FMO DATABASE

FMODB ID: 59VZZ

Calculation Name: 2IKO-A-Xray76

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine

ligand 3-letter code: 7IG

PDB ID: 2IKO

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	-5172127.791544
FMO2-HF: Nuclear repulsion	5041636.767614
FMO2-HF: Total energy	-130491.02393
FMO2-MP2: Total energy	-130868.433504

3D Structure

Snapshot

Ligand structure

7IG

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.
-89.403	-53.682	53.449	-27.261	-61.914	0.075

Interactive mode: IFIE and PIEDA for fragment #331(A:601:7IG )

Summations of interaction energy for fragment #331(A:601:7IG )

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.
-89.403	-53.682	53.449	-27.261	-61.914	-0.075

Interaction energy analysis for fragmet #331(A:601:7IG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.047

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	0.818	0.898	18.807	0.467	0.467	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.029	0.034	17.470	-0.023	-0.023	0.000	0.000	0.000	0.000
3	A	5	VAL	0	-0.002	0.005	12.758	0.051	0.051	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.016	0.005	14.702	-0.061	-0.061	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.042	-0.016	9.864	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.028	-0.017	11.891	0.132	0.132	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.027	-0.004	11.152	-0.300	-0.300	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.039	0.013	5.212	0.187	0.187	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.043	0.019	6.471	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.803	-0.907	9.760	-0.721	-0.721	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.095	-0.041	6.301	-0.212	-0.212	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.009	0.031	3.183	-1.786	-0.658	0.079	-0.299	-0.909	-0.001
13	A	15	TYR	0	0.019	0.012	6.510	0.447	0.447	0.000	0.000	0.000	0.000
14	A	16	TYR	0	0.013	-0.002	6.837	0.021	0.021	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.054	0.022	8.287	0.096	0.096	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-1.005	-0.987	10.201	-0.537	-0.537	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.020	-0.005	10.601	0.020	0.020	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.015	0.005	13.510	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.015	-0.012	12.630	0.013	0.013	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.040	0.022	17.077	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.104	-0.031	20.648	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.026	-0.016	24.127	0.017	0.017	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.004	-0.003	19.777	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.022	0.025	17.676	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.002	-0.007	15.641	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.028	0.013	10.619	0.012	0.012	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.979	1.004	9.527	1.026	1.026	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.005	-0.007	6.204	0.021	0.021	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.063	0.037	2.330	-1.033	-0.475	1.669	-0.403	-1.824	0.002
30	A	32	PHE	0	-0.017	-0.006	4.475	0.173	0.307	-0.001	-0.010	-0.124	0.000
31	A	33	ASP	-1	-0.688	-0.810	2.017	-10.781	-11.572	11.629	-4.105	-6.734	-0.048
32	A	34	THR	0	-0.013	-0.013	4.612	0.162	0.290	-0.001	-0.019	-0.109	0.000
33	A	35	GLY	0	0.002	0.010	2.616	1.299	1.920	0.390	-0.401	-0.610	0.001
34	A	36	SER	0	-0.098	-0.076	3.398	2.690	3.677	0.023	-0.215	-0.795	0.002
35	A	37	SER	0	0.026	-0.011	5.112	-0.712	-0.688	-0.001	-0.002	-0.022	0.000
36	A	38	ASN	0	-0.028	-0.009	7.422	0.026	0.026	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.039	0.027	7.000	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.026	-0.013	4.324	-0.573	-0.132	0.000	-0.029	-0.412	0.000
39	A	41	VAL	0	0.038	0.027	8.050	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.043	0.024	9.547	0.119	0.119	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.002	0.000	12.124	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.033	0.010	15.593	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.919	0.950	18.268	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.047	-0.007	9.809	0.015	0.015	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.007	0.012	16.023	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.939	0.948	16.046	0.131	0.131	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.009	-0.005	17.073	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.022	-0.002	11.723	0.038	0.038	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.016	-0.012	12.195	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.057	0.022	8.064	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.082	-0.036	12.716	0.033	0.033	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.033	-0.024	10.550	0.060	0.060	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.002	0.030	6.268	-0.142	-0.142	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.831	0.918	11.555	0.562	0.562	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.065	-0.040	13.427	0.023	0.023	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.040	-0.014	15.093	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.863	-0.946	16.736	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.006	-0.002	20.458	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.074	-0.034	21.897	0.007	0.007	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.913	-0.938	23.263	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.105	-0.076	21.992	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.010	-0.013	24.130	0.014	0.014	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.084	-0.060	22.806	0.007	0.007	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.009	0.016	20.570	0.009	0.009	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.857	0.930	22.370	0.057	0.057	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.014	0.010	22.014	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.005	-0.005	20.002	0.028	0.028	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.002	-0.001	20.290	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.059	-0.027	18.574	0.017	0.017	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.917	-0.954	17.570	0.371	0.371	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.063	-0.039	11.558	0.028	0.028	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.022	-0.009	10.529	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.016	-0.008	6.829	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.938	0.960	6.669	-1.656	-1.656	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.058	0.039	2.421	-8.650	-2.211	3.762	-2.248	-7.953	0.011
76	A	79	SER	0	-0.009	-0.010	2.380	-1.538	-0.459	1.818	-0.842	-2.054	-0.003
77	A	80	THR	0	0.015	0.001	1.874	-15.681	-10.977	9.396	-5.110	-8.990	0.021
78	A	81	GLY	0	0.010	0.004	3.842	-3.391	-2.594	0.009	-0.126	-0.680	0.000
79	A	82	THR	0	-0.045	-0.025	4.212	0.823	1.101	0.000	-0.042	-0.236	0.000
80	A	83	VAL	0	0.015	0.021	5.166	-0.557	-0.557	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.015	0.002	7.735	0.255	0.255	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.055	0.028	11.499	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.026	0.006	14.268	0.037	0.037	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.008	0.003	14.147	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.030	-0.033	16.277	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.010	0.006	17.153	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.671	-0.789	18.624	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.028	-0.022	19.170	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.020	0.007	13.468	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.053	-0.025	17.025	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.064	0.019	13.293	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.045	0.022	15.814	0.012	0.012	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.043	-0.027	18.003	0.018	0.018	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.013	0.011	18.573	0.031	0.031	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.006	0.003	19.210	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	99	VAL	0	-0.003	-0.001	17.069	0.017	0.017	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.020	0.008	18.929	0.002	0.002	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.009	0.009	13.732	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.031	-0.021	16.281	0.012	0.012	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.019	-0.014	12.043	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.001	-0.011	11.334	0.017	0.017	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.744	-0.855	12.032	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.026	-0.015	8.871	0.052	0.052	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.008	-0.030	12.157	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.961	-0.974	11.858	0.404	0.404	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.026	0.006	6.843	0.199	0.199	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.012	-0.004	6.453	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.039	0.011	6.528	-0.452	-0.452	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.023	0.025	6.285	-0.408	-0.408	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.014	-0.010	2.036	-1.865	-0.451	6.026	-2.197	-5.243	0.011
111	A	114	PHE	0	0.030	-0.015	2.690	-7.142	-3.429	2.110	-1.417	-4.406	-0.009
112	A	115	MET	0	0.004	0.016	4.367	-0.098	0.136	0.000	-0.011	-0.221	0.000
113	A	116	LEU	0	-0.075	-0.028	2.584	-1.988	0.444	1.660	-1.271	-2.820	0.008
114	A	117	ALA	0	-0.034	-0.002	2.325	-6.453	-3.452	1.108	-1.647	-2.462	-0.018
115	A	118	GLU	-1	-0.910	-0.967	3.506	0.008	0.160	0.037	-0.008	-0.182	0.000
116	A	119	PHE	0	-0.116	-0.049	2.745	-3.505	-0.323	1.433	-0.879	-3.737	0.004
117	A	120	ASP	-1	-0.793	-0.910	6.823	-0.944	-0.944	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.019	-0.008	6.165	0.211	0.211	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.062	-0.018	2.151	-0.745	-1.143	3.751	-0.583	-2.771	-0.002
120	A	123	VAL	0	0.005	-0.002	4.557	0.088	0.224	-0.001	-0.019	-0.117	0.000
121	A	124	GLY	0	0.009	0.015	6.204	-0.323	-0.323	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.075	-0.046	6.822	0.262	0.262	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.035	0.017	7.686	-0.072	-0.072	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.037	-0.002	8.653	0.161	0.161	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.043	0.025	11.721	0.121	0.121	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.911	-0.958	14.135	0.037	0.037	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.069	-0.031	9.666	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.002	0.014	10.549	0.234	0.234	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.013	-0.009	10.344	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.003	-0.013	12.844	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.879	0.934	15.698	-0.343	-0.343	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.007	0.021	13.737	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.022	0.001	14.710	0.013	0.013	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.049	0.040	11.979	0.009	0.009	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.056	0.022	11.636	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.033	0.008	13.519	0.000	0.000	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.862	-0.935	15.217	-0.238	-0.238	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.007	-0.017	17.120	0.031	0.031	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.029	-0.016	15.945	0.010	0.010	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.032	-0.013	17.782	0.012	0.012	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.069	-0.038	21.028	0.027	0.027	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.094	-0.054	22.076	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.022	0.007	24.765	0.008	0.008	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.025	-0.016	23.196	0.005	0.005	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.053	-0.020	18.930	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.940	0.973	23.533	0.301	0.301	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.925	-0.961	22.087	-0.357	-0.357	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.897	-0.944	19.872	-0.322	-0.322	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.002	-0.008	17.160	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.022	-0.009	10.332	0.042	0.042	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.043	-0.079	14.721	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.006	-0.011	8.127	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.020	0.011	13.445	0.027	0.027	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.027	-0.036	6.766	0.085	0.085	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.014	0.018	13.713	0.095	0.095	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.940	0.955	15.232	0.468	0.468	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.851	-0.919	13.706	-0.742	-0.742	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.093	-0.064	16.259	0.083	0.083	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.905	-0.945	17.968	-0.356	-0.356	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.071	-0.027	20.071	0.033	0.033	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.041	0.001	20.792	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.076	-0.037	21.825	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.010	0.015	20.070	0.014	0.014	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.006	0.011	17.977	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.067	0.025	14.916	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.062	0.007	13.576	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.038	-0.022	14.088	0.069	0.069	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.018	0.042	10.491	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.025	-0.018	13.794	0.105	0.105	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.005	-0.018	13.614	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.015	-0.014	17.279	0.053	0.053	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.006	-0.007	19.390	0.051	0.051	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.070	0.075	19.065	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.889	-0.945	20.236	-0.434	-0.434	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.021	-0.025	21.966	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.082	-0.034	23.721	0.035	0.035	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.026	-0.012	19.808	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	181	TYR	0	0.007	0.018	21.029	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.957	-0.969	23.003	-0.308	-0.308	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.030	-0.020	25.087	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.045	-0.028	26.254	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.046	0.026	18.736	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.074	-0.036	21.574	0.079	0.079	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.047	-0.033	19.555	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.046	-0.013	17.033	0.061	0.061	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.000	-0.011	17.871	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.039	-0.011	13.692	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.053	-0.017	14.722	0.062	0.062	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.929	0.955	14.864	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.018	0.010	15.446	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.060	0.011	13.963	0.074	0.074	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.015	-0.027	9.389	0.050	0.050	0.000	0.000	0.000	0.000
193	A	196	TRP	0	0.006	0.015	8.143	0.136	0.136	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.055	-0.038	9.517	-0.224	-0.224	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.026	0.012	11.537	0.125	0.125	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.010	-0.017	14.597	0.047	0.047	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.049	-0.013	14.477	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.893	0.926	17.725	0.230	0.230	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.078	0.035	20.196	0.031	0.031	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.006	0.003	17.069	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.031	-0.009	20.281	0.037	0.037	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.044	0.023	21.194	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.021	0.012	23.837	0.023	0.023	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.045	-0.023	27.006	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.006	-0.019	27.101	0.021	0.021	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.033	0.014	24.168	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.006	0.028	22.488	0.016	0.016	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.020	-0.002	19.142	0.037	0.037	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.136	-0.064	16.597	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.899	-0.948	20.758	0.018	0.018	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.941	-0.955	23.746	0.043	0.043	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.033	-0.004	21.131	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.003	0.006	12.954	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.051	0.019	11.398	0.044	0.044	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.019	-0.008	4.570	0.084	0.171	-0.001	-0.001	-0.085	0.000
216	A	220	VAL	0	-0.012	0.002	7.996	-0.143	-0.143	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.807	-0.899	1.972	-24.673	-24.821	7.549	-3.505	-3.895	-0.053
218	A	222	THR	0	-0.002	-0.026	5.070	-0.274	-0.176	-0.001	-0.009	-0.088	0.000
219	A	223	GLY	0	0.031	0.031	2.733	0.028	1.570	0.600	-0.817	-1.325	0.005
220	A	224	ALA	0	-0.053	0.000	3.342	-2.057	1.205	0.406	-0.984	-2.684	-0.006
221	A	225	SER	0	-0.010	-0.037	4.459	-0.092	0.287	0.001	-0.038	-0.343	0.000
222	A	226	TYR	0	-0.023	-0.019	5.037	0.132	0.132	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.013	0.018	8.117	-0.334	-0.334	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.027	-0.019	7.602	0.384	0.384	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.084	0.035	9.635	-0.187	-0.187	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.038	0.023	11.478	0.151	0.151	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.014	-0.063	13.466	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.030	-0.011	14.758	-0.065	-0.065	0.000	0.000	0.000	0.000
229	A	233	SER	0	0.008	0.005	15.862	-0.072	-0.072	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.033	-0.017	12.691	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.930	-0.967	16.124	0.453	0.453	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.927	0.966	18.960	-0.144	-0.144	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.038	-0.021	16.176	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.010	-0.014	14.394	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.958	-0.963	19.484	0.160	0.160	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.036	-0.018	22.857	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.055	-0.027	18.644	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.004	0.015	22.369	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.047	-0.018	17.063	0.005	0.005	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.874	0.932	17.559	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.911	0.958	12.898	-0.851	-0.851	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.802	0.888	10.436	-0.537	-0.537	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.043	-0.012	9.564	0.022	0.022	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.033	-0.007	5.751	0.079	0.079	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.711	-0.827	7.498	0.777	0.777	0.000	0.000	0.000	0.000
246	A	250	TYR	0	0.064	0.022	9.613	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.018	-0.010	12.814	-0.049	-0.049	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.090	0.054	15.060	0.008	0.008	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.890	0.946	18.219	-0.095	-0.095	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.045	0.030	15.262	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.021	-0.022	20.714	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.905	-0.968	22.744	0.060	0.060	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.013	0.030	20.935	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.012	-0.015	21.567	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.057	-0.023	24.276	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.032	0.007	19.864	0.011	0.011	0.000	0.000	0.000	0.000
257	A	261	PRO	0	-0.002	0.009	23.603	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.843	-0.918	23.468	-0.189	-0.189	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.039	-0.021	18.299	0.037	0.037	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.008	0.014	20.368	-0.061	-0.061	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.022	0.006	15.262	0.016	0.016	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.055	0.043	18.662	-0.054	-0.054	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.043	0.012	15.374	0.012	0.012	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.019	-0.005	19.260	0.001	0.001	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.084	-0.052	21.724	0.010	0.010	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.914	0.961	22.608	0.280	0.280	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.862	-0.930	21.964	-0.212	-0.212	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.047	-0.019	18.230	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.017	-0.009	19.591	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.071	-0.029	15.519	-0.042	-0.042	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.036	0.011	20.312	0.054	0.054	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.051	0.017	20.671	-0.040	-0.040	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.029	-0.022	19.543	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.841	-0.915	18.491	-0.446	-0.446	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.049	-0.053	15.875	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.043	-0.011	15.143	0.074	0.074	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.030	0.025	10.310	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.062	-0.053	14.654	0.065	0.065	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.862	-0.933	12.336	-0.059	-0.059	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.053	-0.049	17.273	0.022	0.022	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.067	0.049	20.595	0.001	0.001	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.027	-0.011	22.575	0.016	0.016	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.049	0.012	22.829	0.008	0.008	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.876	0.932	23.664	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.947	0.981	18.711	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.015	-0.008	15.968	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.036	0.021	9.161	0.001	0.001	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.025	0.018	12.570	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.011	0.002	10.764	0.102	0.102	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.004	-0.014	11.642	-0.187	-0.187	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.035	-0.013	7.439	0.353	0.353	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.012	0.007	10.501	-0.161	-0.161	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.015	-0.031	5.120	0.405	0.513	-0.001	-0.024	-0.083	0.000
294	A	299	ASP	-1	-0.818	-0.856	8.520	0.744	0.744	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.024	-0.004	6.947	0.348	0.348	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.007	0.004	9.319	-0.332	-0.332	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.009	0.020	11.665	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.033	-0.034	12.845	0.125	0.125	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.003	-0.003	7.991	-0.157	-0.157	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.039	0.036	11.369	-0.188	-0.188	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.007	-0.031	12.067	0.020	0.020	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.049	-0.038	9.021	-0.110	-0.110	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.032	0.020	10.820	0.156	0.156	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.012	0.016	5.737	-0.045	-0.045	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.016	-0.023	7.907	0.234	0.234	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.095	0.051	7.097	-0.417	-0.417	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.002	-0.017	7.676	0.439	0.439	0.000	0.000	0.000	0.000
308	A	313	THR	0	-0.053	-0.035	10.175	0.151	0.151	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.020	-0.005	11.559	0.175	0.175	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.004	-0.005	8.948	0.109	0.109	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.866	0.942	11.419	1.122	1.122	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.823	0.938	15.567	0.528	0.528	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.033	-0.021	15.981	0.115	0.115	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.136	0.082	15.385	-0.127	-0.127	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.023	-0.025	12.073	0.026	0.026	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.811	-0.880	14.531	-0.585	-0.585	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.017	-0.014	9.497	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.713	-0.852	14.198	-0.353	-0.353	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.919	0.950	14.182	0.376	0.376	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.909	0.979	17.372	0.290	0.290	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.115	-0.097	20.531	0.073	0.073	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.015	0.010	17.392	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.917	0.970	17.536	0.396	0.396	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.051	0.027	11.801	-0.053	-0.053	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.013	-0.003	15.910	0.095	0.095	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.002	-0.007	13.147	-0.082	-0.082	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.018	0.003	18.191	0.082	0.082	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.028	-0.014	19.712	-0.055	-0.055	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.016	-0.002	18.725	0.017	0.017	0.000	0.000	0.000	0.000
330	A	335	ARG	0	0.011	0.023	20.868	-0.115	-0.115	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:601:7IG )