FMO DATABASE

FMODB ID: P7M1K

Calculation Name: 2V0Z-O-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: aliskiren

ligand 3-letter code: C41

PDB ID: 2V0Z

Chain ID: O

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	C41=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5272096.461725
FMO2-HF: Nuclear repulsion	5141024.956561
FMO2-HF: Total energy	-131071.505163
FMO2-MP2: Total energy	-131451.329519

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.
-429.809	-392.040	148.023	-61.065	-124.737	0.417

Interactive mode: IFIE and PIEDA for fragment #331(O:1327:C41)

Summations of interaction energy for fragment #331(O:1327: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.
-429.809	-392.04	148.023	-61.065	-124.737	-0.417

Interaction energy analysis for fragmet #331(O:1327:C41)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.585 / q_NPA : 0.789

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	O	2	SER	1	0.785	0.893	18.110	15.612	15.612	0.000	0.000	0.000	0.000
2	O	3	SER	0	0.049	0.025	15.211	-0.497	-0.497	0.000	0.000	0.000	0.000
3	O	4	VAL	0	0.009	0.015	11.426	0.645	0.645	0.000	0.000	0.000	0.000
4	O	5	ILE	0	0.024	0.013	11.990	-0.786	-0.786	0.000	0.000	0.000	0.000
5	O	6	LEU	0	-0.073	-0.033	6.230	-0.680	-0.680	0.000	0.000	0.000	0.000
6	O	7	THR	0	-0.013	-0.003	8.795	1.560	1.560	0.000	0.000	0.000	0.000
7	O	8	ASN	0	-0.018	-0.004	6.744	-1.988	-1.988	0.000	0.000	0.000	0.000
8	O	9	TYR	0	0.042	0.013	5.697	1.393	1.393	0.000	0.000	0.000	0.000
9	O	10	MET	0	-0.033	-0.035	6.781	-0.658	-0.658	0.000	0.000	0.000	0.000
10	O	11	ASP	-1	-0.815	-0.888	6.265	-18.838	-18.838	0.000	0.000	0.000	0.000
11	O	12	THR	0	-0.108	-0.063	4.493	-2.538	-2.058	0.000	-0.169	-0.311	0.000
12	O	13	GLN	0	0.021	0.009	2.155	-13.113	-10.254	11.465	-5.328	-8.996	-0.005
13	O	14	TYR	0	0.032	0.019	2.032	-4.087	-7.257	7.224	0.713	-4.767	0.018
14	O	15	TYR	0	-0.034	-0.037	3.224	-6.559	-5.232	0.066	-0.504	-0.889	-0.003
15	O	16	GLY	0	0.043	0.022	5.763	2.291	2.291	0.000	0.000	0.000	0.000
16	O	17	GLU	-1	-0.885	-0.936	9.275	-17.949	-17.949	0.000	0.000	0.000	0.000
17	O	18	ILE	0	-0.033	-0.009	10.412	-0.143	-0.143	0.000	0.000	0.000	0.000
18	O	19	GLY	0	-0.013	-0.005	13.391	0.417	0.417	0.000	0.000	0.000	0.000
19	O	20	ILE	0	-0.022	-0.023	12.511	-0.358	-0.358	0.000	0.000	0.000	0.000
20	O	21	GLY	0	0.050	0.026	16.886	0.332	0.332	0.000	0.000	0.000	0.000
21	O	22	THR	0	-0.070	-0.010	20.478	0.077	0.077	0.000	0.000	0.000	0.000
22	O	23	PRO	0	0.016	-0.027	24.011	0.366	0.366	0.000	0.000	0.000	0.000
23	O	24	PRO	0	-0.014	-0.010	19.592	-0.246	-0.246	0.000	0.000	0.000	0.000
24	O	25	GLN	0	0.029	0.024	17.747	-0.138	-0.138	0.000	0.000	0.000	0.000
25	O	26	THR	0	-0.006	-0.015	15.635	-0.564	-0.564	0.000	0.000	0.000	0.000
26	O	27	PHE	0	-0.018	0.000	10.780	0.109	0.109	0.000	0.000	0.000	0.000
27	O	28	LYS	1	0.841	0.924	8.723	17.666	17.666	0.000	0.000	0.000	0.000
28	O	29	VAL	0	-0.010	-0.018	6.251	-1.063	-1.063	0.000	0.000	0.000	0.000
29	O	30	VAL	0	0.059	0.032	2.245	-0.830	-1.135	6.548	-1.303	-4.940	-0.003
30	O	31	PHE	0	-0.007	-0.003	4.371	-1.028	-0.714	0.000	-0.032	-0.281	0.000
31	O	32	ASP	-1	-0.677	-0.806	1.672	-140.186	-143.012	24.343	-11.171	-10.347	-0.123
32	O	33	THR	0	-0.012	-0.012	4.361	0.771	1.095	0.000	-0.037	-0.287	0.000
33	O	34	GLY	0	0.015	0.018	2.386	6.126	6.671	3.639	-1.931	-2.253	0.010
34	O	35	SER	0	-0.064	-0.055	1.831	-9.369	-8.990	15.350	-5.509	-10.221	-0.057
35	O	36	SER	0	0.022	-0.008	3.142	1.983	1.653	0.031	0.999	-0.700	-0.001
36	O	37	ASN	0	-0.008	-0.001	5.097	1.726	1.894	-0.001	-0.002	-0.165	0.000
37	O	38	VAL	0	0.032	0.021	6.935	-3.111	-3.111	0.000	0.000	0.000	0.000
38	O	39	TRP	0	-0.055	-0.035	3.587	2.753	3.237	0.005	-0.067	-0.423	0.000
39	O	40	VAL	0	0.042	0.029	7.867	-1.777	-1.777	0.000	0.000	0.000	0.000
40	O	41	PRO	0	0.055	0.018	8.787	0.457	0.457	0.000	0.000	0.000	0.000
41	O	42	SER	0	-0.041	-0.023	11.110	0.986	0.986	0.000	0.000	0.000	0.000
42	O	43	SER	0	-0.009	-0.039	14.676	-0.036	-0.036	0.000	0.000	0.000	0.000
43	O	44	LYS	1	0.859	0.938	17.897	13.400	13.400	0.000	0.000	0.000	0.000
44	O	52	CYS	0	-0.039	-0.003	10.388	-0.431	-0.431	0.000	0.000	0.000	0.000
45	O	46	SER	0	0.023	0.014	16.574	0.282	0.282	0.000	0.000	0.000	0.000
46	O	47	ARG	1	0.986	0.978	17.024	11.253	11.253	0.000	0.000	0.000	0.000
47	O	48	LEU	0	-0.024	-0.016	17.370	0.076	0.076	0.000	0.000	0.000	0.000
48	O	49	TYR	0	-0.046	-0.039	13.094	-0.401	-0.401	0.000	0.000	0.000	0.000
49	O	50	THR	0	-0.006	-0.022	11.533	-0.592	-0.592	0.000	0.000	0.000	0.000
50	O	51	ALA	0	0.086	0.040	8.492	0.364	0.364	0.000	0.000	0.000	0.000
51	O	53	VAL	0	-0.089	-0.034	13.324	0.922	0.922	0.000	0.000	0.000	0.000
52	O	54	TYR	0	-0.065	-0.041	11.135	0.985	0.985	0.000	0.000	0.000	0.000
53	O	55	HIS	0	-0.022	0.002	6.480	0.499	0.499	0.000	0.000	0.000	0.000
54	O	56	LYS	1	0.811	0.910	11.585	17.950	17.950	0.000	0.000	0.000	0.000
55	O	57	LEU	0	-0.034	-0.021	12.901	-0.990	-0.990	0.000	0.000	0.000	0.000
56	O	58	PHE	0	-0.014	0.000	14.794	0.460	0.460	0.000	0.000	0.000	0.000
57	O	59	ASP	-1	-0.814	-0.883	16.397	-12.492	-12.492	0.000	0.000	0.000	0.000
58	O	60	ALA	0	-0.016	-0.017	19.764	0.014	0.014	0.000	0.000	0.000	0.000
59	O	61	SER	0	-0.084	-0.064	21.469	0.252	0.252	0.000	0.000	0.000	0.000
60	O	62	ASP	-1	-0.907	-0.928	23.000	-10.561	-10.561	0.000	0.000	0.000	0.000
61	O	63	SER	0	-0.069	-0.055	21.913	-0.091	-0.091	0.000	0.000	0.000	0.000
62	O	64	SER	0	-0.034	-0.020	24.007	0.149	0.149	0.000	0.000	0.000	0.000
63	O	65	SER	0	-0.060	-0.045	22.588	0.374	0.374	0.000	0.000	0.000	0.000
64	O	66	TYR	0	-0.042	-0.006	18.969	-0.097	-0.097	0.000	0.000	0.000	0.000
65	O	67	LYS	1	0.871	0.920	21.884	12.882	12.882	0.000	0.000	0.000	0.000
66	O	68	HIS	0	-0.006	0.003	20.420	-0.392	-0.392	0.000	0.000	0.000	0.000
67	O	69	ASN	0	0.823	0.879	17.189	13.266	13.266	0.000	0.000	0.000	0.000
68	O	70	GLY	0	0.062	0.059	18.578	0.372	0.372	0.000	0.000	0.000	0.000
69	O	71	THR	0	-0.043	-0.023	14.674	0.294	0.294	0.000	0.000	0.000	0.000
70	O	72	GLU	-1	-0.890	-0.932	13.845	-15.126	-15.126	0.000	0.000	0.000	0.000
71	O	73	LEU	0	-0.028	-0.013	8.231	-0.353	-0.353	0.000	0.000	0.000	0.000
72	O	74	THR	0	-0.006	-0.014	8.171	0.210	0.210	0.000	0.000	0.000	0.000
73	O	75	LEU	0	-0.012	0.001	4.738	-0.695	-0.506	-0.001	-0.007	-0.182	0.000
74	O	76	ARG	1	0.954	0.982	3.450	22.038	22.723	0.008	-0.113	-0.580	0.000
75	O	77	TYR	0	0.056	0.011	2.057	-22.317	-13.103	11.386	-6.360	-14.240	-0.035
76	O	78	SER	0	-0.007	-0.014	2.035	-9.381	-8.080	6.238	-1.496	-6.043	0.018
77	O	79	THR	0	-0.004	-0.004	3.303	-3.097	-0.939	0.135	-0.752	-1.541	0.002
78	O	80	GLY	0	0.040	0.021	5.292	1.832	1.981	-0.001	-0.008	-0.141	0.000
79	O	81	THR	0	-0.079	-0.048	6.129	-0.490	-0.490	0.000	0.000	0.000	0.000
80	O	82	VAL	0	0.006	0.024	6.217	1.211	1.211	0.000	0.000	0.000	0.000
81	O	83	SER	0	-0.022	-0.031	8.792	-1.074	-1.074	0.000	0.000	0.000	0.000
82	O	84	GLY	0	0.030	0.013	11.832	0.006	0.006	0.000	0.000	0.000	0.000
83	O	85	PHE	0	-0.057	-0.004	13.413	0.475	0.475	0.000	0.000	0.000	0.000
84	O	86	LEU	0	-0.015	-0.005	11.133	-0.624	-0.624	0.000	0.000	0.000	0.000
85	O	87	SER	0	-0.039	-0.038	14.630	1.368	1.368	0.000	0.000	0.000	0.000
86	O	88	GLN	0	0.034	0.021	16.264	-0.617	-0.617	0.000	0.000	0.000	0.000
87	O	89	ASP	-1	-0.683	-0.791	18.527	-12.786	-12.786	0.000	0.000	0.000	0.000
88	O	90	ILE	0	-0.008	-0.003	19.201	-0.467	-0.467	0.000	0.000	0.000	0.000
89	O	91	ILE	0	0.012	0.007	13.269	-0.353	-0.353	0.000	0.000	0.000	0.000
90	O	92	THR	0	-0.032	-0.017	16.615	0.732	0.732	0.000	0.000	0.000	0.000
91	O	93	VAL	0	0.039	0.014	13.056	-0.690	-0.690	0.000	0.000	0.000	0.000
92	O	94	GLY	0	0.053	0.029	15.629	0.268	0.268	0.000	0.000	0.000	0.000
93	O	95	GLY	0	-0.035	-0.020	17.274	0.494	0.494	0.000	0.000	0.000	0.000
94	O	96	ILE	0	-0.025	-0.015	18.832	0.588	0.588	0.000	0.000	0.000	0.000
95	O	97	THR	0	-0.002	0.013	18.978	-0.509	-0.509	0.000	0.000	0.000	0.000
96	O	98	VAL	0	0.045	0.016	16.496	0.405	0.405	0.000	0.000	0.000	0.000
97	O	99	THR	0	-0.038	-0.011	18.930	0.020	0.020	0.000	0.000	0.000	0.000
98	O	100	GLN	0	-0.015	-0.008	12.910	0.272	0.272	0.000	0.000	0.000	0.000
99	O	101	MET	0	-0.031	-0.018	14.296	0.556	0.556	0.000	0.000	0.000	0.000
100	O	102	PHE	0	-0.029	-0.011	12.128	-1.452	-1.452	0.000	0.000	0.000	0.000
101	O	103	GLY	0	0.032	0.001	11.231	1.174	1.174	0.000	0.000	0.000	0.000
102	O	104	GLU	-1	-0.710	-0.832	11.475	-15.611	-15.611	0.000	0.000	0.000	0.000
103	O	105	VAL	0	-0.043	-0.018	8.224	0.501	0.501	0.000	0.000	0.000	0.000
104	O	106	THR	0	0.032	0.000	11.552	0.530	0.530	0.000	0.000	0.000	0.000
105	O	107	GLU	-1	-0.848	-0.888	12.684	-15.680	-15.680	0.000	0.000	0.000	0.000
106	O	108	MET	0	0.024	0.005	7.508	-1.376	-1.376	0.000	0.000	0.000	0.000
107	O	109	PRO	0	-0.012	0.010	7.922	1.381	1.381	0.000	0.000	0.000	0.000
108	O	110	ALA	0	0.032	-0.001	8.080	-1.140	-1.140	0.000	0.000	0.000	0.000
109	O	111	LEU	0	-0.031	0.010	6.365	-0.364	-0.364	0.000	0.000	0.000	0.000
110	O	112	PRO	0	0.031	-0.004	2.331	-0.341	0.908	0.841	-0.519	-1.571	0.001
111	O	113	PHE	0	0.054	0.005	3.457	-3.131	-1.544	0.069	-0.457	-1.199	-0.002
112	O	114	MET	0	-0.010	0.010	4.851	0.389	0.453	-0.001	-0.007	-0.057	0.000
113	O	115	LEU	0	-0.058	-0.024	2.579	0.898	1.471	0.761	-0.318	-1.016	-0.001
114	O	116	ALA	0	-0.010	0.015	2.270	-3.065	-1.407	1.422	-1.162	-1.916	-0.014
115	O	117	GLU	-1	-0.768	-0.861	3.415	-16.556	-16.486	0.064	0.183	-0.318	0.000
116	O	118	PHE	0	-0.053	-0.021	2.689	-9.088	-3.200	4.061	-2.327	-7.621	0.002
117	O	119	ASP	-1	-0.758	-0.882	6.405	-20.251	-20.251	0.000	0.000	0.000	0.000
118	O	120	GLY	0	0.011	-0.008	5.581	-0.010	-0.010	0.000	0.000	0.000	0.000
119	O	121	VAL	0	-0.065	-0.016	2.206	-2.947	-4.163	5.098	-0.651	-3.230	-0.002
120	O	122	VAL	0	0.021	0.003	4.524	4.144	4.263	-0.001	-0.014	-0.105	0.000
121	O	123	GLY	0	-0.015	-0.001	5.814	-3.155	-3.155	0.000	0.000	0.000	0.000
122	O	124	MET	0	-0.045	-0.026	6.490	5.771	5.771	0.000	0.000	0.000	0.000
123	O	125	GLY	0	0.027	0.024	5.816	1.954	1.954	0.000	0.000	0.000	0.000
124	O	126	PHE	0	-0.018	0.009	6.884	2.589	2.589	0.000	0.000	0.000	0.000
125	O	127	ILE	0	0.039	0.025	6.963	-1.461	-1.461	0.000	0.000	0.000	0.000
126	O	128	GLU	-1	-0.846	-0.912	8.080	-17.998	-17.998	0.000	0.000	0.000	0.000
127	O	129	GLN	0	-0.033	-0.010	2.253	-0.778	0.337	2.586	-0.940	-2.760	0.004
128	O	130	ALA	0	-0.001	0.024	3.133	-4.902	-3.794	0.173	-0.525	-0.757	-0.005
129	O	131	ILE	0	-0.007	-0.006	2.374	1.994	2.463	1.139	-0.246	-1.362	0.001
130	O	132	GLY	0	0.025	0.001	5.560	0.417	0.417	0.000	0.000	0.000	0.000
131	O	133	ARG	1	0.779	0.867	8.133	18.516	18.516	0.000	0.000	0.000	0.000
132	O	134	VAL	0	-0.005	0.005	9.553	0.809	0.809	0.000	0.000	0.000	0.000
133	O	135	THR	0	0.009	0.002	9.750	-1.318	-1.318	0.000	0.000	0.000	0.000
134	O	136	PRO	0	0.037	0.037	8.349	0.161	0.161	0.000	0.000	0.000	0.000
135	O	137	ILE	0	0.045	0.019	10.680	1.512	1.512	0.000	0.000	0.000	0.000
136	O	138	PHE	0	-0.004	-0.004	12.632	1.244	1.244	0.000	0.000	0.000	0.000
137	O	139	ASP	-1	-0.736	-0.837	12.173	-19.400	-19.400	0.000	0.000	0.000	0.000
138	O	140	ASN	0	0.010	-0.005	14.924	1.922	1.922	0.000	0.000	0.000	0.000
139	O	141	ILE	0	-0.004	0.003	15.668	0.946	0.946	0.000	0.000	0.000	0.000
140	O	142	ILE	0	-0.044	-0.019	17.851	0.950	0.950	0.000	0.000	0.000	0.000
141	O	143	SER	0	-0.046	-0.038	18.352	0.910	0.910	0.000	0.000	0.000	0.000
142	O	144	GLN	0	-0.069	-0.041	20.816	0.089	0.089	0.000	0.000	0.000	0.000
143	O	145	GLY	0	0.005	0.010	22.589	0.499	0.499	0.000	0.000	0.000	0.000
144	O	146	VAL	0	-0.073	-0.023	21.805	0.240	0.240	0.000	0.000	0.000	0.000
145	O	147	LEU	0	-0.041	-0.037	18.431	-0.414	-0.414	0.000	0.000	0.000	0.000
146	O	148	LYS	1	0.817	0.910	19.840	14.579	14.579	0.000	0.000	0.000	0.000
147	O	149	GLU	-1	-0.747	-0.868	22.401	-12.495	-12.495	0.000	0.000	0.000	0.000
148	O	150	ASP	-1	-0.847	-0.928	17.049	-17.598	-17.598	0.000	0.000	0.000	0.000
149	O	151	VAL	0	-0.023	-0.020	17.482	-0.536	-0.536	0.000	0.000	0.000	0.000
150	O	152	PHE	0	-0.006	0.005	10.885	0.540	0.540	0.000	0.000	0.000	0.000
151	O	153	SER	0	0.028	-0.006	12.673	-0.376	-0.376	0.000	0.000	0.000	0.000
152	O	154	PHE	0	-0.025	-0.015	5.778	-0.335	-0.335	0.000	0.000	0.000	0.000
153	O	155	TYR	0	-0.049	-0.041	9.302	0.440	0.440	0.000	0.000	0.000	0.000
154	O	156	TYR	0	-0.051	-0.044	2.473	-0.211	1.150	0.343	-0.609	-1.096	-0.004
155	O	157	ASN	0	0.061	0.040	8.051	0.737	0.737	0.000	0.000	0.000	0.000
156	O	158	ARG	1	0.815	0.878	8.693	15.433	15.433	0.000	0.000	0.000	0.000
157	O	159	ASP	-1	-0.834	-0.890	11.092	-12.910	-12.910	0.000	0.000	0.000	0.000
158	O	160	SER	0	-0.073	-0.068	11.882	-1.123	-1.123	0.000	0.000	0.000	0.000
159	O	161	GLU	-1	-0.796	-0.861	14.211	-11.914	-11.914	0.000	0.000	0.000	0.000
160	O	162	ASN	0	0.010	-0.009	14.436	-0.476	-0.476	0.000	0.000	0.000	0.000
161	O	163	SER	0	-0.111	-0.063	17.491	0.070	0.070	0.000	0.000	0.000	0.000
162	O	164	GLN	0	-0.041	-0.021	19.867	0.777	0.777	0.000	0.000	0.000	0.000
163	O	165	SER	0	-0.078	-0.048	17.684	-0.379	-0.379	0.000	0.000	0.000	0.000
164	O	166	LEU	0	0.008	0.004	12.704	-0.530	-0.530	0.000	0.000	0.000	0.000
165	O	167	GLY	0	0.099	0.065	11.032	-0.025	-0.025	0.000	0.000	0.000	0.000
166	O	168	GLY	0	0.019	-0.020	8.481	-1.210	-1.210	0.000	0.000	0.000	0.000
167	O	169	GLN	0	-0.052	-0.037	9.460	0.716	0.716	0.000	0.000	0.000	0.000
168	O	170	ILE	0	0.016	0.025	9.036	-1.486	-1.486	0.000	0.000	0.000	0.000
169	O	171	VAL	0	-0.048	-0.027	10.781	1.607	1.607	0.000	0.000	0.000	0.000
170	O	172	LEU	0	0.031	0.016	13.281	-0.504	-0.504	0.000	0.000	0.000	0.000
171	O	173	GLY	0	0.058	0.023	16.164	1.146	1.146	0.000	0.000	0.000	0.000
172	O	174	GLY	0	-0.014	-0.012	18.771	0.720	0.720	0.000	0.000	0.000	0.000
173	O	175	SER	0	0.006	0.001	16.526	-0.730	-0.730	0.000	0.000	0.000	0.000
174	O	176	ASP	-1	-0.855	-0.931	16.619	-13.294	-13.294	0.000	0.000	0.000	0.000
175	O	177	PRO	0	0.029	-0.002	17.615	-0.354	-0.354	0.000	0.000	0.000	0.000
176	O	178	GLN	0	-0.033	-0.001	19.012	0.322	0.322	0.000	0.000	0.000	0.000
177	O	179	HIS	0	-0.014	-0.027	14.868	0.391	0.391	0.000	0.000	0.000	0.000
178	O	180	TYR	0	-0.021	-0.012	15.778	-0.615	-0.615	0.000	0.000	0.000	0.000
179	O	181	GLU	-1	-0.837	-0.891	18.022	-11.631	-11.631	0.000	0.000	0.000	0.000
180	O	182	GLY	0	-0.065	-0.033	21.150	-0.277	-0.277	0.000	0.000	0.000	0.000
181	O	183	ASN	0	-0.020	-0.022	22.897	0.016	0.016	0.000	0.000	0.000	0.000
182	O	184	PHE	0	-0.015	0.005	16.091	-0.201	-0.201	0.000	0.000	0.000	0.000
183	O	185	HIS	0	-0.001	0.018	20.257	1.124	1.124	0.000	0.000	0.000	0.000
184	O	186	TYR	0	-0.048	-0.057	18.873	-0.501	-0.501	0.000	0.000	0.000	0.000
185	O	187	ILE	0	-0.046	-0.007	15.649	0.769	0.769	0.000	0.000	0.000	0.000
186	O	188	ASN	0	-0.020	-0.022	16.172	-0.341	-0.341	0.000	0.000	0.000	0.000
187	O	189	LEU	0	-0.049	-0.015	11.258	-0.296	-0.296	0.000	0.000	0.000	0.000
188	O	190	ILE	0	-0.044	-0.016	12.403	0.989	0.989	0.000	0.000	0.000	0.000
189	O	191	LYS	1	0.819	0.905	7.301	20.415	20.415	0.000	0.000	0.000	0.000
190	O	192	THR	0	0.038	0.005	11.413	-1.123	-1.123	0.000	0.000	0.000	0.000
191	O	193	GLY	0	-0.021	-0.028	8.675	0.069	0.069	0.000	0.000	0.000	0.000
192	O	194	VAL	0	0.004	-0.013	5.094	-2.442	-2.442	0.000	0.000	0.000	0.000
193	O	195	TRP	0	0.022	0.003	7.138	2.941	2.941	0.000	0.000	0.000	0.000
194	O	196	GLN	0	-0.036	-0.021	6.861	-0.538	-0.538	0.000	0.000	0.000	0.000
195	O	197	ILE	0	0.040	0.022	9.097	1.844	1.844	0.000	0.000	0.000	0.000
196	O	198	GLN	0	0.007	-0.002	12.074	0.469	0.469	0.000	0.000	0.000	0.000
197	O	199	MET	0	-0.005	0.003	12.332	-0.116	-0.116	0.000	0.000	0.000	0.000
198	O	200	LYS	1	0.813	0.882	15.273	13.314	13.314	0.000	0.000	0.000	0.000
199	O	201	GLY	0	0.106	0.057	17.598	0.710	0.710	0.000	0.000	0.000	0.000
200	O	202	VAL	0	-0.035	-0.029	14.996	-0.814	-0.814	0.000	0.000	0.000	0.000
201	O	203	SER	0	-0.022	-0.028	18.268	0.547	0.547	0.000	0.000	0.000	0.000
202	O	204	VAL	0	0.008	0.010	20.323	-0.081	-0.081	0.000	0.000	0.000	0.000
203	O	205	GLY	0	0.035	0.021	22.681	0.580	0.580	0.000	0.000	0.000	0.000
204	O	206	SER	0	-0.079	-0.045	24.556	0.659	0.659	0.000	0.000	0.000	0.000
205	O	207	SER	0	0.018	-0.002	24.942	0.330	0.330	0.000	0.000	0.000	0.000
206	O	208	THR	0	-0.057	-0.031	21.504	-0.336	-0.336	0.000	0.000	0.000	0.000
207	O	209	LEU	0	-0.037	-0.009	21.152	0.294	0.294	0.000	0.000	0.000	0.000
208	O	210	LEU	0	-0.004	0.001	16.450	-0.298	-0.298	0.000	0.000	0.000	0.000
209	O	215	CYS	0	-0.172	-0.052	12.945	-0.560	-0.560	0.000	0.000	0.000	0.000
210	O	212	GLU	-1	-0.842	-0.929	16.943	-12.948	-12.948	0.000	0.000	0.000	0.000
211	O	213	ASP	-1	-0.874	-0.931	20.606	-11.017	-11.017	0.000	0.000	0.000	0.000
212	O	214	GLY	0	-0.027	-0.020	17.659	0.071	0.071	0.000	0.000	0.000	0.000
213	O	216	LEU	0	-0.006	0.002	9.530	-0.008	-0.008	0.000	0.000	0.000	0.000
214	O	217	ALA	0	0.046	0.027	8.694	-0.640	-0.640	0.000	0.000	0.000	0.000
215	O	218	LEU	0	-0.035	-0.012	2.456	0.071	0.775	0.603	-0.176	-1.132	0.000
216	O	219	VAL	0	0.044	0.017	6.094	-2.728	-2.728	0.000	0.000	0.000	0.000
217	O	220	ASP	-1	-0.771	-0.868	1.756	-145.942	-147.433	19.444	-9.375	-8.578	-0.120
218	O	221	THR	0	0.037	0.003	4.732	-3.979	-3.563	-0.001	-0.036	-0.380	0.000
219	O	222	GLY	0	0.061	0.040	1.992	5.419	5.888	6.248	-2.891	-3.826	-0.014
220	O	223	ALA	0	-0.050	-0.013	1.999	-31.116	-29.326	9.994	-3.439	-8.346	-0.087
221	O	224	SER	0	-0.019	-0.029	2.335	4.101	6.950	1.346	-1.361	-2.835	-0.008
222	O	225	TYR	0	-0.016	-0.018	3.795	4.578	4.815	0.007	0.031	-0.276	0.000
223	O	226	ILE	0	0.002	0.029	7.089	-3.836	-3.836	0.000	0.000	0.000	0.000
224	O	227	SER	0	-0.039	-0.022	6.381	0.443	0.443	0.000	0.000	0.000	0.000
225	O	228	GLY	0	0.090	0.033	8.617	0.091	0.091	0.000	0.000	0.000	0.000
226	O	229	SER	0	0.044	0.028	10.026	-0.435	-0.435	0.000	0.000	0.000	0.000
227	O	230	THR	0	0.015	-0.037	11.045	0.638	0.638	0.000	0.000	0.000	0.000
228	O	231	SER	0	-0.037	-0.047	13.937	0.636	0.636	0.000	0.000	0.000	0.000
229	O	232	SER	0	-0.022	-0.023	13.396	0.878	0.878	0.000	0.000	0.000	0.000
230	O	233	ILE	0	-0.016	-0.017	12.560	0.429	0.429	0.000	0.000	0.000	0.000
231	O	234	GLU	-1	-0.857	-0.888	15.819	-12.745	-12.745	0.000	0.000	0.000	0.000
232	O	235	LYS	1	0.918	0.953	19.025	13.357	13.357	0.000	0.000	0.000	0.000
233	O	236	LEU	0	0.007	0.011	15.524	0.238	0.238	0.000	0.000	0.000	0.000
234	O	237	MET	0	-0.050	-0.024	16.193	0.451	0.451	0.000	0.000	0.000	0.000
235	O	238	GLU	-1	-0.929	-0.962	20.538	-10.935	-10.935	0.000	0.000	0.000	0.000
236	O	239	ALA	0	-0.016	-0.004	22.167	0.431	0.431	0.000	0.000	0.000	0.000
237	O	240	LEU	0	-0.019	-0.005	18.714	0.046	0.046	0.000	0.000	0.000	0.000
238	O	241	GLY	0	-0.004	0.009	22.960	0.207	0.207	0.000	0.000	0.000	0.000
239	O	242	ALA	0	-0.050	-0.012	20.036	0.265	0.265	0.000	0.000	0.000	0.000
240	O	243	LYS	1	0.862	0.917	20.840	11.638	11.638	0.000	0.000	0.000	0.000
241	O	244	LYS	1	0.846	0.926	14.859	16.225	16.225	0.000	0.000	0.000	0.000
242	O	245	ARG	1	0.793	0.879	14.323	15.480	15.480	0.000	0.000	0.000	0.000
243	O	246	LEU	0	0.020	0.003	13.840	0.495	0.495	0.000	0.000	0.000	0.000
244	O	247	PHE	0	0.016	0.012	10.710	-0.009	-0.009	0.000	0.000	0.000	0.000
245	O	248	ASP	-1	-0.791	-0.876	11.575	-17.233	-17.233	0.000	0.000	0.000	0.000
246	O	249	TYR	0	0.055	0.001	13.334	1.476	1.476	0.000	0.000	0.000	0.000
247	O	250	VAL	0	-0.024	-0.015	15.342	-0.354	-0.354	0.000	0.000	0.000	0.000
248	O	251	VAL	0	0.065	0.034	18.073	0.388	0.388	0.000	0.000	0.000	0.000
249	O	252	LYS	1	0.823	0.889	21.024	9.862	9.862	0.000	0.000	0.000	0.000
250	O	290	CYS	0	-0.027	0.031	17.872	-0.231	-0.231	0.000	0.000	0.000	0.000
251	O	254	ASN	0	0.024	0.003	22.472	0.018	0.018	0.000	0.000	0.000	0.000
252	O	255	GLU	-1	-0.809	-0.886	24.332	-9.613	-9.613	0.000	0.000	0.000	0.000
253	O	256	GLY	0	0.011	0.012	20.548	-0.019	-0.019	0.000	0.000	0.000	0.000
254	O	257	PRO	0	0.019	0.003	20.873	-0.258	-0.258	0.000	0.000	0.000	0.000
255	O	258	THR	0	-0.036	-0.012	22.026	0.141	0.141	0.000	0.000	0.000	0.000
256	O	259	LEU	0	-0.038	0.002	20.449	0.240	0.240	0.000	0.000	0.000	0.000
257	O	260	PRO	0	0.010	0.012	22.385	-0.074	-0.074	0.000	0.000	0.000	0.000
258	O	261	ASP	-1	-0.810	-0.899	20.097	-13.094	-13.094	0.000	0.000	0.000	0.000
259	O	262	ILE	0	-0.029	-0.015	16.669	0.249	0.249	0.000	0.000	0.000	0.000
260	O	263	SER	0	-0.050	-0.020	18.079	-0.544	-0.544	0.000	0.000	0.000	0.000
261	O	264	PHE	0	0.025	0.002	14.046	-0.452	-0.452	0.000	0.000	0.000	0.000
262	O	265	HIS	0	0.010	0.010	17.379	-0.002	-0.002	0.000	0.000	0.000	0.000
263	O	266	LEU	0	-0.007	-0.005	13.127	-0.141	-0.141	0.000	0.000	0.000	0.000
264	O	267	GLY	0	0.011	-0.008	17.055	0.397	0.397	0.000	0.000	0.000	0.000
265	O	268	GLY	0	0.004	0.015	19.104	0.405	0.405	0.000	0.000	0.000	0.000
266	O	269	LYS	1	0.851	0.916	20.732	13.013	13.013	0.000	0.000	0.000	0.000
267	O	270	GLU	-1	-0.782	-0.881	20.138	-14.269	-14.269	0.000	0.000	0.000	0.000
268	O	271	TYR	0	-0.033	-0.010	16.633	0.368	0.368	0.000	0.000	0.000	0.000
269	O	272	THR	0	0.013	0.009	17.671	-0.442	-0.442	0.000	0.000	0.000	0.000
270	O	273	LEU	0	-0.025	0.003	12.153	-0.073	-0.073	0.000	0.000	0.000	0.000
271	O	274	THR	0	-0.014	-0.023	16.142	0.758	0.758	0.000	0.000	0.000	0.000
272	O	275	SER	0	0.028	-0.001	16.456	-0.821	-0.821	0.000	0.000	0.000	0.000
273	O	276	ALA	0	-0.031	-0.027	16.553	-0.499	-0.499	0.000	0.000	0.000	0.000
274	O	277	ASP	-1	-0.739	-0.835	12.490	-16.044	-16.044	0.000	0.000	0.000	0.000
275	O	278	TYR	0	-0.035	-0.042	11.547	-1.453	-1.453	0.000	0.000	0.000	0.000
276	O	279	VAL	0	-0.026	-0.004	13.336	-0.444	-0.444	0.000	0.000	0.000	0.000
277	O	280	PHE	0	0.013	0.004	8.186	0.247	0.247	0.000	0.000	0.000	0.000
278	O	281	GLN	0	-0.045	-0.058	14.268	0.355	0.355	0.000	0.000	0.000	0.000
279	O	282	GLU	-1	-0.805	-0.878	17.745	-11.056	-11.056	0.000	0.000	0.000	0.000
280	O	283	SER	0	-0.010	-0.041	18.949	0.575	0.575	0.000	0.000	0.000	0.000
281	O	284	TYR	0	0.038	0.018	21.407	-0.136	-0.136	0.000	0.000	0.000	0.000
282	O	285	SER	0	-0.008	0.008	24.498	0.348	0.348	0.000	0.000	0.000	0.000
283	O	286	SER	0	0.038	0.016	25.783	-0.148	-0.148	0.000	0.000	0.000	0.000
284	O	287	LYS	1	0.870	0.923	27.602	8.805	8.805	0.000	0.000	0.000	0.000
285	O	288	LYS	1	0.900	0.949	22.148	10.440	10.440	0.000	0.000	0.000	0.000
286	O	289	LEU	0	0.000	-0.004	20.769	0.143	0.143	0.000	0.000	0.000	0.000
287	O	291	THR	0	0.033	0.023	12.396	0.361	0.361	0.000	0.000	0.000	0.000
288	O	292	LEU	0	0.029	0.030	14.176	0.205	0.205	0.000	0.000	0.000	0.000
289	O	293	ALA	0	0.020	0.031	9.164	-0.878	-0.878	0.000	0.000	0.000	0.000
290	O	294	ILE	0	0.021	0.011	9.898	-2.058	-2.058	0.000	0.000	0.000	0.000
291	O	295	HIS	0	-0.029	-0.014	10.268	1.897	1.897	0.000	0.000	0.000	0.000
292	O	296	ALA	0	0.000	0.000	11.074	-0.288	-0.288	0.000	0.000	0.000	0.000
293	O	297	MET	0	-0.007	-0.009	3.483	-2.015	-1.509	0.014	-0.065	-0.456	0.000
294	O	298	ASP	-1	-0.829	-0.877	7.166	-20.156	-20.156	0.000	0.000	0.000	0.000
295	O	299	ILE	0	-0.021	-0.001	2.450	-1.137	-0.437	1.841	-0.285	-2.256	0.000
296	O	300	PRO	0	0.037	0.015	3.720	1.605	2.052	0.002	-0.060	-0.389	0.000
297	O	301	PRO	0	0.015	0.019	4.203	-0.407	-0.242	0.000	-0.027	-0.139	0.000
298	O	302	PRO	0	0.000	-0.001	3.282	-2.622	-1.431	0.056	-0.477	-0.770	0.004
299	O	303	THR	0	0.016	0.005	2.251	-5.535	-4.457	4.933	-1.919	-4.092	0.008
300	O	304	GLY	0	0.005	0.010	4.266	-1.170	-1.051	0.000	-0.031	-0.086	0.000
301	O	305	PRO	0	-0.002	-0.017	5.757	1.158	1.158	0.000	0.000	0.000	0.000
302	O	306	THR	0	-0.058	-0.041	4.666	1.125	1.237	-0.001	-0.006	-0.106	0.000
303	O	307	TRP	0	0.074	0.041	6.723	-1.225	-1.225	0.000	0.000	0.000	0.000
304	O	308	ALA	0	-0.022	-0.006	4.116	-1.200	-1.085	0.000	-0.016	-0.100	0.000
305	O	309	LEU	0	-0.020	-0.012	6.264	1.901	1.901	0.000	0.000	0.000	0.000
306	O	310	GLY	0	0.058	0.028	5.464	-1.890	-1.890	0.000	0.000	0.000	0.000
307	O	311	ALA	0	0.019	-0.008	2.482	5.205	5.539	0.547	-0.251	-0.630	-0.001
308	O	312	THR	0	-0.056	-0.051	4.633	2.793	2.831	0.000	-0.012	-0.025	0.000
309	O	313	PHE	0	-0.005	-0.003	7.900	2.258	2.258	0.000	0.000	0.000	0.000
310	O	314	ILE	0	-0.016	-0.010	5.684	1.542	1.542	0.000	0.000	0.000	0.000
311	O	315	ARG	1	0.876	0.956	5.635	24.018	24.018	0.000	0.000	0.000	0.000
312	O	316	LYS	1	0.771	0.897	9.381	16.510	16.510	0.000	0.000	0.000	0.000
313	O	317	PHE	0	-0.010	-0.010	11.836	1.618	1.618	0.000	0.000	0.000	0.000
314	O	318	TYR	0	0.102	0.071	11.566	-1.992	-1.992	0.000	0.000	0.000	0.000
315	O	319	THR	0	-0.030	-0.029	10.528	0.236	0.236	0.000	0.000	0.000	0.000
316	O	320	GLU	-1	-0.820	-0.870	12.367	-16.278	-16.278	0.000	0.000	0.000	0.000
317	O	321	PHE	0	0.000	-0.010	9.082	-0.081	-0.081	0.000	0.000	0.000	0.000
318	O	322	ASP	-1	-0.772	-0.866	14.509	-15.050	-15.050	0.000	0.000	0.000	0.000
319	O	323	ARG	1	0.807	0.880	11.925	20.457	20.457	0.000	0.000	0.000	0.000
320	O	324	ARG	1	0.845	0.922	15.650	13.413	13.413	0.000	0.000	0.000	0.000
321	O	325	ASN	0	-0.071	-0.058	18.995	1.392	1.392	0.000	0.000	0.000	0.000
322	O	326	ASN	0	-0.007	0.002	14.687	-0.171	-0.171	0.000	0.000	0.000	0.000
323	O	327	ARG	1	0.822	0.917	16.076	15.278	15.278	0.000	0.000	0.000	0.000
324	O	328	ILE	0	0.032	0.015	10.522	-1.050	-1.050	0.000	0.000	0.000	0.000
325	O	329	GLY	0	-0.005	-0.004	15.004	1.147	1.147	0.000	0.000	0.000	0.000
326	O	330	PHE	0	-0.006	-0.014	12.277	-1.231	-1.231	0.000	0.000	0.000	0.000
327	O	331	ALA	0	0.040	0.020	15.949	1.092	1.092	0.000	0.000	0.000	0.000
328	O	332	LEU	0	-0.032	-0.013	15.881	-0.840	-0.840	0.000	0.000	0.000	0.000
329	O	333	ALA	0	0.011	-0.006	13.418	0.415	0.415	0.000	0.000	0.000	0.000
330	O	334	ARG	0	-0.034	0.018	14.636	-2.204	-2.204	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(O:1327:C41)