FMO DATABASE

FMODB ID: 2K91R

Calculation Name: 2V0Z-C-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: aliskiren

ligand 3-letter code: C41

PDB ID: 2V0Z

Chain ID: C

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	-5284181.461541
FMO2-HF: Nuclear repulsion	5153110.510788
FMO2-HF: Total energy	-131070.950753
FMO2-MP2: Total energy	-131450.792611

3D Structure

Snapshot

Ligand structure

C41

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.
-211.650	-173.622	138.219	-54.138	-122.106	0.243

Interactive mode: IFIE and PIEDA for fragment #331(C:1328:C41 )

Summations of interaction energy for fragment #331(C:1328:C41 )

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.
-211.65	-173.622	138.219	-54.138	-122.106	-0.243

Interaction energy analysis for fragmet #331(C:1328:C41 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.243 / q_NPA : -0.128

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	C	2	SER	1	0.793	0.866	18.068	1.029	1.029	0.000	0.000	0.000	0.000
2	C	3	SER	0	0.018	0.020	15.388	-0.104	-0.104	0.000	0.000	0.000	0.000
3	C	4	VAL	0	0.008	0.011	11.279	0.114	0.114	0.000	0.000	0.000	0.000
4	C	5	ILE	0	0.006	0.000	12.110	-0.137	-0.137	0.000	0.000	0.000	0.000
5	C	6	LEU	0	-0.058	-0.029	6.169	-0.053	-0.053	0.000	0.000	0.000	0.000
6	C	7	THR	0	-0.014	-0.003	8.581	-0.039	-0.039	0.000	0.000	0.000	0.000
7	C	8	ASN	0	-0.027	-0.007	7.004	0.903	0.903	0.000	0.000	0.000	0.000
8	C	9	TYR	0	0.037	0.019	5.727	-0.659	-0.659	0.000	0.000	0.000	0.000
9	C	10	MET	0	0.009	-0.016	6.955	0.902	0.902	0.000	0.000	0.000	0.000
10	C	11	ASP	-1	-0.814	-0.903	6.507	0.306	0.306	0.000	0.000	0.000	0.000
11	C	12	THR	0	-0.109	-0.065	4.359	-0.760	-0.296	0.000	-0.143	-0.321	0.000
12	C	13	GLN	0	0.043	0.032	2.225	-8.140	-3.599	7.580	-4.095	-8.026	-0.005
13	C	14	TYR	0	0.013	0.008	2.045	-9.873	-10.349	6.360	-0.979	-4.904	0.022
14	C	15	TYR	0	-0.069	-0.079	3.044	-4.459	-2.925	0.143	-0.656	-1.021	-0.005
15	C	16	GLY	0	0.044	0.017	5.571	0.127	0.127	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-1.003	-0.990	9.126	-0.149	-0.149	0.000	0.000	0.000	0.000
17	C	18	ILE	0	-0.032	-0.009	10.501	-0.191	-0.191	0.000	0.000	0.000	0.000
18	C	19	GLY	0	0.008	0.006	13.543	0.149	0.149	0.000	0.000	0.000	0.000
19	C	20	ILE	0	-0.030	-0.021	12.543	-0.101	-0.101	0.000	0.000	0.000	0.000
20	C	21	GLY	0	0.047	0.022	17.024	0.071	0.071	0.000	0.000	0.000	0.000
21	C	22	THR	0	-0.078	-0.021	20.541	-0.006	-0.006	0.000	0.000	0.000	0.000
22	C	23	PRO	0	0.029	-0.015	23.994	0.020	0.020	0.000	0.000	0.000	0.000
23	C	24	PRO	0	0.000	0.003	19.711	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	25	GLN	0	0.014	0.026	17.698	0.059	0.059	0.000	0.000	0.000	0.000
25	C	26	THR	0	0.003	-0.008	15.751	-0.057	-0.057	0.000	0.000	0.000	0.000
26	C	27	PHE	0	0.009	0.006	10.724	0.080	0.080	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.984	1.003	8.768	-0.611	-0.611	0.000	0.000	0.000	0.000
28	C	29	VAL	0	-0.017	-0.017	6.253	0.170	0.170	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.069	0.050	2.181	-1.290	-1.502	6.390	-1.253	-4.925	0.001
30	C	31	PHE	0	-0.017	-0.013	4.376	-0.243	0.012	0.000	-0.030	-0.225	0.000
31	C	32	ASP	-1	-0.676	-0.808	1.908	-45.551	-49.335	20.158	-7.140	-9.234	-0.081
32	C	33	THR	0	-0.045	-0.011	4.440	-0.133	0.165	0.000	-0.036	-0.262	0.000
33	C	34	GLY	0	0.038	0.026	2.453	0.891	2.219	2.650	-1.738	-2.239	0.012
34	C	35	SER	0	-0.062	-0.056	1.964	-13.533	-9.542	10.305	-4.955	-9.341	-0.049
35	C	36	SER	0	0.013	-0.013	3.164	0.861	0.660	0.023	0.832	-0.654	-0.001
36	C	37	ASN	0	-0.019	-0.007	4.951	0.278	0.453	-0.001	-0.003	-0.172	0.000
37	C	38	VAL	0	0.042	0.030	6.911	-0.608	-0.608	0.000	0.000	0.000	0.000
38	C	39	TRP	0	-0.042	-0.030	3.257	-0.285	0.347	0.020	-0.118	-0.535	0.001
39	C	40	VAL	0	0.040	0.030	7.866	-0.029	-0.029	0.000	0.000	0.000	0.000
40	C	41	PRO	0	0.042	0.016	8.786	-0.031	-0.031	0.000	0.000	0.000	0.000
41	C	42	SER	0	-0.003	-0.021	11.058	-0.023	-0.023	0.000	0.000	0.000	0.000
42	C	43	SER	0	-0.006	-0.006	14.593	0.074	0.074	0.000	0.000	0.000	0.000
43	C	44	LYS	1	0.899	0.929	17.464	0.267	0.267	0.000	0.000	0.000	0.000
44	C	52	CYS	0	-0.080	-0.016	10.224	0.017	0.017	0.000	0.000	0.000	0.000
45	C	46	SER	0	0.007	0.007	16.320	0.031	0.031	0.000	0.000	0.000	0.000
46	C	47	ARG	1	0.922	0.961	16.973	0.006	0.006	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.015	-0.012	17.566	0.024	0.024	0.000	0.000	0.000	0.000
48	C	49	TYR	0	-0.064	-0.049	12.540	0.050	0.050	0.000	0.000	0.000	0.000
49	C	50	THR	0	0.004	-0.013	11.639	-0.004	-0.004	0.000	0.000	0.000	0.000
50	C	51	ALA	0	0.094	0.041	8.472	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	53	VAL	0	-0.065	-0.026	13.318	-0.043	-0.043	0.000	0.000	0.000	0.000
52	C	54	TYR	0	-0.065	-0.036	11.265	-0.009	-0.009	0.000	0.000	0.000	0.000
53	C	55	HIS	0	0.004	-0.002	6.270	-0.117	-0.117	0.000	0.000	0.000	0.000
54	C	56	LYS	1	0.830	0.914	11.096	0.023	0.023	0.000	0.000	0.000	0.000
55	C	57	LEU	0	-0.046	-0.024	12.682	-0.044	-0.044	0.000	0.000	0.000	0.000
56	C	58	PHE	0	-0.013	-0.004	14.687	-0.018	-0.018	0.000	0.000	0.000	0.000
57	C	59	ASP	-1	-0.820	-0.914	16.292	-0.207	-0.207	0.000	0.000	0.000	0.000
58	C	60	ALA	0	0.014	0.005	19.501	-0.016	-0.016	0.000	0.000	0.000	0.000
59	C	61	SER	0	-0.088	-0.065	21.730	0.004	0.004	0.000	0.000	0.000	0.000
60	C	62	ASP	-1	-0.945	-0.951	22.668	-0.139	-0.139	0.000	0.000	0.000	0.000
61	C	63	SER	0	-0.068	-0.056	21.807	-0.012	-0.012	0.000	0.000	0.000	0.000
62	C	64	SER	0	-0.036	-0.019	24.059	0.000	0.000	0.000	0.000	0.000	0.000
63	C	65	SER	0	-0.071	-0.056	22.561	0.016	0.016	0.000	0.000	0.000	0.000
64	C	66	TYR	0	-0.021	-0.008	18.909	-0.024	-0.024	0.000	0.000	0.000	0.000
65	C	67	LYS	1	0.832	0.909	21.442	0.479	0.479	0.000	0.000	0.000	0.000
66	C	68	HIS	0	0.087	0.066	17.917	-0.026	-0.026	0.000	0.000	0.000	0.000
67	C	69	ASN	0	0.796	0.849	17.023	0.411	0.411	0.000	0.000	0.000	0.000
68	C	70	GLY	0	0.019	0.043	19.057	0.026	0.026	0.000	0.000	0.000	0.000
69	C	71	THR	0	-0.063	-0.035	12.848	0.009	0.009	0.000	0.000	0.000	0.000
70	C	72	GLU	-1	-0.798	-0.899	13.930	-0.455	-0.455	0.000	0.000	0.000	0.000
71	C	73	LEU	0	-0.031	-0.009	7.920	-0.009	-0.009	0.000	0.000	0.000	0.000
72	C	74	THR	0	-0.044	-0.031	7.760	0.160	0.160	0.000	0.000	0.000	0.000
73	C	75	LEU	0	-0.011	0.005	4.471	-0.610	-0.368	-0.001	-0.013	-0.228	0.000
74	C	76	ARG	1	0.936	0.959	3.464	1.106	1.858	0.006	-0.184	-0.575	0.000
75	C	77	TYR	0	0.063	0.021	2.013	-25.841	-16.960	12.777	-6.725	-14.933	-0.034
76	C	78	SER	0	0.010	-0.008	1.949	-12.665	-11.887	7.950	-2.231	-6.496	0.022
77	C	79	THR	0	0.007	0.006	3.145	-5.754	-3.552	0.155	-0.718	-1.639	0.002
78	C	80	GLY	0	0.035	0.016	5.004	-0.690	-0.690	0.000	0.000	0.000	0.000
79	C	81	THR	0	-0.071	-0.044	5.775	-0.086	-0.086	0.000	0.000	0.000	0.000
80	C	82	VAL	0	0.028	0.035	6.037	0.188	0.188	0.000	0.000	0.000	0.000
81	C	83	SER	0	-0.058	-0.055	8.542	-0.383	-0.383	0.000	0.000	0.000	0.000
82	C	84	GLY	0	0.083	0.040	11.554	0.081	0.081	0.000	0.000	0.000	0.000
83	C	85	PHE	0	-0.025	0.002	13.434	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	86	LEU	0	-0.038	-0.007	10.489	-0.064	-0.064	0.000	0.000	0.000	0.000
85	C	87	SER	0	-0.011	-0.021	14.158	0.103	0.103	0.000	0.000	0.000	0.000
86	C	88	GLN	0	-0.011	-0.016	16.045	-0.071	-0.071	0.000	0.000	0.000	0.000
87	C	89	ASP	-1	-0.679	-0.793	18.433	-0.395	-0.395	0.000	0.000	0.000	0.000
88	C	90	ILE	0	-0.038	-0.015	19.033	-0.078	-0.078	0.000	0.000	0.000	0.000
89	C	91	ILE	0	0.014	-0.001	13.304	0.001	0.001	0.000	0.000	0.000	0.000
90	C	92	THR	0	-0.028	-0.009	17.017	0.009	0.009	0.000	0.000	0.000	0.000
91	C	93	VAL	0	0.043	0.005	13.244	-0.025	-0.025	0.000	0.000	0.000	0.000
92	C	94	GLY	0	0.053	0.030	15.691	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	95	GLY	0	-0.010	0.013	16.790	0.028	0.028	0.000	0.000	0.000	0.000
94	C	96	ILE	0	-0.004	0.006	18.787	0.059	0.059	0.000	0.000	0.000	0.000
95	C	97	THR	0	0.008	0.002	19.257	-0.011	-0.011	0.000	0.000	0.000	0.000
96	C	98	VAL	0	-0.029	-0.011	16.586	0.027	0.027	0.000	0.000	0.000	0.000
97	C	99	THR	0	-0.003	0.008	18.880	0.027	0.027	0.000	0.000	0.000	0.000
98	C	100	GLN	0	-0.006	-0.006	12.773	-0.049	-0.049	0.000	0.000	0.000	0.000
99	C	101	MET	0	-0.044	-0.024	14.332	0.125	0.125	0.000	0.000	0.000	0.000
100	C	102	PHE	0	-0.014	-0.008	11.920	-0.225	-0.225	0.000	0.000	0.000	0.000
101	C	103	GLY	0	0.003	-0.004	10.976	0.153	0.153	0.000	0.000	0.000	0.000
102	C	104	GLU	-1	-0.726	-0.811	11.213	-0.375	-0.375	0.000	0.000	0.000	0.000
103	C	105	VAL	0	-0.046	-0.014	8.151	0.011	0.011	0.000	0.000	0.000	0.000
104	C	106	THR	0	0.046	0.004	11.496	0.074	0.074	0.000	0.000	0.000	0.000
105	C	107	GLU	-1	-0.875	-0.896	12.363	0.021	0.021	0.000	0.000	0.000	0.000
106	C	108	MET	0	0.033	0.017	7.257	-0.091	-0.091	0.000	0.000	0.000	0.000
107	C	109	PRO	0	-0.004	-0.007	8.470	0.018	0.018	0.000	0.000	0.000	0.000
108	C	110	ALA	0	0.029	0.013	7.894	0.029	0.029	0.000	0.000	0.000	0.000
109	C	111	LEU	0	-0.012	0.018	6.594	-0.025	-0.025	0.000	0.000	0.000	0.000
110	C	112	PRO	0	0.038	0.000	2.488	-1.103	0.064	0.390	-0.368	-1.189	0.001
111	C	113	PHE	0	0.028	-0.004	3.408	-2.455	-0.954	0.047	-0.354	-1.193	-0.001
112	C	114	MET	0	-0.038	-0.004	4.909	-0.082	-0.007	-0.001	-0.005	-0.069	0.000
113	C	115	LEU	0	-0.037	-0.010	2.591	-0.423	0.249	0.585	-0.294	-0.962	0.000
114	C	116	ALA	0	-0.017	0.009	2.300	-2.603	-0.943	2.291	-1.529	-2.421	-0.018
115	C	117	GLU	-1	-0.836	-0.880	3.147	1.896	1.261	0.152	0.835	-0.351	0.000
116	C	118	PHE	0	-0.063	-0.033	2.606	-9.712	-3.740	2.941	-2.121	-6.792	0.009
117	C	119	ASP	-1	-0.798	-0.905	6.353	0.222	0.222	0.000	0.000	0.000	0.000
118	C	120	GLY	0	0.011	-0.009	5.783	0.106	0.106	0.000	0.000	0.000	0.000
119	C	121	VAL	0	-0.064	-0.011	2.170	-0.227	-0.925	4.219	-0.535	-2.986	0.001
120	C	122	VAL	0	0.000	-0.013	4.518	0.414	0.541	-0.001	-0.017	-0.109	0.000
121	C	123	GLY	0	0.015	0.012	5.814	-1.038	-1.038	0.000	0.000	0.000	0.000
122	C	124	MET	0	-0.058	-0.035	6.597	1.533	1.533	0.000	0.000	0.000	0.000
123	C	125	GLY	0	0.016	0.027	6.513	0.421	0.421	0.000	0.000	0.000	0.000
124	C	126	PHE	0	0.003	0.006	7.080	0.382	0.382	0.000	0.000	0.000	0.000
125	C	127	ILE	0	0.037	0.018	7.054	-0.034	-0.034	0.000	0.000	0.000	0.000
126	C	128	GLU	-1	-0.858	-0.943	7.890	-0.244	-0.244	0.000	0.000	0.000	0.000
127	C	129	GLN	0	-0.049	-0.005	2.087	-5.942	-7.291	7.722	-2.065	-4.308	0.022
128	C	130	ALA	0	-0.002	0.030	3.190	-2.386	-1.340	0.149	-0.481	-0.714	-0.004
129	C	131	ILE	0	-0.005	-0.007	2.306	0.131	0.502	1.075	-0.247	-1.199	0.001
130	C	132	GLY	0	0.022	-0.001	5.770	-0.021	-0.021	0.000	0.000	0.000	0.000
131	C	133	ARG	1	0.872	0.936	8.399	0.376	0.376	0.000	0.000	0.000	0.000
132	C	134	VAL	0	-0.001	0.005	9.350	0.095	0.095	0.000	0.000	0.000	0.000
133	C	135	THR	0	0.030	0.008	9.977	-0.130	-0.130	0.000	0.000	0.000	0.000
134	C	136	PRO	0	0.057	0.038	8.500	-0.035	-0.035	0.000	0.000	0.000	0.000
135	C	137	ILE	0	0.047	0.022	10.712	0.204	0.204	0.000	0.000	0.000	0.000
136	C	138	PHE	0	0.004	0.002	12.643	0.189	0.189	0.000	0.000	0.000	0.000
137	C	139	ASP	-1	-0.772	-0.868	12.112	-1.234	-1.234	0.000	0.000	0.000	0.000
138	C	140	ASN	0	-0.012	-0.006	14.809	0.276	0.276	0.000	0.000	0.000	0.000
139	C	141	ILE	0	-0.017	-0.002	15.920	0.127	0.127	0.000	0.000	0.000	0.000
140	C	142	ILE	0	-0.048	-0.019	17.977	0.115	0.115	0.000	0.000	0.000	0.000
141	C	143	SER	0	-0.060	-0.043	18.294	0.122	0.122	0.000	0.000	0.000	0.000
142	C	144	GLN	0	-0.052	-0.038	20.779	0.051	0.051	0.000	0.000	0.000	0.000
143	C	145	GLY	0	0.015	0.018	22.625	0.046	0.046	0.000	0.000	0.000	0.000
144	C	146	VAL	0	-0.068	-0.025	21.926	0.023	0.023	0.000	0.000	0.000	0.000
145	C	147	LEU	0	-0.013	-0.019	18.652	-0.047	-0.047	0.000	0.000	0.000	0.000
146	C	148	LYS	1	0.873	0.944	23.240	0.681	0.681	0.000	0.000	0.000	0.000
147	C	149	GLU	-1	-0.835	-0.909	22.536	-0.646	-0.646	0.000	0.000	0.000	0.000
148	C	150	ASP	-1	-0.776	-0.889	17.041	-1.222	-1.222	0.000	0.000	0.000	0.000
149	C	151	VAL	0	-0.008	-0.013	17.881	-0.020	-0.020	0.000	0.000	0.000	0.000
150	C	152	PHE	0	-0.013	-0.006	10.884	0.092	0.092	0.000	0.000	0.000	0.000
151	C	153	SER	0	0.029	-0.004	12.912	-0.036	-0.036	0.000	0.000	0.000	0.000
152	C	154	PHE	0	-0.026	-0.019	5.770	-0.043	-0.043	0.000	0.000	0.000	0.000
153	C	155	TYR	0	-0.023	-0.027	9.360	0.070	0.070	0.000	0.000	0.000	0.000
154	C	156	TYR	0	-0.027	-0.041	2.447	0.244	1.589	0.409	-0.610	-1.144	-0.002
155	C	157	ASN	0	0.055	0.049	8.034	-0.013	-0.013	0.000	0.000	0.000	0.000
156	C	158	ARG	1	0.838	0.887	8.680	0.646	0.646	0.000	0.000	0.000	0.000
157	C	159	ASP	-1	-0.827	-0.885	10.186	0.189	0.189	0.000	0.000	0.000	0.000
158	C	160	SER	0	-0.006	0.008	10.858	0.346	0.346	0.000	0.000	0.000	0.000
159	C	161	GLU	-1	-0.924	-0.965	12.599	0.447	0.447	0.000	0.000	0.000	0.000
160	C	162	ASN	0	-0.112	-0.065	14.502	-0.158	-0.158	0.000	0.000	0.000	0.000
161	C	163	SER	0	0.005	-0.005	15.402	0.041	0.041	0.000	0.000	0.000	0.000
162	C	164	GLN	0	-0.064	-0.022	17.958	-0.007	-0.007	0.000	0.000	0.000	0.000
163	C	165	SER	0	-0.030	-0.037	14.863	-0.051	-0.051	0.000	0.000	0.000	0.000
164	C	166	LEU	0	-0.002	0.010	12.795	0.055	0.055	0.000	0.000	0.000	0.000
165	C	167	GLY	0	0.084	0.045	10.440	-0.048	-0.048	0.000	0.000	0.000	0.000
166	C	168	GLY	0	0.050	0.000	8.460	-0.055	-0.055	0.000	0.000	0.000	0.000
167	C	169	GLN	0	-0.063	-0.042	9.546	0.083	0.083	0.000	0.000	0.000	0.000
168	C	170	ILE	0	0.008	0.027	7.971	-0.303	-0.303	0.000	0.000	0.000	0.000
169	C	171	VAL	0	-0.031	-0.023	11.317	0.315	0.315	0.000	0.000	0.000	0.000
170	C	172	LEU	0	0.020	0.008	13.499	-0.111	-0.111	0.000	0.000	0.000	0.000
171	C	173	GLY	0	0.018	-0.003	16.360	0.174	0.174	0.000	0.000	0.000	0.000
172	C	174	GLY	0	-0.026	-0.022	17.900	0.142	0.142	0.000	0.000	0.000	0.000
173	C	175	SER	0	-0.012	0.001	16.752	-0.136	-0.136	0.000	0.000	0.000	0.000
174	C	176	ASP	-1	-0.777	-0.869	16.661	-0.669	-0.669	0.000	0.000	0.000	0.000
175	C	177	PRO	0	0.016	0.015	17.737	-0.028	-0.028	0.000	0.000	0.000	0.000
176	C	178	GLN	0	-0.075	-0.041	18.945	0.113	0.113	0.000	0.000	0.000	0.000
177	C	179	HIS	0	-0.066	-0.036	14.584	0.096	0.096	0.000	0.000	0.000	0.000
178	C	180	TYR	0	0.009	-0.001	15.520	-0.079	-0.079	0.000	0.000	0.000	0.000
179	C	181	GLU	-1	-0.865	-0.912	17.728	-0.421	-0.421	0.000	0.000	0.000	0.000
180	C	182	GLY	0	0.004	0.000	20.355	-0.046	-0.046	0.000	0.000	0.000	0.000
181	C	183	ASN	0	-0.034	-0.020	22.587	-0.018	-0.018	0.000	0.000	0.000	0.000
182	C	184	PHE	0	0.015	0.010	16.124	-0.023	-0.023	0.000	0.000	0.000	0.000
183	C	185	HIS	0	-0.061	-0.020	20.009	0.173	0.173	0.000	0.000	0.000	0.000
184	C	186	TYR	0	-0.046	-0.052	18.478	-0.051	-0.051	0.000	0.000	0.000	0.000
185	C	187	ILE	0	-0.041	-0.020	14.610	0.140	0.140	0.000	0.000	0.000	0.000
186	C	188	ASN	0	-0.048	-0.021	15.803	-0.103	-0.103	0.000	0.000	0.000	0.000
187	C	189	LEU	0	-0.014	-0.001	10.555	-0.048	-0.048	0.000	0.000	0.000	0.000
188	C	190	ILE	0	-0.059	-0.029	10.513	0.094	0.094	0.000	0.000	0.000	0.000
189	C	191	LYS	1	0.786	0.888	4.778	-7.728	-7.601	-0.001	-0.002	-0.124	0.000
190	C	192	THR	0	0.053	0.026	9.685	-0.237	-0.237	0.000	0.000	0.000	0.000
191	C	193	GLY	0	-0.019	-0.018	6.227	0.806	0.806	0.000	0.000	0.000	0.000
192	C	194	VAL	0	0.002	-0.019	2.643	-1.584	-0.555	0.253	-0.237	-1.044	-0.001
193	C	195	TRP	0	0.044	0.016	5.979	0.985	0.985	0.000	0.000	0.000	0.000
194	C	196	GLN	0	-0.055	-0.035	5.819	0.004	0.004	0.000	0.000	0.000	0.000
195	C	197	ILE	0	0.034	0.009	8.073	0.189	0.189	0.000	0.000	0.000	0.000
196	C	198	GLN	0	-0.043	-0.036	10.969	0.178	0.178	0.000	0.000	0.000	0.000
197	C	199	MET	0	-0.041	-0.010	11.465	-0.240	-0.240	0.000	0.000	0.000	0.000
198	C	200	LYS	1	0.851	0.915	14.258	0.488	0.488	0.000	0.000	0.000	0.000
199	C	201	GLY	0	0.036	0.026	16.683	0.066	0.066	0.000	0.000	0.000	0.000
200	C	202	VAL	0	-0.006	-0.006	14.601	-0.107	-0.107	0.000	0.000	0.000	0.000
201	C	203	SER	0	-0.041	-0.039	17.926	0.087	0.087	0.000	0.000	0.000	0.000
202	C	204	VAL	0	0.039	0.014	20.571	-0.054	-0.054	0.000	0.000	0.000	0.000
203	C	205	GLY	0	0.004	0.011	22.952	0.042	0.042	0.000	0.000	0.000	0.000
204	C	206	SER	0	-0.050	-0.034	25.500	-0.018	-0.018	0.000	0.000	0.000	0.000
205	C	207	SER	0	-0.006	-0.002	25.940	0.010	0.010	0.000	0.000	0.000	0.000
206	C	208	THR	0	-0.027	-0.027	20.885	-0.022	-0.022	0.000	0.000	0.000	0.000
207	C	209	LEU	0	-0.021	-0.003	21.186	0.036	0.036	0.000	0.000	0.000	0.000
208	C	210	LEU	0	-0.028	-0.014	15.317	0.050	0.050	0.000	0.000	0.000	0.000
209	C	215	CYS	0	-0.076	0.004	11.771	-0.058	-0.058	0.000	0.000	0.000	0.000
210	C	212	GLU	-1	-0.765	-0.886	16.057	0.023	0.023	0.000	0.000	0.000	0.000
211	C	213	ASP	-1	-0.918	-0.959	14.953	0.247	0.247	0.000	0.000	0.000	0.000
212	C	214	GLY	0	-0.016	0.006	16.660	0.034	0.034	0.000	0.000	0.000	0.000
213	C	216	LEU	0	0.025	0.001	8.776	-0.127	-0.127	0.000	0.000	0.000	0.000
214	C	217	ALA	0	0.042	0.013	7.739	-0.011	-0.011	0.000	0.000	0.000	0.000
215	C	218	LEU	0	-0.012	-0.009	2.433	-0.952	-0.084	1.295	-0.290	-1.873	0.001
216	C	219	VAL	0	0.002	0.009	5.712	-0.863	-0.863	0.000	0.000	0.000	0.000
217	C	220	ASP	-1	-0.774	-0.881	1.738	-38.231	-45.677	21.778	-7.275	-7.058	-0.078
218	C	221	THR	0	0.003	-0.015	4.640	-1.180	-0.773	-0.001	-0.044	-0.362	0.000
219	C	222	GLY	0	0.014	0.022	2.029	-2.277	-1.918	5.899	-2.564	-3.695	-0.012
220	C	223	ALA	0	0.009	0.011	2.384	-6.760	-3.704	6.707	-1.923	-7.839	-0.053
221	C	224	SER	0	-0.034	-0.036	2.135	-2.676	-0.039	2.368	-1.576	-3.430	-0.008
222	C	225	TYR	0	-0.039	-0.023	3.833	0.821	1.091	0.011	0.029	-0.310	0.000
223	C	226	ILE	0	-0.008	0.017	7.014	-1.237	-1.237	0.000	0.000	0.000	0.000
224	C	227	SER	0	-0.008	-0.016	5.392	0.341	0.341	0.000	0.000	0.000	0.000
225	C	228	GLY	0	0.063	0.028	8.078	-0.170	-0.170	0.000	0.000	0.000	0.000
226	C	229	SER	0	0.060	0.043	8.997	0.075	0.075	0.000	0.000	0.000	0.000
227	C	230	THR	0	0.009	-0.031	10.438	-0.179	-0.179	0.000	0.000	0.000	0.000
228	C	231	SER	0	-0.018	-0.031	13.226	-0.079	-0.079	0.000	0.000	0.000	0.000
229	C	232	SER	0	-0.077	-0.038	12.834	-0.067	-0.067	0.000	0.000	0.000	0.000
230	C	233	ILE	0	-0.025	-0.004	11.520	-0.109	-0.109	0.000	0.000	0.000	0.000
231	C	234	GLU	-1	-0.881	-0.931	14.643	0.388	0.388	0.000	0.000	0.000	0.000
232	C	235	LYS	1	0.814	0.907	17.959	-0.101	-0.101	0.000	0.000	0.000	0.000
233	C	236	LEU	0	0.012	0.000	15.192	-0.035	-0.035	0.000	0.000	0.000	0.000
234	C	237	MET	0	-0.028	-0.013	15.877	-0.011	-0.011	0.000	0.000	0.000	0.000
235	C	238	GLU	-1	-0.926	-0.955	19.872	0.145	0.145	0.000	0.000	0.000	0.000
236	C	239	ALA	0	-0.055	-0.024	21.283	-0.011	-0.011	0.000	0.000	0.000	0.000
237	C	240	LEU	0	-0.018	-0.007	18.622	-0.032	-0.032	0.000	0.000	0.000	0.000
238	C	241	GLY	0	-0.017	0.009	22.979	0.010	0.010	0.000	0.000	0.000	0.000
239	C	242	ALA	0	-0.034	-0.013	20.347	0.019	0.019	0.000	0.000	0.000	0.000
240	C	243	LYS	1	0.784	0.867	21.157	-0.131	-0.131	0.000	0.000	0.000	0.000
241	C	244	LYS	1	0.824	0.900	14.922	-0.633	-0.633	0.000	0.000	0.000	0.000
242	C	245	ARG	1	0.765	0.885	14.136	-0.686	-0.686	0.000	0.000	0.000	0.000
243	C	246	LEU	0	0.006	0.000	14.417	-0.011	-0.011	0.000	0.000	0.000	0.000
244	C	247	PHE	0	0.024	0.009	10.395	-0.006	-0.006	0.000	0.000	0.000	0.000
245	C	248	ASP	-1	-0.736	-0.836	11.269	0.802	0.802	0.000	0.000	0.000	0.000
246	C	249	TYR	0	0.054	0.015	12.973	-0.060	-0.060	0.000	0.000	0.000	0.000
247	C	250	VAL	0	-0.034	-0.014	15.412	0.029	0.029	0.000	0.000	0.000	0.000
248	C	251	VAL	0	0.065	0.042	18.083	-0.043	-0.043	0.000	0.000	0.000	0.000
249	C	252	LYS	1	0.829	0.892	21.004	-0.111	-0.111	0.000	0.000	0.000	0.000
250	C	290	CYS	0	-0.056	-0.013	17.856	0.035	0.035	0.000	0.000	0.000	0.000
251	C	254	ASN	0	0.011	0.001	22.809	-0.006	-0.006	0.000	0.000	0.000	0.000
252	C	255	GLU	-1	-0.797	-0.864	23.892	0.123	0.123	0.000	0.000	0.000	0.000
253	C	256	GLY	0	0.029	0.025	20.419	-0.027	-0.027	0.000	0.000	0.000	0.000
254	C	257	PRO	0	0.065	0.016	20.299	-0.035	-0.035	0.000	0.000	0.000	0.000
255	C	258	THR	0	-0.060	-0.032	21.746	-0.033	-0.033	0.000	0.000	0.000	0.000
256	C	259	LEU	0	-0.049	-0.001	19.223	0.002	0.002	0.000	0.000	0.000	0.000
257	C	260	PRO	0	0.019	0.015	21.389	-0.028	-0.028	0.000	0.000	0.000	0.000
258	C	261	ASP	-1	-0.812	-0.925	19.876	-0.376	-0.376	0.000	0.000	0.000	0.000
259	C	262	ILE	0	-0.025	-0.002	16.635	0.042	0.042	0.000	0.000	0.000	0.000
260	C	263	SER	0	-0.057	-0.001	18.052	-0.105	-0.105	0.000	0.000	0.000	0.000
261	C	264	PHE	0	0.059	0.032	13.253	0.018	0.018	0.000	0.000	0.000	0.000
262	C	265	HIS	0	-0.003	-0.023	16.755	-0.011	-0.011	0.000	0.000	0.000	0.000
263	C	266	LEU	0	0.040	0.028	12.289	0.066	0.066	0.000	0.000	0.000	0.000
264	C	267	GLY	0	0.054	0.011	16.315	-0.010	-0.010	0.000	0.000	0.000	0.000
265	C	268	GLY	0	-0.005	0.005	18.672	0.088	0.088	0.000	0.000	0.000	0.000
266	C	269	LYS	1	0.835	0.908	20.217	0.567	0.567	0.000	0.000	0.000	0.000
267	C	270	GLU	-1	-0.756	-0.849	19.664	-0.504	-0.504	0.000	0.000	0.000	0.000
268	C	271	TYR	0	-0.053	-0.024	16.432	-0.006	-0.006	0.000	0.000	0.000	0.000
269	C	272	THR	0	0.005	-0.009	17.289	-0.058	-0.058	0.000	0.000	0.000	0.000
270	C	273	LEU	0	-0.055	-0.013	12.505	-0.048	-0.048	0.000	0.000	0.000	0.000
271	C	274	THR	0	0.044	0.000	16.379	0.090	0.090	0.000	0.000	0.000	0.000
272	C	275	SER	0	0.011	-0.007	16.173	-0.057	-0.057	0.000	0.000	0.000	0.000
273	C	276	ALA	0	0.004	-0.005	15.926	0.026	0.026	0.000	0.000	0.000	0.000
274	C	277	ASP	-1	-0.746	-0.835	12.829	-0.653	-0.653	0.000	0.000	0.000	0.000
275	C	278	TYR	0	-0.027	-0.035	11.230	-0.105	-0.105	0.000	0.000	0.000	0.000
276	C	279	VAL	0	-0.033	-0.002	12.727	0.096	0.096	0.000	0.000	0.000	0.000
277	C	280	PHE	0	0.045	0.030	7.868	-0.042	-0.042	0.000	0.000	0.000	0.000
278	C	281	GLN	0	0.009	-0.007	14.015	0.001	0.001	0.000	0.000	0.000	0.000
279	C	282	GLU	-1	-0.749	-0.863	15.257	0.628	0.628	0.000	0.000	0.000	0.000
280	C	283	SER	0	-0.024	-0.032	18.083	-0.004	-0.004	0.000	0.000	0.000	0.000
281	C	284	TYR	0	0.088	0.048	21.544	-0.021	-0.021	0.000	0.000	0.000	0.000
282	C	285	SER	0	-0.005	0.006	24.557	-0.024	-0.024	0.000	0.000	0.000	0.000
283	C	286	SER	0	0.018	0.002	25.810	0.010	0.010	0.000	0.000	0.000	0.000
284	C	287	LYS	1	0.902	0.937	27.122	-0.172	-0.172	0.000	0.000	0.000	0.000
285	C	288	LYS	1	0.858	0.924	17.653	-0.467	-0.467	0.000	0.000	0.000	0.000
286	C	289	LEU	0	0.014	0.013	19.960	-0.031	-0.031	0.000	0.000	0.000	0.000
287	C	291	THR	0	0.017	-0.022	12.059	-0.080	-0.080	0.000	0.000	0.000	0.000
288	C	292	LEU	0	0.020	0.020	14.193	-0.069	-0.069	0.000	0.000	0.000	0.000
289	C	293	ALA	0	0.003	0.007	8.929	0.108	0.108	0.000	0.000	0.000	0.000
290	C	294	ILE	0	0.002	0.004	10.084	-0.500	-0.500	0.000	0.000	0.000	0.000
291	C	295	HIS	0	-0.009	-0.011	9.879	0.377	0.377	0.000	0.000	0.000	0.000
292	C	296	ALA	0	0.004	0.005	10.296	-0.215	-0.215	0.000	0.000	0.000	0.000
293	C	297	MET	0	-0.011	-0.007	4.314	-0.316	0.221	0.013	-0.105	-0.445	0.000
294	C	298	ASP	-1	-0.817	-0.879	7.224	0.985	0.985	0.000	0.000	0.000	0.000
295	C	299	ILE	0	-0.016	0.002	2.267	-0.448	0.148	2.383	-0.418	-2.561	-0.002
296	C	300	PRO	0	0.021	0.015	4.405	-0.806	-0.557	-0.001	-0.012	-0.236	0.000
297	C	301	PRO	0	0.016	0.020	5.641	1.406	1.406	0.000	0.000	0.000	0.000
298	C	302	PRO	0	-0.018	-0.008	4.808	-0.437	-0.437	0.000	0.000	0.000	0.000
299	C	303	THR	0	0.014	-0.010	2.375	-7.129	-5.209	2.352	-1.386	-2.886	0.017
300	C	304	GLY	0	0.032	0.036	4.813	-1.333	-1.222	-0.001	-0.008	-0.102	0.000
301	C	305	PRO	0	-0.012	-0.018	6.359	-0.061	-0.061	0.000	0.000	0.000	0.000
302	C	306	THR	0	-0.032	-0.016	4.211	-0.162	0.001	0.000	-0.020	-0.143	0.000
303	C	307	TRP	0	0.032	0.008	6.526	0.008	0.008	0.000	0.000	0.000	0.000
304	C	308	ALA	0	-0.020	0.001	3.871	-0.096	0.077	0.002	-0.032	-0.143	0.000
305	C	309	LEU	0	-0.019	-0.020	5.902	0.556	0.556	0.000	0.000	0.000	0.000
306	C	310	GLY	0	0.079	0.046	5.271	-0.473	-0.473	0.000	0.000	0.000	0.000
307	C	311	ALA	0	0.002	-0.012	2.383	1.248	1.532	0.669	-0.280	-0.673	-0.001
308	C	312	THR	0	-0.066	-0.047	4.526	0.880	0.914	0.000	-0.019	-0.015	0.000
309	C	313	PHE	0	-0.007	-0.004	7.886	0.458	0.458	0.000	0.000	0.000	0.000
310	C	314	ILE	0	-0.020	-0.012	5.732	0.319	0.319	0.000	0.000	0.000	0.000
311	C	315	ARG	1	0.881	0.962	5.855	0.809	0.809	0.000	0.000	0.000	0.000
312	C	316	LYS	1	0.776	0.889	9.180	0.903	0.903	0.000	0.000	0.000	0.000
313	C	317	PHE	0	-0.034	-0.011	11.598	0.245	0.245	0.000	0.000	0.000	0.000
314	C	318	TYR	0	0.076	0.041	11.502	-0.400	-0.400	0.000	0.000	0.000	0.000
315	C	319	THR	0	-0.024	-0.022	10.475	-0.024	-0.024	0.000	0.000	0.000	0.000
316	C	320	GLU	-1	-0.811	-0.863	12.407	-1.200	-1.200	0.000	0.000	0.000	0.000
317	C	321	PHE	0	0.005	-0.010	9.422	-0.037	-0.037	0.000	0.000	0.000	0.000
318	C	322	ASP	-1	-0.731	-0.851	15.202	-0.822	-0.822	0.000	0.000	0.000	0.000
319	C	323	ARG	1	0.757	0.852	11.254	1.745	1.745	0.000	0.000	0.000	0.000
320	C	324	ARG	1	0.890	0.930	16.265	0.865	0.865	0.000	0.000	0.000	0.000
321	C	325	ASN	0	-0.123	-0.077	19.627	0.160	0.160	0.000	0.000	0.000	0.000
322	C	326	ASN	0	-0.049	-0.019	15.993	0.101	0.101	0.000	0.000	0.000	0.000
323	C	327	ARG	1	0.822	0.915	15.802	0.950	0.950	0.000	0.000	0.000	0.000
324	C	328	ILE	0	0.041	0.027	10.296	-0.163	-0.163	0.000	0.000	0.000	0.000
325	C	329	GLY	0	-0.015	-0.018	14.830	0.261	0.261	0.000	0.000	0.000	0.000
326	C	330	PHE	0	0.000	-0.004	11.825	-0.176	-0.176	0.000	0.000	0.000	0.000
327	C	331	ALA	0	0.013	0.013	15.878	0.184	0.184	0.000	0.000	0.000	0.000
328	C	332	LEU	0	-0.028	-0.010	15.852	-0.126	-0.126	0.000	0.000	0.000	0.000
329	C	333	ALA	0	0.006	-0.014	12.760	0.038	0.038	0.000	0.000	0.000	0.000
330	C	334	ARG	0	-0.085	-0.021	14.713	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(C:1328:C41 )