FMO DATABASE

FMODB ID: X6GMZ

Calculation Name: 2IL2-A-Xray38

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide

ligand 3-letter code: LIX

PDB ID: 2IL2

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	LIX=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5251659.96114
FMO2-HF: Nuclear repulsion	5120037.692402
FMO2-HF: Total energy	-131622.268738
FMO2-MP2: Total energy	-132002.176976

3D Structure

Snapshot

Ligand structure

LIX

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.
-358.948	-302.666	100.096	-50.318	-106.064	0.266

Interactive mode: IFIE and PIEDA for fragment #331(A:401:LIX)

Summations of interaction energy for fragment #331(A:401:LIX)

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.
-358.948	-302.666	100.096	-50.318	-106.064	-0.266

Interaction energy analysis for fragmet #331(A:401:LIX)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.734 / q_NPA : 0.862

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	0.810	0.894	17.260	14.446	14.446	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.023	0.022	14.754	-0.517	-0.517	0.000	0.000	0.000	0.000
3	A	5	VAL	0	-0.001	-0.002	10.901	0.600	0.600	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.018	0.007	11.164	-0.708	-0.708	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.048	-0.021	5.462	-0.487	-0.487	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.039	-0.017	8.113	1.267	1.267	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.028	-0.006	6.929	-1.431	-1.431	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.050	0.023	5.476	0.961	0.961	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.045	0.017	6.837	-0.704	-0.704	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.771	-0.882	7.247	-20.560	-20.560	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.122	-0.058	3.942	-2.720	-2.039	0.002	-0.182	-0.501	0.000
12	A	14	GLN	0	0.032	0.030	2.252	-17.976	-13.515	9.798	-4.422	-9.838	-0.004
13	A	15	TYR	0	0.020	0.014	2.316	-5.668	-3.693	2.916	-1.234	-3.658	0.015
14	A	16	TYR	0	0.009	-0.007	3.075	-3.315	-2.198	0.127	-0.461	-0.782	-0.005
15	A	17	GLY	0	0.057	0.022	5.797	1.530	1.530	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-1.001	-0.984	9.147	-15.127	-15.127	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.029	-0.010	10.764	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.010	0.001	13.538	0.402	0.402	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.012	-0.016	12.675	-0.219	-0.219	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.038	0.023	17.073	0.340	0.340	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.104	-0.041	20.672	0.103	0.103	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.036	-0.010	24.172	0.282	0.282	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.002	-0.001	19.859	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.012	0.017	17.809	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.014	-0.008	15.713	-0.527	-0.527	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.037	0.010	10.695	0.124	0.124	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.965	0.999	9.211	15.576	15.576	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.010	0.002	6.200	-0.824	-0.824	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.052	0.033	2.352	-2.337	-0.010	3.372	-1.199	-4.500	0.004
30	A	32	PHE	0	-0.006	-0.001	4.471	-2.440	-2.220	-0.001	-0.018	-0.200	0.000
31	A	33	ASP	-1	-0.679	-0.780	1.603	-131.166	-139.587	30.456	-12.656	-9.379	-0.126
32	A	34	THR	0	-0.010	-0.015	4.424	0.172	0.409	0.000	-0.037	-0.199	0.000
33	A	35	GLY	0	0.007	0.002	2.329	7.598	8.082	1.067	-0.714	-0.837	0.000
34	A	36	SER	0	-0.096	-0.058	3.012	8.506	9.902	0.201	-0.175	-1.422	-0.001
35	A	37	SER	0	0.023	-0.013	4.638	0.887	0.955	-0.001	-0.006	-0.061	0.000
36	A	38	ASN	0	-0.012	-0.001	7.328	2.653	2.653	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.036	0.024	7.038	-3.273	-3.273	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.037	-0.027	4.222	3.483	3.899	-0.001	-0.021	-0.394	0.000
39	A	41	VAL	0	0.029	0.026	8.112	-1.608	-1.608	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.048	0.023	9.704	0.497	0.497	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.010	0.002	12.420	0.894	0.894	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.027	0.015	16.030	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.925	0.950	19.018	12.423	12.423	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.033	0.005	10.096	-0.429	-0.429	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.012	0.015	16.765	0.570	0.570	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.917	0.941	16.730	11.960	11.960	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.011	-0.007	17.577	0.164	0.164	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.022	0.000	12.401	-0.369	-0.369	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.002	-0.025	12.233	0.009	0.009	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.066	0.021	8.506	0.214	0.214	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.081	-0.031	13.076	0.359	0.359	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.038	-0.025	10.447	0.598	0.598	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.011	0.024	6.270	-0.166	-0.166	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.832	0.931	11.651	14.791	14.791	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.057	-0.035	13.526	-0.782	-0.782	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.049	-0.026	15.258	0.541	0.541	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.854	-0.944	16.863	-11.408	-11.408	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.002	0.000	20.569	0.235	0.235	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.065	-0.037	22.064	0.289	0.289	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.912	-0.928	23.387	-10.182	-10.182	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.097	-0.074	22.078	0.157	0.157	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.026	-0.023	24.238	0.109	0.109	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.077	-0.041	22.960	0.348	0.348	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.012	0.018	20.576	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.845	0.920	22.373	11.257	11.257	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.012	0.011	22.080	-0.460	-0.460	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.019	0.011	20.093	-0.227	-0.227	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.004	-0.005	20.346	0.485	0.485	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.064	-0.033	18.731	0.282	0.282	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.916	-0.957	17.664	-14.417	-14.417	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.064	-0.035	11.140	-0.430	-0.430	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.014	-0.004	11.101	0.285	0.285	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.009	-0.004	6.831	0.077	0.077	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.939	0.957	7.182	22.345	22.345	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.067	0.049	2.944	-7.844	-1.563	2.006	-1.625	-6.663	-0.004
76	A	79	SER	0	-0.008	-0.025	2.318	-1.079	-0.421	3.036	-0.941	-2.753	-0.012
77	A	80	THR	0	-0.008	-0.009	2.053	-7.077	-5.429	8.658	-3.145	-7.162	0.005
78	A	81	GLY	0	0.037	0.021	4.581	3.144	3.500	0.000	-0.028	-0.327	0.000
79	A	82	THR	0	-0.069	-0.035	4.933	-3.029	-2.869	-0.001	-0.004	-0.155	0.000
80	A	83	VAL	0	0.028	0.028	6.166	1.181	1.181	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.007	-0.003	8.564	-0.643	-0.643	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.065	0.034	12.145	0.199	0.199	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.017	0.008	14.779	0.349	0.349	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.015	0.001	14.241	-0.586	-0.586	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.004	-0.036	16.371	1.181	1.181	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.009	-0.004	17.105	-0.382	-0.382	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.665	-0.796	18.717	-11.952	-11.952	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.023	-0.012	19.087	-0.529	-0.529	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.025	0.011	13.484	-0.236	-0.236	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.035	-0.017	17.164	0.431	0.431	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.045	0.014	13.055	-0.630	-0.630	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.057	0.026	15.573	0.275	0.275	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.031	-0.014	16.676	0.414	0.414	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.004	0.023	18.048	0.563	0.563	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.001	-0.004	19.177	-0.437	-0.437	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.004	0.002	16.891	0.420	0.420	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.021	0.007	19.107	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.005	-0.003	13.962	0.294	0.294	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.054	-0.010	16.365	0.812	0.812	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.015	-0.015	12.086	-1.309	-1.309	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.002	-0.002	11.412	1.143	1.143	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.751	-0.851	11.962	-14.866	-14.866	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.022	-0.012	9.335	0.377	0.377	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.004	-0.032	12.719	0.630	0.630	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.947	-0.970	12.674	-15.007	-15.007	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.031	0.010	7.418	-1.076	-1.076	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.023	-0.011	7.316	1.148	1.148	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.043	0.016	7.546	-0.664	-0.664	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.020	0.016	6.045	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.020	-0.014	2.224	-2.248	-0.319	1.944	-1.078	-2.795	0.003
111	A	114	PHE	0	0.020	-0.016	2.558	-4.745	-1.623	1.152	-1.304	-2.970	-0.017
112	A	115	MET	0	0.018	0.026	4.617	0.375	0.484	-0.001	-0.007	-0.102	0.000
113	A	116	LEU	0	-0.078	-0.028	2.539	-0.114	0.643	0.575	-0.233	-1.099	0.001
114	A	117	ALA	0	-0.039	0.007	2.454	-2.039	-0.018	1.194	-1.018	-2.197	-0.005
115	A	118	GLU	-1	-0.881	-0.940	3.064	-14.924	-15.315	0.128	0.675	-0.413	-0.001
116	A	119	PHE	0	-0.116	-0.057	2.486	-6.068	-1.206	2.449	-1.485	-5.826	0.002
117	A	120	ASP	-1	-0.797	-0.920	6.476	-17.650	-17.650	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.022	-0.007	6.301	0.049	0.049	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.077	-0.026	2.164	-2.875	-2.862	3.301	-0.581	-2.733	-0.006
120	A	123	VAL	0	0.009	0.001	4.616	3.889	4.076	-0.001	-0.015	-0.171	0.000
121	A	124	GLY	0	-0.002	0.002	5.890	-3.251	-3.251	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.058	-0.036	6.617	5.437	5.437	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.025	0.013	7.277	2.005	2.005	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.030	0.001	8.229	2.403	2.403	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.037	0.023	11.249	-1.319	-1.319	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.888	-0.950	13.583	-18.512	-18.512	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.071	-0.029	9.103	2.025	2.025	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.003	0.016	10.057	-2.147	-2.147	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.023	-0.015	10.203	2.032	2.032	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.005	-0.016	12.851	0.344	0.344	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.887	0.939	15.668	15.624	15.624	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.003	0.023	13.877	0.894	0.894	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.026	0.000	14.617	-1.014	-1.014	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.050	0.039	11.564	0.014	0.014	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.044	0.015	11.546	1.278	1.278	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.032	0.003	13.217	1.170	1.170	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.846	-0.920	14.928	-17.525	-17.525	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.009	-0.012	17.074	1.715	1.715	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.031	-0.007	15.515	0.768	0.768	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.019	-0.003	17.681	0.704	0.704	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.054	-0.034	20.756	0.825	0.825	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.085	-0.045	21.823	0.589	0.589	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.028	-0.001	24.445	0.448	0.448	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.022	-0.014	22.909	0.418	0.418	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.053	-0.022	18.673	0.147	0.147	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.938	0.977	22.921	11.107	11.107	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.917	-0.958	21.267	-12.872	-12.872	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.856	-0.930	19.432	-14.273	-14.273	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.006	-0.010	16.955	-0.626	-0.626	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.011	0.001	10.211	0.296	0.296	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.029	-0.063	12.860	-0.674	-0.674	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.013	-0.013	5.294	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.027	0.016	9.657	0.191	0.191	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.031	-0.044	2.743	-0.365	0.927	0.261	-0.572	-0.980	-0.003
155	A	158	ASN	0	0.026	0.030	8.090	0.309	0.309	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.929	0.948	9.106	14.711	14.711	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.846	-0.933	11.065	-15.946	-15.946	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.097	-0.045	11.788	0.852	0.852	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.907	-0.943	15.088	-12.262	-12.262	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.078	-0.038	17.681	0.690	0.690	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.012	-0.011	17.215	-0.245	-0.245	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.058	-0.037	17.806	-0.278	-0.278	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.011	0.014	14.627	0.026	0.026	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.009	0.020	12.820	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.067	0.022	9.944	-0.243	-0.243	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.060	0.008	8.263	-1.166	-1.166	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.037	-0.023	9.272	0.787	0.787	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.014	0.035	8.717	-0.620	-0.620	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.024	-0.011	10.580	1.308	1.308	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.014	-0.016	13.062	-0.697	-0.697	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.010	-0.022	15.764	0.920	0.920	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.012	-0.012	17.488	0.888	0.888	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.062	0.055	16.409	-1.314	-1.314	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.897	-0.946	16.341	-12.508	-12.508	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.016	-0.025	17.866	-0.254	-0.254	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.051	-0.017	19.134	0.389	0.389	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.044	-0.026	14.823	0.081	0.081	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.002	0.021	16.073	-0.699	-0.699	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.945	-0.962	18.420	-11.141	-11.141	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.032	-0.022	21.424	-0.311	-0.311	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.039	-0.028	23.420	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.042	0.024	16.524	-0.191	-0.191	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.066	-0.033	20.580	1.186	1.186	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.045	-0.024	19.548	-0.366	-0.366	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.043	-0.010	17.147	0.728	0.728	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.007	-0.007	17.877	-0.844	-0.844	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.044	-0.012	13.177	-0.315	-0.315	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.062	-0.021	14.139	0.996	0.996	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.921	0.964	13.733	20.985	20.985	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.003	-0.001	15.291	-1.146	-1.146	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.068	0.020	13.637	0.401	0.401	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.025	-0.032	8.862	-1.711	-1.711	0.000	0.000	0.000	0.000
193	A	196	TRP	0	0.010	0.014	7.738	2.812	2.812	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.074	-0.045	9.237	-1.176	-1.176	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.036	0.018	11.319	1.764	1.764	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.001	-0.013	14.443	-0.535	-0.535	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.050	-0.009	13.890	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.887	0.922	17.639	13.369	13.369	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.073	0.040	19.935	0.682	0.682	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.024	-0.010	15.602	-0.518	-0.518	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.029	-0.010	18.884	0.542	0.542	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.045	0.026	18.371	-0.606	-0.606	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.024	0.008	21.036	0.570	0.570	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.050	-0.024	24.056	0.017	0.017	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.016	-0.021	24.851	0.419	0.419	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.027	0.005	23.019	-0.491	-0.491	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.021	0.040	20.559	0.170	0.170	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.015	-0.012	16.630	-0.186	-0.186	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.126	-0.059	16.097	-0.412	-0.412	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.901	-0.958	19.381	-11.784	-11.784	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.937	-0.944	22.696	-11.364	-11.364	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.050	-0.014	21.068	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.000	0.006	12.810	0.232	0.232	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.051	0.017	11.451	-0.671	-0.671	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.019	-0.008	4.306	1.152	1.256	-0.001	-0.005	-0.098	0.000
216	A	220	VAL	0	0.015	0.021	8.199	-0.814	-0.814	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.822	-0.914	2.156	-93.407	-89.129	3.621	-3.774	-4.125	-0.055
218	A	222	THR	0	0.003	-0.023	4.641	-2.639	-2.263	0.000	-0.070	-0.305	0.000
219	A	223	GLY	0	0.042	0.037	2.312	0.488	1.158	4.562	-1.945	-3.287	-0.016
220	A	224	ALA	0	-0.044	-0.006	2.466	-15.653	-7.739	4.826	-3.600	-9.139	-0.039
221	A	225	SER	0	-0.011	-0.056	2.121	-6.723	-1.575	7.564	-4.210	-8.502	0.007
222	A	226	TYR	0	-0.055	-0.023	3.253	-0.920	2.459	0.328	-0.759	-2.948	-0.002
223	A	227	ILE	0	-0.019	0.016	5.306	-2.424	-2.424	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.019	-0.011	4.778	-0.654	-0.553	-0.001	-0.007	-0.094	0.000
225	A	229	GLY	0	0.069	0.027	6.857	1.100	1.100	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.051	0.031	8.874	-1.059	-1.059	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.014	-0.054	11.196	0.002	0.002	0.000	0.000	0.000	0.000
228	A	232	SER	0	0.016	0.009	12.326	0.129	0.129	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.037	-0.016	13.201	1.032	1.032	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.036	-0.015	9.886	0.450	0.450	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.930	-0.967	13.236	-15.015	-15.015	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.940	0.985	14.644	13.386	13.386	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.031	-0.018	13.436	0.479	0.479	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.020	-0.023	9.942	0.697	0.697	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.956	-0.966	14.864	-11.826	-11.826	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.036	-0.016	18.163	0.554	0.554	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.054	-0.026	14.315	0.335	0.335	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.002	0.018	17.764	0.300	0.300	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.038	-0.013	12.336	0.129	0.129	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.870	0.930	12.769	12.937	12.937	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.949	0.989	8.099	17.281	17.281	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.826	0.904	7.137	19.059	19.059	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.056	-0.030	6.792	-0.342	-0.342	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.017	-0.005	2.106	-0.731	-0.551	3.500	-1.046	-2.635	0.005
245	A	249	ASP	-1	-0.749	-0.866	2.513	-26.799	-25.433	2.281	-1.226	-2.421	-0.017
246	A	250	TYR	0	0.069	0.027	4.694	2.127	2.228	0.000	-0.014	-0.087	0.000
247	A	251	VAL	0	-0.029	-0.015	8.317	-0.329	-0.329	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.103	0.059	10.671	0.585	0.585	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.898	0.949	14.362	10.563	10.563	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.038	0.021	11.741	0.102	0.102	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.006	-0.009	17.043	-0.237	-0.237	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.908	-0.969	18.547	-11.437	-11.437	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.012	0.021	16.637	-0.086	-0.086	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.030	0.002	17.299	-0.194	-0.194	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.038	-0.014	19.955	0.204	0.204	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.064	-0.012	15.518	0.216	0.216	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.002	0.005	19.333	0.096	0.096	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.842	-0.914	19.190	-13.482	-13.482	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.034	-0.015	15.173	0.093	0.093	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.015	0.020	18.060	-0.382	-0.382	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.036	0.019	13.200	-0.390	-0.390	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.075	0.043	17.905	-0.103	-0.103	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.024	0.004	15.569	-0.392	-0.392	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.003	-0.013	19.373	0.457	0.457	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.071	-0.038	21.726	0.445	0.445	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.924	0.964	22.243	12.445	12.445	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.871	-0.929	21.926	-14.087	-14.087	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.042	-0.016	17.173	0.272	0.272	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.011	-0.019	18.280	-0.516	-0.516	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.076	-0.041	13.127	-0.145	-0.145	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.041	0.013	17.545	0.530	0.530	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.027	-0.002	16.429	-0.822	-0.822	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.020	-0.018	15.380	-0.588	-0.588	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.831	-0.908	14.200	-16.164	-16.164	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.054	-0.048	11.351	-1.498	-1.498	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.036	-0.004	10.912	-0.947	-0.947	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.028	0.020	6.304	-0.223	-0.223	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.066	-0.057	11.254	0.276	0.276	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.857	-0.931	11.074	-15.792	-15.792	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.046	-0.034	15.187	0.898	0.898	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.075	0.048	17.968	-0.350	-0.350	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.060	-0.034	19.702	0.319	0.319	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.075	0.021	19.655	-0.330	-0.330	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.867	0.930	20.617	9.164	9.164	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.952	0.987	16.164	11.867	11.867	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.025	-0.010	12.326	0.291	0.291	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.033	0.019	5.216	0.931	0.931	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.020	0.014	8.297	0.560	0.560	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.017	0.005	6.368	-1.841	-1.841	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.004	-0.012	7.397	-1.001	-1.001	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.005	-0.003	2.889	0.494	4.003	0.708	-0.900	-3.317	0.005
292	A	297	ALA	0	0.019	0.012	6.812	-0.269	-0.269	0.000	0.000	0.000	0.000
293	A	298	MET	0	0.007	-0.009	3.046	-4.041	-3.193	0.056	-0.213	-0.692	0.000
294	A	299	ASP	-1	-0.821	-0.868	6.207	-20.975	-20.975	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.042	-0.011	5.886	-0.346	-0.346	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.030	0.012	8.529	1.800	1.800	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.019	0.020	11.667	-0.973	-0.973	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.027	-0.021	12.661	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.013	-0.015	7.819	1.294	1.294	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.031	0.021	11.213	-0.387	-0.387	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.005	-0.028	12.002	1.129	1.129	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.054	-0.028	8.851	1.198	1.198	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.045	0.028	9.515	-1.333	-1.333	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.030	-0.001	5.762	-0.698	-0.698	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.014	-0.023	7.714	0.642	0.642	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.076	0.041	5.898	-1.065	-1.065	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.005	-0.014	3.283	3.955	4.266	0.016	-0.061	-0.267	0.000
308	A	313	THR	0	-0.053	-0.029	5.400	1.959	1.991	-0.001	-0.002	-0.030	0.000
309	A	314	PHE	0	-0.014	-0.005	8.787	2.271	2.271	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.001	-0.007	6.350	1.526	1.526	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.875	0.950	6.531	24.663	24.663	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.817	0.940	9.738	16.743	16.743	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.047	-0.026	12.285	1.619	1.619	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.130	0.079	12.177	-1.451	-1.451	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.030	-0.029	10.892	0.015	0.015	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.810	-0.884	12.508	-15.838	-15.838	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.024	-0.015	9.476	-0.428	-0.428	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.736	-0.889	14.082	-14.425	-14.425	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.902	0.931	13.843	18.189	18.189	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.843	0.949	17.037	12.986	12.986	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.083	-0.054	20.296	0.920	0.920	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.011	0.013	17.049	-0.720	-0.720	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.917	0.971	17.224	14.019	14.019	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.036	0.016	11.687	-0.709	-0.709	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.004	0.000	15.786	1.010	1.010	0.000	0.000	0.000	0.000
326	A	331	PHE	0	-0.003	-0.007	12.568	-0.959	-0.959	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.029	0.010	16.454	1.055	1.055	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.030	-0.019	16.385	-0.864	-0.864	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.016	-0.002	13.747	0.439	0.439	0.000	0.000	0.000	0.000
330	A	335	ARG	0	0.010	0.020	15.772	-1.700	-1.700	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:401:LIX)