0.113	0.113	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.044	-0.025	13.532	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.034	-0.017	15.023	0.009	0.009	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.018	-0.006	15.862	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.014	0.004	12.854	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.889	-0.935	16.236	0.001	0.001	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.908	0.967	18.729	0.385	0.385	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.001	-0.013	16.758	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.031	-0.025	14.248	0.025	0.025	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.955	-0.975	19.302	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.052	-0.017	22.579	0.024	0.024	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.049	-0.020	18.820	0.008	0.008	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.018	0.028	22.365	0.030	0.030	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.061	-0.030	16.897	0.046	0.046	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.849	0.924	17.502	0.005	0.005	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.980	1.011	12.447	-0.444	-0.444	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.845	0.927	10.898	-0.430	-0.430	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.063	-0.045	8.698	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.029	-0.007	5.391	0.058	0.058	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.790	-0.869	7.487	0.327	0.327	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.063	0.014	9.336	0.071	0.071	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.030	-0.015	12.799	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.056	0.025	15.019	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.879	0.946	18.441	0.029	0.029	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.050	0.038	15.217	0.043	0.043	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.002	-0.017	20.750	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.904	-0.971	22.783	-0.093	-0.093	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.014	0.025	21.029	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.017	-0.011	21.706	-0.049	-0.049	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.090	-0.036	23.610	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.024	0.015	20.033	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.012	0.001	23.464	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.839	-0.910	21.287	-0.623	-0.623	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.029	-0.015	17.531	0.035	0.035	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.030	-0.016	19.102	-0.087	-0.087	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.035	0.010	15.338	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.054	0.055	18.685	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.037	0.004	15.292	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.018	-0.009	19.163	0.054	0.054	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.022	-0.008	21.403	0.050	0.050	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.950	0.949	22.283	0.759	0.759	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.907	-0.944	21.790	-0.853	-0.853	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.012	0.003	17.086	0.010	0.010	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.021	0.002	18.615	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.041	-0.006	13.119	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.012	0.004	17.385	0.088	0.088	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.021	0.010	17.578	-0.084	-0.084	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.005	-0.026	17.657	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.826	-0.921	14.250	-0.954	-0.954	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.039	-0.031	12.854	-0.178	-0.178	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.016	0.023	14.029	0.002	0.002	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.033	0.018	8.835	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.019	-0.033	14.761	0.063	0.063	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.905	-0.951	12.729	0.472	0.472	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.047	-0.041	17.065	0.038	0.038	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.092	0.050	20.289	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.045	-0.015	22.372	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.018	0.011	22.827	0.004	0.004	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.901	0.934	23.651	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.958	0.984	18.603	-0.236	-0.236	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.028	-0.011	15.835	-0.039	-0.039	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.038	0.013	9.322	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.012	0.016	12.639	-0.064	-0.064	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.041	-0.014	9.560	0.002	0.002	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.009	-0.006	10.319	-0.557	-0.557	0.000	0.000	0.000	0.000
291	A	296	HIS	0	0.025	0.010	5.856	0.143	0.143	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.006	-0.001	10.127	-0.187	-0.187	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.014	-0.016	4.824	0.536	0.536	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.813	-0.877	8.627	-0.287	-0.287	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.037	0.000	7.094	0.314	0.314	0.000	0.000	0.000	0.000
296	A	301	PRO	0	-0.011	-0.004	9.407	-0.162	-0.162	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.016	0.024	11.656	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.033	-0.036	13.026	0.129	0.129	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.022	0.009	7.822	0.014	0.014	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.030	0.014	11.209	-0.197	-0.197	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.010	-0.021	11.919	0.106	0.106	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.037	-0.027	9.048	0.008	0.008	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.016	0.015	10.721	0.030	0.030	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.011	-0.002	5.860	-0.095	-0.095	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.020	-0.026	7.987	0.192	0.192	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.077	0.039	6.267	-0.492	-0.492	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.014	-0.016	3.124	1.049	1.356	0.036	-0.085	-0.258	0.000
308	A	313	THR	0	-0.069	-0.039	5.167	0.810	0.824	-0.001	-0.003	-0.010	0.000
309	A	314	PHE	0	-0.011	-0.006	8.553	0.554	0.554	0.000	0.000	0.000	0.000
310	A	315	ILE	0	0.000	-0.008	6.090	0.337	0.337	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.844	0.939	6.397	2.210	2.210	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.792	0.919	9.499	1.283	1.283	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.030	-0.018	12.087	0.298	0.298	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.130	0.084	12.176	-0.308	-0.308	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.026	-0.036	10.713	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.865	-0.927	12.432	-1.235	-1.235	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.022	-0.026	9.375	-0.077	-0.077	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.724	-0.877	14.040	-0.837	-0.837	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.885	0.928	13.862	1.055	1.055	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.925	0.981	17.191	0.673	0.673	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.082	-0.052	20.271	0.119	0.119	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.026	0.000	17.108	-0.056	-0.056	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.883	0.940	17.365	0.958	0.958	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.036	0.015	11.706	-0.067	-0.067	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.013	0.003	15.793	0.173	0.173	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.001	0.003	12.268	-0.149	-0.149	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.024	0.003	16.267	0.173	0.173	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.035	-0.014	16.300	-0.127	-0.127	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.007	0.003	13.610	0.055	0.055	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.018	0.005	15.676	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:885:4IG )