FMO DATABASE

FMODB ID: 8JR1Y

Calculation Name: 2G1R-B-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: B

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	-5188064.158629
FMO2-HF: Nuclear repulsion	5057451.938166
FMO2-HF: Total energy	-130612.220463
FMO2-MP2: Total energy	-130990.481377

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.
-120.970	-96.819	103.437	-39.049	-88.539	0.094

Interactive mode: IFIE and PIEDA for fragment #331(B:886:3IG )

Summations of interaction energy for fragment #331(B:886:3IG )

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.
-120.97	-96.819	103.437	-39.049	-88.539	-0.094

Interaction energy analysis for fragmet #331(B:886:3IG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.094 / 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	B	3	SER	1	0.731	0.837	17.630	0.152	0.152	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.065	0.035	14.820	-0.114	-0.114	0.000	0.000	0.000	0.000
3	B	5	VAL	0	-0.004	0.018	10.888	0.047	0.047	0.000	0.000	0.000	0.000
4	B	6	ILE	0	-0.002	-0.007	11.584	-0.031	-0.031	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.040	-0.028	6.149	0.069	0.069	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.022	-0.012	8.376	-0.633	-0.633	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.022	-0.010	6.826	2.169	2.169	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.034	0.018	5.752	-0.956	-0.956	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.045	0.014	7.259	0.693	0.693	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.774	-0.881	7.156	0.177	0.177	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.112	-0.048	4.047	-0.761	-0.517	0.000	-0.035	-0.209	0.000
12	B	14	GLN	0	0.038	0.048	2.226	-12.058	-7.407	7.916	-4.514	-8.052	0.014
13	B	15	TYR	0	0.010	0.016	1.683	-10.709	-22.241	19.892	-3.670	-4.691	0.043
14	B	16	TYR	0	0.033	0.006	3.356	-0.937	0.239	0.148	-0.346	-0.979	0.001
15	B	17	GLY	0	0.043	0.028	5.750	-1.053	-1.030	-0.001	0.000	-0.023	0.000
16	B	18	GLU	-1	-0.983	-0.983	9.456	1.168	1.168	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.023	-0.003	10.124	-0.226	-0.226	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.031	-0.011	13.466	0.086	0.086	0.000	0.000	0.000	0.000
19	B	21	ILE	0	0.003	0.014	12.433	-0.094	-0.094	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.021	0.011	16.917	0.037	0.037	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.085	-0.036	20.522	0.003	0.003	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.031	-0.018	24.010	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	25	PRO	0	-0.007	0.004	19.518	0.009	0.009	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.012	-0.002	17.775	0.088	0.088	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.004	-0.018	15.372	-0.049	-0.049	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.012	-0.004	11.011	0.005	0.005	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.975	0.995	9.037	-2.160	-2.160	0.000	0.000	0.000	0.000
28	B	30	VAL	0	0.004	0.004	6.262	0.044	0.044	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.079	0.046	2.286	-3.183	-0.487	3.830	-1.427	-5.099	0.009
30	B	32	PHE	0	-0.029	-0.017	4.228	-2.086	-1.773	0.000	-0.032	-0.281	0.000
31	B	33	ASP	-1	-0.658	-0.789	2.088	-11.536	-18.855	20.963	-5.127	-8.518	-0.047
32	B	34	THR	0	-0.028	0.004	4.225	0.527	0.762	0.000	-0.048	-0.186	0.000
33	B	35	GLY	0	0.015	-0.001	2.295	2.254	2.554	1.608	-1.012	-0.896	0.000
34	B	36	SER	0	-0.117	-0.072	3.025	4.394	5.595	0.333	-0.018	-1.516	0.003
35	B	37	SER	0	0.021	-0.025	4.567	-0.717	-0.657	-0.001	-0.005	-0.054	0.000
36	B	38	ASN	0	-0.017	-0.006	7.094	0.157	0.157	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.026	0.023	6.740	-0.198	-0.198	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.042	-0.026	4.384	-0.159	0.220	-0.001	-0.020	-0.358	0.000
39	B	41	VAL	0	0.043	0.024	8.168	0.048	0.048	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.060	0.025	9.901	-0.104	-0.104	0.000	0.000	0.000	0.000
41	B	43	SER	0	0.013	0.022	12.595	-0.031	-0.031	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.035	0.009	16.028	0.027	0.027	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.881	0.936	18.978	-0.288	-0.288	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.025	0.002	9.611	0.049	0.049	0.000	0.000	0.000	0.000
45	B	47	SER	0	-0.003	0.001	16.756	0.009	0.009	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.958	0.970	16.361	-0.464	-0.464	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.025	-0.010	16.768	0.013	0.013	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.016	0.012	12.144	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.054	0.013	11.606	0.041	0.041	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.025	-0.007	8.086	0.030	0.030	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.090	-0.031	12.430	-0.027	-0.027	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.063	-0.035	10.142	-0.070	-0.070	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.024	0.031	6.403	-0.112	-0.112	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.875	0.958	11.291	-0.918	-0.918	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.039	-0.030	13.323	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.049	-0.020	15.375	-0.028	-0.028	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.873	-0.907	17.124	0.308	0.308	0.000	0.000	0.000	0.000
58	B	61	ALA	0	0.007	-0.005	20.841	-0.018	-0.018	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.164	-0.101	21.997	-0.028	-0.028	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.853	-0.923	23.402	0.305	0.305	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.072	-0.022	22.176	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.039	-0.024	24.350	-0.016	-0.016	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.067	-0.051	22.613	-0.016	-0.016	0.000	0.000	0.000	0.000
64	B	67	TYR	0	0.008	0.029	20.427	-0.026	-0.026	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.870	0.924	22.414	-0.101	-0.101	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.050	0.022	22.162	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.872	0.907	20.412	-0.062	-0.062	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.068	0.052	20.037	0.002	0.002	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.085	-0.029	18.544	0.000	0.000	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.890	-0.942	17.451	0.220	0.220	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.052	-0.021	10.782	-0.035	-0.035	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.008	-0.015	10.628	0.007	0.007	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.038	-0.017	6.744	-0.028	-0.028	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.947	0.966	6.516	-0.845	-0.845	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.065	0.045	2.357	-8.954	-2.102	4.540	-2.337	-9.054	0.008
76	B	79	SER	0	-0.001	-0.015	2.411	-2.988	-0.706	0.890	-1.095	-2.076	0.010
77	B	80	THR	0	-0.016	0.004	2.249	-14.192	-9.802	5.032	-3.178	-6.244	0.016
78	B	81	GLY	0	0.054	0.026	3.135	-1.220	0.283	0.298	-0.581	-1.220	-0.002
79	B	82	THR	0	-0.078	-0.048	4.331	0.027	0.293	0.000	-0.030	-0.235	0.000
80	B	83	VAL	0	0.027	0.034	5.803	-0.062	-0.062	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.047	0.018	8.303	0.012	0.012	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.050	0.035	11.890	0.026	0.026	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.025	0.005	14.686	-0.026	-0.026	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.045	-0.027	14.321	0.000	0.000	0.000	0.000	0.000	0.000
85	B	88	SER	0	-0.045	-0.042	16.471	0.006	0.006	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.011	-0.015	17.167	-0.020	-0.020	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.681	-0.819	18.505	0.211	0.211	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.015	0.001	18.705	-0.043	-0.043	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.032	0.005	13.032	0.042	0.042	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.062	-0.041	16.805	-0.060	-0.060	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.029	-0.006	13.372	0.099	0.099	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.101	0.054	15.749	-0.061	-0.061	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.027	0.011	17.262	-0.062	-0.062	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.009	0.009	18.610	-0.024	-0.024	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.019	-0.004	18.858	0.043	0.043	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.012	0.006	16.916	-0.032	-0.032	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.019	-0.002	18.548	0.033	0.033	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.038	0.027	13.600	-0.054	-0.054	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.083	-0.025	16.287	0.058	0.058	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.008	-0.005	11.931	-0.073	-0.073	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.016	-0.012	11.440	0.017	0.017	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.790	-0.875	12.021	0.336	0.336	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.010	-0.005	9.220	-0.025	-0.025	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.007	-0.027	12.637	0.027	0.027	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.945	-0.977	12.111	0.415	0.415	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.020	0.006	7.510	0.051	0.051	0.000	0.000	0.000	0.000
107	B	110	PRO	0	-0.004	-0.006	7.067	-0.013	-0.013	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.030	0.013	7.361	0.105	0.105	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.026	0.023	5.155	-0.018	-0.018	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.023	-0.011	2.018	-2.030	-1.428	4.237	-1.403	-3.436	0.007
111	B	114	PHE	0	0.073	0.005	2.764	-4.856	-1.366	0.879	-1.310	-3.060	-0.014
112	B	115	MET	0	-0.048	0.009	4.046	-0.217	-0.011	-0.001	0.000	-0.205	0.000
113	B	116	LEU	0	-0.064	-0.038	2.732	-0.894	0.062	0.363	-0.237	-1.081	0.001
114	B	117	ALA	0	-0.023	-0.004	2.173	-1.219	-0.572	4.243	-1.950	-2.939	-0.007
115	B	118	GLU	-1	-0.897	-0.951	2.857	5.341	2.472	0.316	3.014	-0.461	-0.002
116	B	119	PHE	0	-0.117	-0.047	2.391	-6.226	-1.236	2.495	-1.555	-5.930	-0.003
117	B	120	ASP	-1	-0.822	-0.930	6.123	1.094	1.094	0.000	0.000	0.000	0.000
118	B	121	GLY	0	0.014	-0.020	6.626	-0.208	-0.208	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.055	-0.008	2.261	-0.575	-0.401	3.282	-0.577	-2.880	0.000
120	B	123	VAL	0	0.012	-0.004	4.408	0.187	0.337	-0.001	-0.016	-0.134	0.000
121	B	124	GLY	0	-0.010	-0.002	6.108	-0.482	-0.482	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.072	-0.049	6.562	0.705	0.705	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.019	0.006	7.267	-0.028	-0.028	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.036	0.000	8.179	0.402	0.402	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.061	0.035	11.093	0.051	0.051	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.933	-0.975	13.677	-0.602	-0.602	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.034	-0.009	8.336	0.254	0.254	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.029	0.000	10.344	0.156	0.156	0.000	0.000	0.000	0.000
129	B	132	ILE	0	0.014	0.008	10.021	0.061	0.061	0.000	0.000	0.000	0.000
130	B	133	GLY	0	-0.001	-0.007	12.677	-0.019	-0.019	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.887	0.937	15.575	0.090	0.090	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.035	-0.013	13.708	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.016	0.004	14.512	-0.054	-0.054	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.054	0.046	11.599	0.072	0.072	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.042	0.012	11.382	0.044	0.044	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.026	0.012	13.141	0.055	0.055	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.815	-0.911	14.806	-0.651	-0.651	0.000	0.000	0.000	0.000
138	B	141	ASN	0	0.009	-0.025	17.107	0.060	0.060	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.063	-0.027	15.922	0.062	0.062	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.022	-0.007	17.911	0.050	0.050	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.041	-0.026	20.672	0.041	0.041	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.120	-0.045	21.777	0.039	0.039	0.000	0.000	0.000	0.000
143	B	146	GLY	0	0.000	0.002	24.373	0.022	0.022	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.015	-0.005	23.285	0.020	0.020	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.062	-0.022	18.898	0.019	0.019	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.914	0.956	22.969	0.251	0.251	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.925	-0.965	21.433	-0.456	-0.456	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.883	-0.942	18.922	-0.645	-0.645	0.000	0.000	0.000	0.000
149	B	152	VAL	0	0.023	0.008	16.912	-0.093	-0.093	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.017	-0.010	10.285	0.161	0.161	0.000	0.000	0.000	0.000
151	B	154	SER	0	0.006	-0.019	12.694	-0.259	-0.259	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.011	-0.015	5.295	0.100	0.100	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.032	0.025	9.363	-0.034	-0.034	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.029	-0.028	2.347	0.715	2.161	0.619	-0.728	-1.337	-0.004
155	B	158	ASN	0	0.034	0.025	8.124	-0.416	-0.416	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.914	0.925	9.157	0.403	0.403	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.851	-0.922	10.684	1.484	1.484	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.096	-0.056	12.160	-0.299	-0.299	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.880	-0.929	15.637	0.931	0.931	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.127	-0.062	18.190	0.001	0.001	0.000	0.000	0.000	0.000
161	B	164	SER	0	0.016	-0.012	18.384	-0.063	-0.063	0.000	0.000	0.000	0.000
162	B	165	GLN	0	-0.025	0.010	17.456	0.195	0.195	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.014	-0.011	16.063	-0.012	-0.012	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.001	0.020	12.839	0.185	0.185	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.064	0.029	10.371	-0.084	-0.084	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.054	-0.001	8.716	0.023	0.023	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.064	-0.036	9.711	0.030	0.030	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.039	0.043	8.866	-0.267	-0.267	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.060	-0.032	10.777	0.206	0.206	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.001	-0.008	12.702	-0.163	-0.163	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.003	-0.022	15.803	0.122	0.122	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.003	-0.011	17.448	0.049	0.049	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.035	0.034	16.598	-0.117	-0.117	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.837	-0.916	16.592	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.006	-0.012	17.941	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.037	-0.016	19.480	-0.026	-0.026	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.033	-0.010	14.940	0.103	0.103	0.000	0.000	0.000	0.000
178	B	181	TYR	0	-0.013	-0.003	16.116	-0.081	-0.081	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.960	-0.970	18.297	-0.257	-0.257	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.052	-0.031	21.464	-0.056	-0.056	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.024	-0.026	23.263	0.014	0.014	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.023	0.022	16.405	-0.028	-0.028	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.026	0.006	20.617	0.105	0.105	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.063	-0.053	19.241	-0.065	-0.065	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.066	-0.018	17.217	0.102	0.102	0.000	0.000	0.000	0.000
186	B	189	ASN	0	0.002	-0.011	17.691	-0.114	-0.114	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.020	-0.002	13.356	-0.051	-0.051	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.076	-0.026	15.379	0.130	0.130	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.946	0.965	14.343	0.938	0.938	0.000	0.000	0.000	0.000
190	B	193	THR	0	0.021	0.011	15.407	-0.096	-0.096	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.033	0.011	13.586	0.070	0.070	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.023	-0.028	8.999	-0.051	-0.051	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.018	0.033	7.911	0.308	0.308	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.012	-0.019	9.280	-0.427	-0.427	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.013	0.001	11.288	0.301	0.301	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.012	-0.015	14.547	-0.020	-0.020	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.009	0.006	14.793	-0.059	-0.059	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.869	0.922	18.057	0.797	0.797	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.104	0.050	20.193	0.066	0.066	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.031	-0.021	17.570	-0.069	-0.069	0.000	0.000	0.000	0.000
201	B	204	SER	0	0.008	-0.003	20.720	0.081	0.081	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.031	0.029	22.072	-0.055	-0.055	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.011	0.011	24.159	0.056	0.056	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.047	-0.029	26.465	-0.012	-0.012	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.002	-0.005	28.036	0.029	0.029	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.018	-0.003	24.069	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	210	LEU	0	0.003	0.004	23.357	0.011	0.011	0.000	0.000	0.000	0.000
208	B	211	LEU	0	0.004	-0.006	19.224	-0.010	-0.010	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.149	-0.054	16.694	-0.041	-0.041	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.878	-0.945	21.091	-0.465	-0.465	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.919	-0.950	24.127	-0.434	-0.434	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.072	-0.023	21.132	0.001	0.001	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.008	-0.005	13.233	-0.020	-0.020	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.048	0.015	11.594	-0.038	-0.038	0.000	0.000	0.000	0.000
215	B	219	LEU	0	0.008	0.008	4.771	0.146	0.231	-0.001	-0.001	-0.084	0.000
216	B	220	VAL	0	-0.008	0.010	8.104	-0.370	-0.370	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.798	-0.902	2.014	-28.580	-27.125	5.544	-3.253	-3.746	-0.050
218	B	222	THR	0	0.003	-0.024	4.714	-1.504	-1.196	0.000	-0.048	-0.260	0.000
219	B	223	GLY	0	0.060	0.042	2.543	-2.473	-1.168	4.032	-1.843	-3.494	-0.012
220	B	224	ALA	0	-0.038	0.004	1.845	-20.606	-20.478	11.306	-4.649	-6.784	-0.060
221	B	225	SER	0	-0.020	-0.049	2.655	-2.589	0.048	0.657	-0.918	-2.376	-0.005
222	B	226	TYR	0	-0.018	-0.026	4.409	2.295	2.581	0.001	-0.021	-0.266	0.000
223	B	227	ILE	0	-0.019	0.015	7.610	-0.807	-0.807	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.039	-0.029	7.914	0.431	0.431	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.093	0.040	9.862	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.028	0.020	11.766	0.003	0.003	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.005	-0.037	13.710	-0.064	-0.064	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.027	0.012	15.043	-0.014	-0.014	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.076	-0.040	15.964	0.051	0.051	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.023	0.012	13.056	0.020	0.020	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.942	-0.963	16.411	-0.368	-0.368	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.963	0.976	19.311	0.591	0.591	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.004	0.009	16.704	0.026	0.026	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.010	-0.020	16.088	0.062	0.062	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.985	-0.982	20.575	-0.278	-0.278	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.038	-0.021	23.606	0.038	0.038	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.043	-0.021	19.672	0.020	0.020	0.000	0.000	0.000	0.000
238	B	242	GLY	0	-0.004	0.017	24.000	0.039	0.039	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.046	-0.013	20.512	0.041	0.041	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.917	0.945	21.917	0.264	0.264	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.949	0.982	15.047	0.480	0.480	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.913	0.969	15.149	0.054	0.054	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.028	-0.016	16.685	0.022	0.022	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.003	0.000	12.056	0.008	0.008	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.828	-0.909	11.245	-0.508	-0.508	0.000	0.000	0.000	0.000
246	B	250	TYR	0	0.010	-0.008	14.164	0.079	0.079	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.054	-0.035	16.509	0.007	0.007	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.081	0.039	18.987	-0.011	-0.011	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.919	0.966	21.878	0.123	0.123	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.013	0.012	18.282	0.058	0.058	0.000	0.000	0.000	0.000
251	B	255	ASN	0	0.000	-0.020	23.471	-0.010	-0.010	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.923	-0.966	26.270	-0.160	-0.160	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.021	0.069	22.319	-0.028	-0.028	0.000	0.000	0.000	0.000
254	B	258	PRO	0	-0.012	-0.037	22.949	-0.040	-0.040	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.107	-0.063	24.395	-0.009	-0.009	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.038	-0.006	20.822	-0.011	-0.011	0.000	0.000	0.000	0.000
257	B	261	PRO	0	0.011	0.010	23.476	0.004	0.004	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.840	-0.910	21.407	-0.526	-0.526	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.031	-0.024	17.605	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.028	0.002	19.053	-0.062	-0.062	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.028	0.015	15.277	-0.037	-0.037	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.050	0.033	19.101	0.013	0.013	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.003	-0.012	15.466	-0.043	-0.043	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.002	-0.008	19.601	0.054	0.054	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.064	-0.032	21.829	0.044	0.044	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.932	0.996	20.482	0.796	0.796	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.839	-0.946	22.381	-0.768	-0.768	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.067	-0.037	17.138	0.046	0.046	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.018	-0.016	18.548	-0.079	-0.079	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.047	-0.009	13.064	-0.010	-0.010	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.039	0.018	17.489	0.062	0.062	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.045	0.014	17.807	-0.052	-0.052	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.014	-0.020	17.928	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.816	-0.910	14.456	-0.594	-0.594	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.048	-0.039	13.099	-0.136	-0.136	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.034	-0.001	14.443	-0.056	-0.056	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.033	0.019	9.395	-0.012	-0.012	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.024	-0.033	15.314	-0.005	-0.005	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.867	-0.930	15.217	0.458	0.458	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.085	-0.054	18.708	0.024	0.024	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.095	0.041	20.859	-0.047	-0.047	0.000	0.000	0.000	0.000
282	B	286	SER	0	-0.004	0.011	25.013	-0.017	-0.017	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.017	0.006	26.044	-0.008	-0.008	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.877	0.914	27.656	-0.038	-0.038	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.949	0.973	22.326	-0.143	-0.143	0.000	0.000	0.000	0.000
286	B	290	LEU	0	0.009	0.009	20.028	-0.021	-0.021	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.035	0.017	12.683	-0.008	-0.008	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.024	0.025	14.995	0.037	0.037	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.009	0.008	9.918	-0.028	-0.028	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.027	0.002	10.800	-0.488	-0.488	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.026	-0.006	9.128	0.177	0.177	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.013	-0.007	10.850	-0.140	-0.140	0.000	0.000	0.000	0.000
293	B	298	MET	0	0.002	-0.012	3.893	0.120	0.280	0.000	-0.016	-0.143	0.000
294	B	299	ASP	-1	-0.830	-0.876	8.931	-0.611	-0.611	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.003	0.007	6.366	0.301	0.301	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.023	0.005	9.022	-0.154	-0.154	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.001	0.029	11.260	-0.011	-0.011	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.036	-0.043	12.626	0.129	0.129	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.013	-0.018	7.345	-0.144	-0.144	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.013	0.039	10.704	-0.226	-0.226	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.023	-0.028	11.609	0.110	0.110	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.064	-0.040	9.912	-0.076	-0.076	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.039	0.009	10.836	-0.021	-0.021	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.022	-0.002	6.248	-0.102	-0.102	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.023	-0.012	8.330	0.194	0.194	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.079	0.038	5.725	-0.473	-0.473	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.011	-0.014	3.244	1.587	1.820	0.020	-0.060	-0.193	0.000
308	B	313	THR	0	-0.055	-0.027	5.030	0.944	0.986	-0.001	-0.003	-0.039	0.000
309	B	314	PHE	0	-0.001	0.000	8.485	0.549	0.549	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.005	0.000	6.035	0.381	0.381	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.847	0.924	6.249	1.023	1.023	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.798	0.921	9.715	0.959	0.959	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.054	-0.042	12.179	0.256	0.256	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.117	0.074	12.044	-0.309	-0.309	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.030	-0.036	10.702	-0.140	-0.140	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.802	-0.883	12.487	-0.748	-0.748	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.015	-0.026	9.594	-0.094	-0.094	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.740	-0.890	14.229	-0.613	-0.613	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.914	0.956	13.644	0.876	0.876	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.920	0.980	16.986	0.531	0.531	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.133	-0.075	20.234	0.098	0.098	0.000	0.000	0.000	0.000
322	B	327	ASN	0	-0.006	0.011	16.944	-0.083	-0.083	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.897	0.954	17.322	0.739	0.739	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.027	0.010	11.777	-0.061	-0.061	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.010	0.012	16.000	0.108	0.108	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.011	-0.006	12.371	-0.109	-0.109	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.044	0.010	16.326	0.126	0.126	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.054	-0.014	16.371	-0.102	-0.102	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.029	0.014	13.677	0.066	0.066	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.045	-0.019	15.727	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:886:3IG )