FMO DATABASE

FMODB ID: 4NVRN

Calculation Name: 2IL2-A-Xray76

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: 2019-08-29

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	-5251028.372003
FMO2-HF: Nuclear repulsion	5119406.833882
FMO2-HF: Total energy	-131621.538121
FMO2-MP2: Total energy	-132001.453703

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.
-132.988	-73.119	85.124	-41.271	-103.720	0.133

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.
-132.988	-73.119	85.124	-41.271	-103.72	-0.133

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 : 0 / q_Mulliken : -0.132 / q_NPA : -0.058

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	0.809	0.893	17.261	-0.107	-0.107	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.022	0.021	14.754	-0.044	-0.044	0.000	0.000	0.000	0.000
3	A	5	VAL	0	0.000	-0.002	10.901	0.082	0.082	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.014	0.005	11.164	-0.124	-0.124	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.045	-0.019	5.461	0.170	0.170	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.042	-0.019	8.110	-0.473	-0.473	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.027	-0.006	6.926	1.184	1.184	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.048	0.023	5.476	-0.994	-0.994	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.043	0.016	6.837	0.795	0.795	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.775	-0.885	7.250	-1.257	-1.257	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.122	-0.058	3.943	-0.818	-0.134	0.002	-0.181	-0.505	0.000
12	A	14	GLN	0	0.040	0.036	2.254	-14.485	-10.010	9.809	-4.452	-9.832	-0.001
13	A	15	TYR	0	0.017	0.011	2.313	-9.072	-6.967	2.900	-1.292	-3.713	0.017
14	A	16	TYR	0	0.015	-0.003	3.074	-0.972	0.143	0.129	-0.445	-0.800	-0.005
15	A	17	GLY	0	0.053	0.020	5.796	-0.815	-0.815	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-1.003	-0.985	9.147	1.776	1.776	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.027	-0.008	10.725	-0.290	-0.290	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.008	0.000	13.508	0.133	0.133	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.010	-0.014	12.647	-0.091	-0.091	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.037	0.023	17.044	0.032	0.032	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.105	-0.042	20.643	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.033	-0.012	24.145	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.003	-0.001	19.833	0.037	0.037	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.011	0.017	17.794	0.112	0.112	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.014	-0.009	15.698	0.058	0.058	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.037	0.010	10.689	0.064	0.064	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.963	0.997	9.210	-3.122	-3.122	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.010	0.002	6.192	0.553	0.553	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.058	0.038	2.333	-3.610	-1.376	3.432	-1.206	-4.460	0.006
30	A	32	PHE	0	-0.018	-0.009	4.446	-1.076	-0.857	-0.001	-0.020	-0.198	0.000
31	A	33	ASP	-1	-0.678	-0.803	1.999	-11.130	-13.781	14.464	-4.383	-7.429	-0.048
32	A	34	THR	0	-0.029	-0.026	4.436	0.099	0.306	0.000	-0.030	-0.176	0.000
33	A	35	GLY	0	0.008	0.003	2.477	1.522	1.988	0.920	-0.642	-0.745	0.001
34	A	36	SER	0	-0.100	-0.061	3.158	3.524	4.622	0.190	-0.057	-1.230	0.002
35	A	37	SER	0	0.013	-0.020	4.678	-0.754	-0.718	-0.001	-0.005	-0.030	0.000
36	A	38	ASN	0	-0.017	-0.005	7.472	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.037	0.025	7.040	0.111	0.111	0.000	0.000	0.000	0.000
38	A	40	TRP	0	-0.037	-0.027	4.245	-0.695	-0.327	-0.001	-0.024	-0.342	0.000
39	A	41	VAL	0	0.029	0.026	8.090	0.318	0.318	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.050	0.024	9.713	-0.230	-0.230	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.010	0.001	12.429	-0.228	-0.228	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.026	0.014	16.018	0.071	0.071	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.922	0.948	19.005	-1.066	-1.066	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.029	0.007	10.096	0.142	0.142	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.010	0.014	16.764	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.917	0.941	16.729	-1.275	-1.275	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.015	-0.009	17.577	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.021	0.000	12.401	0.045	0.045	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.001	-0.026	12.232	0.035	0.035	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.069	0.023	8.506	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.085	-0.034	13.076	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.040	-0.027	10.447	-0.239	-0.239	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.007	0.027	6.270	0.082	0.082	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.828	0.929	11.651	-2.063	-2.063	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.056	-0.035	13.541	0.150	0.150	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.049	-0.026	15.247	-0.147	-0.147	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.855	-0.944	16.859	1.013	1.013	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.001	0.001	20.564	-0.061	-0.061	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.067	-0.038	22.049	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.913	-0.929	23.379	0.829	0.829	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.096	-0.074	22.051	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.029	-0.025	24.216	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.078	-0.042	22.925	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.013	0.019	20.603	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.842	0.919	22.394	-0.588	-0.588	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.012	0.011	22.101	0.023	0.023	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.019	0.011	20.112	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.005	-0.006	20.368	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.066	-0.033	18.746	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.918	-0.958	17.684	0.972	0.972	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.064	-0.034	11.157	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.017	-0.005	11.102	0.054	0.054	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.008	-0.004	6.846	-0.282	-0.282	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.931	0.952	7.182	-1.245	-1.245	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.088	0.063	2.944	-7.908	-1.124	2.050	-1.833	-7.000	0.006
76	A	79	SER	0	-0.010	-0.025	2.322	-3.616	-3.114	3.111	-0.884	-2.729	-0.010
77	A	80	THR	0	-0.012	-0.011	2.053	-9.550	-8.041	8.724	-3.132	-7.100	0.008
78	A	81	GLY	0	0.028	0.016	4.580	0.347	0.688	0.000	-0.029	-0.312	0.000
79	A	82	THR	0	-0.061	-0.030	4.937	-0.093	0.090	-0.001	-0.004	-0.178	0.000
80	A	83	VAL	0	0.027	0.027	6.164	0.115	0.115	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.005	-0.004	8.566	-0.274	-0.274	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.064	0.034	12.147	0.144	0.144	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.020	0.006	14.810	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.013	0.002	14.259	0.087	0.087	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.006	-0.037	16.393	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.009	-0.004	17.123	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.664	-0.796	18.681	0.809	0.809	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.025	-0.013	19.042	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.027	0.012	13.442	0.082	0.082	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.037	-0.019	17.120	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.049	0.016	13.056	0.155	0.155	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.058	0.027	15.574	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.034	-0.016	16.677	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.003	0.023	18.049	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.000	-0.005	19.127	0.100	0.100	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.005	0.002	16.939	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.023	0.006	19.055	0.083	0.083	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.007	-0.002	13.966	-0.136	-0.136	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.056	-0.011	16.376	0.023	0.023	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.012	-0.014	12.106	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.003	-0.001	11.432	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.753	-0.852	11.991	1.442	1.442	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.018	-0.009	9.318	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.000	-0.034	12.704	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.950	-0.972	12.673	1.397	1.397	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.035	0.012	7.417	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.024	-0.011	7.316	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.040	0.014	7.547	0.578	0.578	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.024	0.014	6.045	0.251	0.251	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.029	-0.009	2.225	-3.700	-1.739	1.947	-1.118	-2.790	0.004
111	A	114	PHE	0	0.026	-0.013	2.558	-3.627	-0.580	1.172	-1.252	-2.967	-0.016
112	A	115	MET	0	0.010	0.021	4.617	-0.422	-0.294	-0.001	-0.007	-0.120	0.000
113	A	116	LEU	0	-0.081	-0.030	2.539	-1.435	-0.659	0.575	-0.237	-1.114	0.001
114	A	117	ALA	0	-0.031	0.012	2.454	-0.700	1.283	1.204	-1.012	-2.175	-0.004
115	A	118	GLU	-1	-0.888	-0.945	3.064	3.019	2.631	0.124	0.694	-0.430	-0.001
116	A	119	PHE	0	-0.112	-0.054	2.480	-7.031	-2.135	2.431	-1.477	-5.850	0.004
117	A	120	ASP	-1	-0.803	-0.923	6.476	3.461	3.461	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.020	-0.008	6.306	0.017	0.017	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.064	-0.017	2.156	0.037	-0.078	3.396	-0.542	-2.739	-0.001
120	A	123	VAL	0	-0.003	-0.006	4.576	-0.513	-0.377	-0.001	-0.016	-0.120	0.000
121	A	124	GLY	0	0.010	0.008	6.300	-0.440	-0.440	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.068	-0.041	6.623	0.346	0.346	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.029	0.015	7.314	-0.267	-0.267	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.035	-0.002	8.311	0.377	0.377	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.035	0.022	11.330	0.116	0.116	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.892	-0.952	13.699	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.069	-0.028	9.197	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.001	0.018	10.116	0.259	0.259	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.021	-0.014	10.428	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.003	-0.017	12.980	0.018	0.018	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.884	0.937	15.815	-0.404	-0.404	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.003	0.023	13.878	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.022	-0.002	14.815	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.056	0.042	11.585	0.133	0.133	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.045	0.016	11.596	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.033	0.004	13.235	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.846	-0.920	14.945	-0.207	-0.207	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.010	-0.013	17.110	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.030	-0.007	15.565	0.014	0.014	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.019	-0.003	17.737	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.055	-0.035	20.789	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.086	-0.046	21.882	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.029	-0.001	24.471	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.023	-0.014	22.910	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.051	-0.021	18.675	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.936	0.975	22.923	0.151	0.151	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.919	-0.959	21.268	-0.422	-0.422	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.857	-0.931	19.507	-0.226	-0.226	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.007	-0.010	17.024	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.010	0.002	10.263	0.179	0.179	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.031	-0.064	12.861	-0.216	-0.216	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.008	-0.010	5.295	0.135	0.135	0.000	0.000	0.000	0.000
153	A	156	TYR	0	0.022	0.013	9.657	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.028	-0.043	2.741	-0.033	1.240	0.263	-0.564	-0.972	-0.003
155	A	158	ASN	0	0.021	0.027	8.094	-0.347	-0.347	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.928	0.947	9.111	0.844	0.844	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.845	-0.932	11.069	0.954	0.954	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.098	-0.046	11.793	-0.166	-0.166	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.908	-0.944	15.094	0.390	0.390	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.080	-0.039	17.687	0.016	0.016	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.013	-0.011	17.222	0.046	0.046	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.060	-0.038	17.802	0.008	0.008	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.011	0.014	14.632	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.009	0.020	12.817	0.154	0.154	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.068	0.023	9.941	-0.137	-0.137	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.062	0.009	8.261	-0.188	-0.188	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.039	-0.024	9.270	0.129	0.129	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.018	0.038	8.718	-0.238	-0.238	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.027	-0.013	10.580	0.234	0.234	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.011	-0.014	13.064	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.009	-0.023	15.765	0.085	0.085	0.000	0.000	0.000	0.000
172	A	175	GLY	0	-0.014	-0.013	17.489	0.036	0.036	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.064	0.056	16.409	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.897	-0.946	16.340	-0.088	-0.088	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.017	-0.026	17.865	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.053	-0.019	19.132	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.043	-0.026	14.821	0.083	0.083	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.001	0.022	16.071	-0.105	-0.105	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.947	-0.963	18.419	-0.435	-0.435	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.033	-0.023	21.425	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.041	-0.029	23.419	0.040	0.040	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.043	0.025	16.524	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.069	-0.034	20.583	0.121	0.121	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.045	-0.024	19.662	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.043	-0.010	17.079	0.066	0.066	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.006	-0.008	17.836	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.041	-0.010	13.237	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.064	-0.022	14.216	0.132	0.132	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.919	0.962	13.882	1.122	1.122	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.002	-0.001	15.401	-0.105	-0.105	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.067	0.020	13.762	0.049	0.049	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.022	-0.030	8.979	0.016	0.016	0.000	0.000	0.000	0.000
193	A	196	TRP	0	0.010	0.014	7.859	0.176	0.176	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.072	-0.043	9.238	-0.279	-0.279	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.034	0.016	11.361	0.329	0.329	0.000	0.000	0.000	0.000
196	A	199	GLN	0	-0.002	-0.014	14.481	-0.140	-0.140	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.048	-0.007	13.891	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.885	0.921	17.653	1.010	1.010	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.072	0.039	19.937	0.102	0.102	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.022	-0.009	15.603	-0.083	-0.083	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.029	-0.010	18.885	0.082	0.082	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.046	0.027	18.387	-0.109	-0.109	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.023	0.007	21.051	0.094	0.094	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.052	-0.025	24.056	0.012	0.012	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.017	-0.022	24.867	0.061	0.061	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.027	0.005	23.020	-0.084	-0.084	0.000	0.000	0.000	0.000
207	A	210	LEU	0	0.020	0.039	20.560	0.034	0.034	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.016	-0.011	16.631	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.125	-0.058	16.098	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.903	-0.958	19.381	-0.900	-0.900	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.939	-0.946	22.696	-0.761	-0.761	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.050	-0.015	21.095	0.027	0.027	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.001	0.005	12.907	0.062	0.062	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.049	0.016	11.480	-0.202	-0.202	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.015	-0.006	4.356	0.343	0.460	-0.001	-0.004	-0.113	0.000
216	A	220	VAL	0	0.007	0.016	8.165	-0.487	-0.487	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.822	-0.912	2.111	-26.446	-24.085	4.459	-3.029	-3.792	-0.046
218	A	222	THR	0	-0.010	-0.032	4.642	-1.055	-0.744	0.000	-0.068	-0.242	0.000
219	A	223	GLY	0	0.056	0.046	2.312	-3.400	-2.294	4.545	-2.135	-3.516	-0.013
220	A	224	ALA	0	-0.023	0.008	2.460	-9.720	-2.020	4.824	-3.487	-9.037	-0.037
221	A	225	SER	0	-0.018	-0.060	2.121	-10.807	-5.602	7.565	-4.218	-8.552	0.009
222	A	226	TYR	0	-0.059	-0.027	3.252	-3.872	-0.490	0.329	-0.750	-2.961	-0.002
223	A	227	ILE	0	-0.021	0.015	5.307	-0.592	-0.592	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.015	-0.009	4.779	-0.325	-0.248	-0.001	-0.007	-0.069	0.000
225	A	229	GLY	0	0.065	0.025	6.857	0.503	0.503	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.052	0.031	8.874	-0.243	-0.243	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.013	-0.054	11.196	-0.155	-0.155	0.000	0.000	0.000	0.000
228	A	232	SER	0	0.012	0.007	12.326	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.037	-0.017	13.201	0.143	0.143	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.034	-0.014	9.886	0.037	0.037	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.931	-0.967	13.236	-1.326	-1.326	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.937	0.984	14.644	1.179	1.179	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.031	-0.018	13.437	0.071	0.071	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.018	-0.022	9.943	0.123	0.123	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.957	-0.967	14.864	-0.951	-0.951	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.038	-0.017	18.163	0.095	0.095	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.053	-0.026	14.315	0.059	0.059	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.004	0.017	17.764	0.059	0.059	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.037	-0.013	12.336	0.032	0.032	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.868	0.929	12.769	1.132	1.132	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.950	0.990	8.099	1.634	1.634	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.822	0.902	7.137	2.587	2.587	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.058	-0.031	6.792	-0.103	-0.103	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.021	-0.003	2.106	-0.445	-0.241	3.483	-1.045	-2.642	0.006
245	A	249	ASP	-1	-0.744	-0.863	2.513	-6.790	-5.537	2.308	-1.181	-2.381	-0.016
246	A	250	TYR	0	0.068	0.026	4.694	0.751	0.860	0.000	-0.014	-0.095	0.000
247	A	251	VAL	0	-0.029	-0.014	8.317	-0.128	-0.128	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.102	0.059	10.671	0.148	0.148	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.896	0.948	14.362	0.746	0.746	0.000	0.000	0.000	0.000
250	A	291	CYS	0	0.038	0.022	11.740	0.112	0.112	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.008	-0.010	17.042	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.910	-0.970	18.547	-0.898	-0.898	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.014	0.022	16.637	-0.030	-0.030	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.030	0.002	17.299	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.039	-0.015	19.954	0.037	0.037	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.064	-0.011	15.518	0.019	0.019	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.001	0.004	19.333	0.034	0.034	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.842	-0.914	19.190	-1.186	-1.186	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.033	-0.015	15.173	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.016	0.019	18.067	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.038	0.020	13.208	-0.093	-0.093	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.073	0.042	17.907	0.035	0.035	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.026	0.005	15.508	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.003	-0.013	19.328	0.083	0.083	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.073	-0.039	21.688	0.071	0.071	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.923	0.963	22.240	0.859	0.859	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.872	-0.929	21.925	-1.241	-1.241	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.041	-0.016	17.170	0.077	0.077	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.011	-0.019	18.282	-0.116	-0.116	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.074	-0.040	13.130	0.024	0.024	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.039	0.011	17.543	0.060	0.060	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.027	-0.002	16.429	-0.128	-0.128	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.021	-0.019	15.380	-0.111	-0.111	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.830	-0.908	14.199	-1.303	-1.303	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.051	-0.046	11.351	-0.281	-0.281	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.038	-0.004	10.912	-0.360	-0.360	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.031	0.022	6.304	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.068	-0.058	11.254	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.855	-0.930	11.074	-0.809	-0.809	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.047	-0.035	15.187	0.171	0.171	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.075	0.048	17.967	-0.098	-0.098	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.061	-0.034	19.701	0.006	0.006	0.000	0.000	0.000	0.000
283	A	287	SER	0	0.075	0.021	19.654	-0.054	-0.054	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.865	0.929	20.617	0.361	0.361	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.952	0.987	16.163	0.466	0.466	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.025	-0.010	12.326	0.023	0.023	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.035	0.020	5.215	0.344	0.344	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.018	0.012	8.296	0.270	0.270	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.015	0.006	6.368	-0.723	-0.723	0.000	0.000	0.000	0.000
290	A	295	ILE	0	0.003	-0.012	7.397	-0.133	-0.133	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.003	-0.002	2.890	-2.078	1.452	0.703	-0.911	-3.322	0.006
292	A	297	ALA	0	0.014	0.009	6.812	-0.128	-0.128	0.000	0.000	0.000	0.000
293	A	298	MET	0	0.011	-0.007	3.045	-1.460	-0.668	0.057	-0.208	-0.640	0.000
294	A	299	ASP	-1	-0.826	-0.870	6.207	-1.798	-1.798	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.034	-0.007	5.885	0.402	0.402	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.028	0.011	8.529	0.038	0.038	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.016	0.019	11.667	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.029	-0.022	12.886	0.141	0.141	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.009	-0.013	8.001	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.033	0.023	11.290	-0.286	-0.286	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.010	-0.031	12.097	0.214	0.214	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.053	-0.027	8.975	0.253	0.253	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.042	0.026	9.515	-0.313	-0.313	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	0.004	5.766	0.162	0.162	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.020	-0.026	7.717	-0.212	-0.212	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.084	0.046	5.887	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.004	-0.014	3.281	0.880	1.201	0.017	-0.062	-0.276	0.000
308	A	313	THR	0	-0.056	-0.031	5.397	0.618	0.647	-0.001	-0.002	-0.026	0.000
309	A	314	PHE	0	-0.017	-0.006	8.784	0.554	0.554	0.000	0.000	0.000	0.000
310	A	315	ILE	0	0.001	-0.006	6.354	0.407	0.407	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.875	0.950	6.532	2.182	2.182	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.815	0.938	9.738	1.567	1.567	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.049	-0.027	12.284	0.278	0.278	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.131	0.079	12.176	-0.219	-0.219	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.028	-0.027	10.892	-0.142	-0.142	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.812	-0.885	12.508	-0.679	-0.679	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.019	-0.012	9.477	-0.155	-0.155	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.738	-0.890	14.173	-0.479	-0.479	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.905	0.932	13.937	0.402	0.402	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.840	0.947	17.138	0.342	0.342	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.086	-0.056	20.406	0.074	0.074	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.011	0.013	17.177	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.915	0.970	17.355	0.669	0.669	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.040	0.018	11.650	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.006	-0.001	15.893	0.085	0.085	0.000	0.000	0.000	0.000
326	A	331	PHE	0	-0.001	-0.006	12.572	-0.110	-0.110	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.026	0.009	16.454	0.135	0.135	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.031	-0.019	16.385	-0.125	-0.125	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.018	-0.001	13.748	0.099	0.099	0.000	0.000	0.000	0.000
330	A	335	ARG	0	0.008	0.019	15.774	0.004	0.004	0.000	0.000	0.000	0.000

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