FMO DATABASE

FMODB ID: N3KRQ

Calculation Name: 2G1R-A-Xray76

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: 2019-08-29

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	-5194392.479087
FMO2-HF: Nuclear repulsion	5063779.707022
FMO2-HF: Total energy	-130612.772065
FMO2-MP2: Total energy	-130991.019048

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.
-122.545	-99.989	99.768	-37.501	-84.822	0.116

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.
-122.545	-99.989	99.768	-37.501	-84.822	-0.116

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 : 0 / q_Mulliken : -0.116 / q_NPA : -0.043

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	0.814	0.902	17.817	0.240	0.240	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.059	0.047	14.987	-0.109	-0.109	0.000	0.000	0.000	0.000
3	A	5	VAL	0	-0.037	-0.017	11.447	0.072	0.072	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.014	0.003	11.597	-0.078	-0.078	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.032	-0.010	5.879	0.064	0.064	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.012	-0.011	8.297	-0.656	-0.656	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.039	0.005	6.688	2.320	2.320	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.043	0.019	5.979	-1.346	-1.346	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.055	0.016	6.891	1.026	1.026	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.781	-0.891	6.956	0.268	0.268	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.113	-0.051	4.046	-0.756	-0.499	0.000	-0.043	-0.214	0.000
12	A	14	GLN	0	0.033	0.032	2.076	-11.095	-7.799	9.929	-5.499	-7.726	0.010
13	A	15	TYR	0	0.001	0.001	1.686	-8.395	-23.560	21.411	-1.181	-5.064	0.041
14	A	16	TYR	0	0.009	-0.005	3.573	-2.543	-1.508	0.055	-0.317	-0.774	0.001
15	A	17	GLY	0	0.037	0.007	5.837	-0.855	-0.855	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.936	-0.965	9.540	1.068	1.068	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.048	-0.014	10.267	-0.261	-0.261	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.025	-0.003	13.552	0.106	0.106	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.009	0.004	12.592	-0.104	-0.104	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.031	0.017	17.043	0.046	0.046	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.096	-0.037	20.561	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.043	-0.007	24.027	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.009	-0.001	19.908	0.011	0.011	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.025	0.028	17.846	0.099	0.099	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.042	-0.028	15.827	0.028	0.028	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.071	0.029	10.848	0.018	0.018	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.964	1.005	9.048	-2.386	-2.386	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.006	-0.005	6.269	0.062	0.062	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.067	0.047	2.269	-3.162	-0.396	3.263	-1.319	-4.711	0.007
30	A	32	PHE	0	-0.024	-0.010	4.368	-1.653	-1.367	0.000	-0.023	-0.262	0.000
31	A	33	ASP	-1	-0.641	-0.743	1.975	-15.717	-21.304	18.888	-5.180	-8.120	-0.052
32	A	34	THR	0	-0.043	-0.014	4.300	0.413	0.666	0.000	-0.042	-0.211	0.000
33	A	35	GLY	0	0.023	0.001	2.159	2.444	2.296	2.675	-1.484	-1.043	0.001
34	A	36	SER	0	-0.122	-0.096	2.930	4.121	5.550	0.254	0.128	-1.812	0.008
35	A	37	SER	0	0.009	-0.021	4.472	-0.808	-0.764	0.000	-0.010	-0.034	0.000
36	A	38	ASN	0	-0.031	-0.014	7.087	0.170	0.170	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.030	0.021	6.801	-0.229	-0.229	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.040	-0.017	4.416	-0.208	0.175	-0.001	-0.020	-0.362	0.000
39	A	41	VAL	0	0.041	0.030	8.009	0.033	0.033	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.040	0.016	9.862	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.026	0.020	12.469	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.020	0.021	15.924	0.033	0.033	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.888	0.935	18.653	-0.334	-0.334	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.057	-0.019	9.632	0.066	0.066	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.018	0.016	16.516	0.011	0.011	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.955	0.967	16.401	-0.546	-0.546	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.003	-0.005	16.799	0.013	0.013	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.033	-0.004	12.121	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.019	-0.014	11.738	0.022	0.022	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.059	0.021	7.987	0.028	0.028	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.102	-0.044	12.531	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.045	-0.036	10.258	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.011	0.030	6.160	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.786	0.898	11.264	-1.098	-1.098	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.056	-0.038	13.337	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.034	-0.008	15.346	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.840	-0.897	17.017	0.371	0.371	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.021	-0.001	20.700	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.151	-0.100	22.090	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.860	-0.924	23.468	0.347	0.347	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.123	-0.078	22.105	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.041	-0.033	24.243	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.070	-0.052	22.702	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.016	0.006	20.540	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.898	0.950	22.267	-0.084	-0.084	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.045	0.024	21.925	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.833	0.903	20.107	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.017	-0.002	20.433	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.028	0.008	18.482	0.003	0.003	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.901	-0.946	17.484	0.271	0.271	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.055	-0.029	11.262	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.023	-0.011	10.679	0.032	0.032	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.010	-0.005	6.741	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.936	0.955	6.770	-0.750	-0.750	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.069	0.044	2.447	-8.603	-2.015	4.474	-2.266	-8.795	0.012
76	A	79	SER	0	-0.001	-0.013	2.263	-1.664	-0.500	1.967	-0.952	-2.178	-0.003
77	A	80	THR	0	-0.010	-0.010	2.084	-9.731	-5.652	3.178	-2.390	-4.867	0.011
78	A	81	GLY	0	0.037	0.018	3.766	-1.399	-0.875	0.005	-0.083	-0.446	0.000
79	A	82	THR	0	-0.070	-0.036	4.421	0.167	0.408	-0.001	-0.023	-0.217	0.000
80	A	83	VAL	0	0.034	0.034	5.504	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.007	0.001	8.142	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.090	0.049	11.690	0.038	0.038	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.008	0.006	14.528	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.023	-0.007	14.123	0.003	0.003	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.050	-0.060	16.330	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.007	-0.005	17.013	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.652	-0.770	18.587	0.227	0.227	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.043	-0.022	18.831	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.032	0.005	13.290	0.046	0.046	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.063	-0.026	16.655	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.058	0.014	13.155	0.081	0.081	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.048	0.025	15.592	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.024	-0.026	17.205	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.002	0.012	18.463	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.014	0.012	18.968	0.051	0.051	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.003	0.007	16.826	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.016	0.006	18.879	0.051	0.051	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.042	0.019	13.677	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.052	-0.020	16.164	0.078	0.078	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.005	-0.012	12.068	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.015	-0.002	11.418	0.021	0.021	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.757	-0.850	12.093	0.401	0.401	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.002	-0.012	9.152	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.007	-0.038	12.581	0.018	0.018	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.973	-0.977	12.233	0.493	0.493	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.032	0.007	7.191	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.007	-0.004	6.967	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.042	0.020	7.151	0.135	0.135	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.043	0.026	6.312	0.034	0.034	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.054	-0.009	2.055	-1.572	-0.895	3.370	-1.219	-2.827	0.005
111	A	114	PHE	0	0.046	-0.006	2.732	-4.627	-1.276	0.921	-1.280	-2.992	-0.014
112	A	115	MET	0	-0.019	0.007	4.163	-0.081	0.095	-0.001	0.000	-0.175	0.000
113	A	116	LEU	0	-0.078	-0.039	2.982	-0.737	0.072	0.167	-0.170	-0.807	0.001
114	A	117	ALA	0	-0.022	0.004	2.231	-0.676	0.181	2.685	-1.143	-2.398	-0.005
115	A	118	GLU	-1	-0.909	-0.951	3.034	3.743	2.623	0.174	1.313	-0.367	-0.001
116	A	119	PHE	0	-0.096	-0.041	2.606	-6.888	-1.658	1.900	-1.547	-5.584	0.000
117	A	120	ASP	-1	-0.788	-0.911	6.142	1.403	1.403	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.013	-0.020	6.617	-0.138	-0.138	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.068	-0.023	2.204	-0.605	-0.572	3.597	-0.610	-3.020	-0.001
120	A	123	VAL	0	0.003	0.000	4.463	0.214	0.383	-0.001	-0.018	-0.150	0.000
121	A	124	GLY	0	0.004	0.004	5.916	-0.650	-0.650	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.076	-0.042	6.553	0.774	0.774	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.047	0.025	7.354	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.048	-0.004	8.299	0.425	0.425	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.042	0.015	11.154	0.045	0.045	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.923	-0.969	13.589	-0.694	-0.694	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.050	-0.021	9.041	0.249	0.249	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.009	0.016	10.055	0.145	0.145	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.014	0.008	10.293	0.065	0.065	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.009	-0.016	12.796	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.882	0.932	15.529	0.111	0.111	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.011	0.007	13.562	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.010	0.004	14.523	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.061	0.036	11.691	0.075	0.075	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.050	0.017	11.500	0.054	0.054	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.024	0.005	13.038	0.064	0.064	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.801	-0.889	14.849	-0.764	-0.764	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.017	-0.026	16.888	0.070	0.070	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.034	-0.014	15.679	0.066	0.066	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.003	0.004	17.557	0.055	0.055	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.085	-0.042	20.683	0.049	0.049	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.101	-0.065	21.687	0.047	0.047	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.027	0.004	24.444	0.027	0.027	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.020	-0.016	23.001	0.021	0.021	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.054	-0.022	18.730	0.017	0.017	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.942	0.977	22.991	0.311	0.311	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.936	-0.971	21.494	-0.567	-0.567	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.911	-0.962	19.178	-0.724	-0.724	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.039	0.019	16.978	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.003	0.005	10.137	0.177	0.177	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.021	0.034	12.706	-0.236	-0.236	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.008	-0.020	5.304	0.102	0.102	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.036	0.028	9.426	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.028	-0.024	2.483	0.596	2.040	0.419	-0.635	-1.228	-0.004
155	A	158	ASN	0	0.050	0.045	8.069	-0.397	-0.397	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.892	0.925	9.084	0.493	0.493	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.859	-0.936	10.663	1.787	1.787	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.083	-0.057	11.495	-0.313	-0.313	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.918	-0.938	14.782	0.774	0.774	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.059	-0.023	17.595	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.012	-0.004	16.801	0.023	0.023	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.068	-0.047	17.926	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.008	0.011	15.059	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.024	-0.005	13.169	0.186	0.186	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.060	0.009	10.039	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.059	0.005	8.336	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.032	-0.027	9.421	0.048	0.048	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.004	0.036	8.787	-0.281	-0.281	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.017	-0.011	10.744	0.260	0.260	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.010	-0.013	13.184	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.009	-0.027	16.003	0.130	0.130	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.026	0.008	17.502	0.065	0.065	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.003	-0.020	16.451	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.859	-0.927	16.423	-0.123	-0.123	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.033	-0.044	17.900	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.075	-0.029	19.089	0.017	0.017	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.030	-0.019	14.876	0.092	0.092	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.010	0.029	15.992	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.952	-0.967	18.312	-0.285	-0.285	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.032	-0.014	21.438	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.015	-0.022	23.280	0.009	0.009	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.049	0.022	16.365	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.099	-0.048	20.442	0.128	0.128	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.072	-0.055	19.521	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.027	-0.002	17.279	0.101	0.101	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.002	-0.006	18.010	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.046	-0.007	13.254	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.021	-0.003	15.046	0.139	0.139	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.846	0.927	15.861	0.924	0.924	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.019	0.020	15.126	-0.116	-0.116	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.059	-0.005	13.681	0.121	0.121	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.021	-0.008	8.983	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.007	0.016	7.810	0.365	0.365	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.051	-0.045	9.311	-0.381	-0.381	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.008	0.000	11.299	0.309	0.309	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.037	0.018	14.466	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.068	-0.020	14.678	-0.061	-0.061	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.740	0.840	17.672	1.015	1.015	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.074	0.040	20.137	0.086	0.086	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.005	0.016	17.329	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.017	-0.009	20.518	0.081	0.081	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.045	0.033	21.356	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.043	0.028	23.731	0.061	0.061	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.056	-0.032	26.152	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.003	-0.033	27.485	0.048	0.048	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.000	0.000	24.103	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.009	0.037	23.207	0.018	0.018	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.027	0.006	19.034	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.138	-0.063	16.668	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.850	-0.910	20.685	-0.532	-0.532	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.959	-0.980	23.328	-0.518	-0.518	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.065	-0.020	21.140	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.022	0.012	12.835	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.029	0.018	11.508	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.010	0.004	4.801	0.158	0.158	0.000	0.000	0.000	0.000
216	A	220	VAL	0	0.002	0.007	8.029	-0.401	-0.401	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.782	-0.892	1.945	-31.302	-30.813	7.346	-3.784	-4.051	-0.055
218	A	222	THR	0	-0.012	-0.045	4.696	-1.812	-1.524	-0.001	-0.039	-0.248	0.000
219	A	223	GLY	0	0.055	0.037	2.520	-3.391	-1.133	3.270	-2.118	-3.411	-0.011
220	A	224	ALA	0	-0.043	-0.002	1.931	-20.971	-17.905	8.561	-4.393	-7.234	-0.061
221	A	225	SER	0	-0.022	-0.034	2.500	-2.153	0.481	1.185	-1.016	-2.803	-0.006
222	A	226	TYR	0	-0.023	-0.020	4.297	2.163	2.545	0.002	-0.037	-0.347	0.000
223	A	227	ILE	0	-0.019	0.025	7.556	-0.995	-0.995	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.034	-0.026	7.537	0.550	0.550	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.091	0.034	9.539	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.038	0.036	11.529	0.042	0.042	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.033	-0.039	13.473	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.032	-0.015	14.932	0.024	0.024	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.021	-0.021	15.724	0.043	0.043	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.028	0.001	12.841	0.000	0.000	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.854	-0.891	16.185	-0.409	-0.409	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.877	0.944	19.094	0.560	0.560	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.011	-0.014	16.644	0.023	0.023	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.019	-0.025	15.298	0.067	0.067	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.944	-0.972	19.947	-0.343	-0.343	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.050	-0.018	23.148	0.047	0.047	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.050	-0.020	19.511	0.021	0.021	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.010	0.016	23.612	0.044	0.044	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.047	-0.016	19.079	0.049	0.049	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.849	0.913	19.932	0.182	0.182	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.978	1.009	15.402	0.270	0.270	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.849	0.931	13.355	0.069	0.069	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.072	-0.049	12.256	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.024	-0.009	8.334	0.011	0.011	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.765	-0.869	9.848	-0.412	-0.412	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.018	-0.031	11.872	0.078	0.078	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.036	-0.012	15.247	0.013	0.013	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.059	0.022	17.372	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.904	0.963	20.667	0.168	0.168	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.061	0.044	17.170	0.068	0.068	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.008	-0.018	22.655	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.913	-0.980	24.933	-0.175	-0.175	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.005	0.027	21.562	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.010	-0.014	22.007	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.101	-0.048	23.316	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.028	0.010	19.935	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.018	0.006	23.079	0.002	0.002	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.858	-0.919	21.159	-0.569	-0.569	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.023	-0.018	17.464	0.002	0.002	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.021	0.006	18.899	-0.059	-0.059	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.032	0.008	15.315	-0.069	-0.069	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.046	0.052	18.873	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.052	0.016	15.451	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.010	-0.010	19.326	0.074	0.074	0.000	0.000	0.000	0.000
265	A	269	GLY	0	0.008	-0.011	21.629	0.053	0.053	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.902	0.954	21.915	0.727	0.727	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.869	-0.944	21.831	-0.893	-0.893	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.028	-0.011	16.928	0.032	0.032	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.024	0.002	18.413	-0.073	-0.073	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.052	-0.008	12.973	0.001	0.001	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.020	-0.005	17.185	0.043	0.043	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.029	0.018	17.286	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.001	-0.026	17.262	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.798	-0.897	13.998	-0.647	-0.647	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.039	-0.034	12.589	-0.157	-0.157	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.010	0.022	13.922	-0.064	-0.064	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.037	0.023	9.031	-0.064	-0.064	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.032	-0.040	14.880	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.870	-0.933	14.205	0.631	0.631	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.058	-0.044	18.856	0.014	0.014	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.081	0.045	22.429	-0.044	-0.044	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.033	-0.010	24.661	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.040	0.016	24.913	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.876	0.927	26.118	-0.067	-0.067	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.964	0.979	21.082	-0.226	-0.226	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.033	-0.013	18.213	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.047	0.029	11.232	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.016	0.022	14.385	0.031	0.031	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.025	-0.017	9.579	-0.086	-0.086	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.039	0.012	10.556	-0.584	-0.584	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.070	-0.035	8.431	0.341	0.341	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.023	0.010	10.756	-0.128	-0.128	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.016	-0.022	5.078	0.324	0.324	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.812	-0.864	8.765	-0.735	-0.735	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.029	-0.007	6.763	0.306	0.306	0.000	0.000	0.000	0.000
296	A	301	PRO	0	-0.005	-0.002	9.108	-0.137	-0.137	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.016	0.028	11.324	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.041	-0.039	12.595	0.135	0.135	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.047	0.015	7.491	-0.088	-0.088	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.038	0.029	10.846	-0.262	-0.262	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.014	-0.030	11.732	0.136	0.136	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.039	-0.021	9.009	0.051	0.051	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.009	0.012	10.760	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.009	0.001	5.994	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.015	-0.017	8.135	0.136	0.136	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.093	0.047	5.869	-0.609	-0.609	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.018	-0.005	2.900	1.580	1.907	0.078	-0.098	-0.307	0.000
308	A	313	THR	0	-0.059	-0.044	5.013	1.081	1.122	-0.001	-0.003	-0.037	0.000
309	A	314	PHE	0	-0.033	-0.013	8.322	0.614	0.614	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.002	-0.011	5.990	0.399	0.399	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.853	0.947	6.270	1.170	1.170	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.791	0.917	9.529	1.091	1.091	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.028	-0.020	12.134	0.264	0.264	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.133	0.079	12.197	-0.332	-0.332	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.035	-0.039	10.645	-0.185	-0.185	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.849	-0.904	12.329	-0.972	-0.972	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.024	-0.022	9.570	-0.158	-0.158	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.716	-0.879	14.197	-0.724	-0.724	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.890	0.928	13.841	1.010	1.010	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.935	0.981	17.076	0.554	0.554	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.086	-0.050	20.221	0.103	0.103	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.045	-0.012	17.118	-0.064	-0.064	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.903	0.959	17.452	0.861	0.861	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.025	0.009	11.709	-0.065	-0.065	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.018	-0.003	15.908	0.153	0.153	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.004	0.004	12.394	-0.146	-0.146	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.041	0.012	16.310	0.155	0.155	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.054	-0.017	16.397	-0.109	-0.109	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.009	0.003	13.683	0.056	0.056	0.000	0.000	0.000	0.000
330	A	335	ARG	0	0.009	0.009	15.750	0.108	0.108	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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