FMO DATABASE

FMODB ID: XM9QZ

Calculation Name: 2V0Z-C-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: aliskiren | 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: C41 | NAG

Ligand of Interest (LOI): C41

Structure Source: PDB

PDB ID: 2V0Z

Chain ID: C

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName	C41
LigandFragmentNumber	331
LigandCharge	C41=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5284813.314181
FMO2-HF: Nuclear repulsion	5153741.647275
FMO2-HF: Total energy	-131071.666906
FMO2-MP2: Total energy	-131451.506246

3D Structure Molmil

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.
-453.715	-406.060	139.513	-62.121	-125.051	0.416

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.
-453.715	-406.06	139.513	-62.121	-125.051	-0.416

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 : 1 / q_Mulliken : 0.585 / q_NPA : 0.788

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	0.795	0.867	18.069	15.616	15.616	0.000	0.000	0.000	0.000
2	C	3	SER	0	0.018	0.020	15.388	-0.541	-0.541	0.000	0.000	0.000	0.000
3	C	4	VAL	0	0.007	0.011	11.278	0.664	0.664	0.000	0.000	0.000	0.000
4	C	5	ILE	0	0.010	0.002	12.110	-0.681	-0.681	0.000	0.000	0.000	0.000
5	C	6	LEU	0	-0.061	-0.031	6.169	-0.607	-0.607	0.000	0.000	0.000	0.000
6	C	7	THR	0	-0.011	-0.002	8.578	1.641	1.641	0.000	0.000	0.000	0.000
7	C	8	ASN	0	-0.029	-0.009	7.000	-1.815	-1.815	0.000	0.000	0.000	0.000
8	C	9	TYR	0	0.038	0.019	5.727	1.275	1.275	0.000	0.000	0.000	0.000
9	C	10	MET	0	0.012	-0.014	6.952	-0.792	-0.792	0.000	0.000	0.000	0.000
10	C	11	ASP	-1	-0.810	-0.901	6.505	-19.103	-19.103	0.000	0.000	0.000	0.000
11	C	12	THR	0	-0.109	-0.065	4.359	-2.434	-1.968	0.000	-0.146	-0.321	0.000
12	C	13	GLN	0	0.036	0.027	2.225	-12.631	-8.074	7.542	-4.070	-8.029	-0.008
13	C	14	TYR	0	0.016	0.010	2.046	-6.023	-6.673	6.407	-0.917	-4.838	0.020
14	C	15	TYR	0	-0.074	-0.083	3.042	-7.451	-5.877	0.140	-0.688	-1.026	-0.006
15	C	16	GLY	0	0.048	0.019	5.568	2.310	2.310	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-1.001	-0.989	9.124	-16.819	-16.819	0.000	0.000	0.000	0.000
17	C	18	ILE	0	-0.033	-0.010	10.501	-0.080	-0.080	0.000	0.000	0.000	0.000
18	C	19	GLY	0	0.010	0.007	13.544	0.386	0.386	0.000	0.000	0.000	0.000
19	C	20	ILE	0	-0.032	-0.022	12.540	-0.332	-0.332	0.000	0.000	0.000	0.000
20	C	21	GLY	0	0.048	0.022	17.021	0.336	0.336	0.000	0.000	0.000	0.000
21	C	22	THR	0	-0.077	-0.020	20.537	0.075	0.075	0.000	0.000	0.000	0.000
22	C	23	PRO	0	0.032	-0.013	23.991	0.326	0.326	0.000	0.000	0.000	0.000
23	C	24	PRO	0	-0.001	0.003	19.710	-0.237	-0.237	0.000	0.000	0.000	0.000
24	C	25	GLN	0	0.016	0.027	17.694	-0.174	-0.174	0.000	0.000	0.000	0.000
25	C	26	THR	0	0.004	-0.008	15.750	-0.535	-0.535	0.000	0.000	0.000	0.000
26	C	27	PHE	0	0.009	0.006	10.722	0.210	0.210	0.000	0.000	0.000	0.000
27	C	28	LYS	1	0.986	1.005	8.770	17.524	17.524	0.000	0.000	0.000	0.000
28	C	29	VAL	0	-0.016	-0.017	6.253	-0.871	-0.871	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.061	0.045	2.187	-0.658	-0.909	6.412	-1.241	-4.920	-0.001
30	C	31	PHE	0	-0.005	-0.006	4.377	-0.195	0.078	0.000	-0.028	-0.244	0.000
31	C	32	ASP	-1	-0.670	-0.804	1.773	-142.800	-143.148	20.871	-10.269	-10.254	-0.124
32	C	33	THR	0	-0.031	-0.003	4.440	-0.894	-0.575	0.000	-0.034	-0.284	0.000
33	C	34	GLY	0	0.030	0.020	2.458	6.720	7.572	2.717	-1.542	-2.027	0.009
34	C	35	SER	0	-0.065	-0.059	1.967	-7.559	-3.473	10.300	-4.986	-9.401	-0.054
35	C	36	SER	0	0.020	-0.007	3.165	2.234	2.013	0.025	0.837	-0.641	-0.001
36	C	37	ASN	0	-0.014	-0.003	4.950	2.069	2.249	-0.001	-0.003	-0.176	0.000
37	C	38	VAL	0	0.042	0.030	6.907	-3.129	-3.129	0.000	0.000	0.000	0.000
38	C	39	TRP	0	-0.043	-0.030	3.257	2.985	3.601	0.019	-0.105	-0.530	0.000
39	C	40	VAL	0	0.040	0.029	7.864	-1.582	-1.582	0.000	0.000	0.000	0.000
40	C	41	PRO	0	0.040	0.015	8.785	0.642	0.642	0.000	0.000	0.000	0.000
41	C	42	SER	0	-0.003	-0.020	11.057	0.892	0.892	0.000	0.000	0.000	0.000
42	C	43	SER	0	-0.004	-0.005	14.592	0.303	0.303	0.000	0.000	0.000	0.000
43	C	44	LYS	1	0.902	0.930	17.464	13.529	13.529	0.000	0.000	0.000	0.000
44	C	52	CYS	0	-0.084	-0.019	10.224	-0.143	-0.143	0.000	0.000	0.000	0.000
45	C	46	SER	0	0.009	0.008	16.320	0.600	0.600	0.000	0.000	0.000	0.000
46	C	47	ARG	1	0.923	0.962	16.974	12.782	12.782	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.012	-0.010	17.566	0.100	0.100	0.000	0.000	0.000	0.000
48	C	49	TYR	0	-0.065	-0.050	12.540	-0.418	-0.418	0.000	0.000	0.000	0.000
49	C	50	THR	0	0.005	-0.012	11.639	-0.296	-0.296	0.000	0.000	0.000	0.000
50	C	51	ALA	0	0.091	0.038	8.473	0.406	0.406	0.000	0.000	0.000	0.000
51	C	53	VAL	0	-0.062	-0.024	13.318	0.865	0.865	0.000	0.000	0.000	0.000
52	C	54	TYR	0	-0.062	-0.035	11.265	0.870	0.870	0.000	0.000	0.000	0.000
53	C	55	HIS	0	0.002	-0.004	6.269	0.796	0.796	0.000	0.000	0.000	0.000
54	C	56	LYS	1	0.833	0.916	11.095	16.234	16.234	0.000	0.000	0.000	0.000
55	C	57	LEU	0	-0.046	-0.025	12.681	-0.882	-0.882	0.000	0.000	0.000	0.000
56	C	58	PHE	0	-0.014	-0.004	14.685	0.406	0.406	0.000	0.000	0.000	0.000
57	C	59	ASP	-1	-0.820	-0.913	16.290	-12.616	-12.616	0.000	0.000	0.000	0.000
58	C	60	ALA	0	0.013	0.004	19.499	0.130	0.130	0.000	0.000	0.000	0.000
59	C	61	SER	0	-0.086	-0.064	21.728	0.419	0.419	0.000	0.000	0.000	0.000
60	C	62	ASP	-1	-0.944	-0.950	22.665	-10.861	-10.861	0.000	0.000	0.000	0.000
61	C	63	SER	0	-0.069	-0.057	21.802	-0.042	-0.042	0.000	0.000	0.000	0.000
62	C	64	SER	0	-0.034	-0.018	24.055	0.151	0.151	0.000	0.000	0.000	0.000
63	C	65	SER	0	-0.070	-0.056	22.557	0.375	0.375	0.000	0.000	0.000	0.000
64	C	66	TYR	0	-0.022	-0.009	18.908	-0.004	-0.004	0.000	0.000	0.000	0.000
65	C	67	LYS	1	0.834	0.910	21.441	12.820	12.820	0.000	0.000	0.000	0.000
66	C	68	HIS	0	0.086	0.065	17.916	-0.128	-0.128	0.000	0.000	0.000	0.000
67	C	69	ASN	0	0.797	0.849	17.022	13.624	13.624	0.000	0.000	0.000	0.000
68	C	70	GLY	0	0.021	0.045	19.056	0.322	0.322	0.000	0.000	0.000	0.000
69	C	71	THR	0	-0.063	-0.035	12.846	0.214	0.214	0.000	0.000	0.000	0.000
70	C	72	GLU	-1	-0.797	-0.898	13.928	-15.060	-15.060	0.000	0.000	0.000	0.000
71	C	73	LEU	0	-0.031	-0.009	7.919	-0.196	-0.196	0.000	0.000	0.000	0.000
72	C	74	THR	0	-0.042	-0.029	7.760	0.452	0.452	0.000	0.000	0.000	0.000
73	C	75	LEU	0	-0.011	0.005	4.471	-0.773	-0.530	-0.001	-0.013	-0.229	0.000
74	C	76	ARG	1	0.941	0.963	3.466	21.440	22.181	0.006	-0.185	-0.563	0.000
75	C	77	TYR	0	0.052	0.013	2.032	-26.100	-16.877	12.478	-6.764	-14.937	-0.043
76	C	78	SER	0	-0.001	-0.021	1.938	-10.723	-10.034	8.103	-2.340	-6.452	0.019
77	C	79	THR	0	0.004	0.005	3.242	-4.174	-1.856	0.166	-0.819	-1.664	0.003
78	C	80	GLY	0	0.038	0.018	5.004	1.655	1.655	0.000	0.000	0.000	0.000
79	C	81	THR	0	-0.071	-0.044	5.775	-0.543	-0.543	0.000	0.000	0.000	0.000
80	C	82	VAL	0	0.029	0.036	6.039	1.176	1.176	0.000	0.000	0.000	0.000
81	C	83	SER	0	-0.056	-0.054	8.544	-0.635	-0.635	0.000	0.000	0.000	0.000
82	C	84	GLY	0	0.083	0.040	11.554	0.075	0.075	0.000	0.000	0.000	0.000
83	C	85	PHE	0	-0.023	0.003	13.434	0.359	0.359	0.000	0.000	0.000	0.000
84	C	86	LEU	0	-0.040	-0.009	10.488	-0.609	-0.609	0.000	0.000	0.000	0.000
85	C	87	SER	0	-0.009	-0.020	14.157	1.143	1.143	0.000	0.000	0.000	0.000
86	C	88	GLN	0	-0.011	-0.016	16.044	-0.321	-0.321	0.000	0.000	0.000	0.000
87	C	89	ASP	-1	-0.679	-0.793	18.429	-12.743	-12.743	0.000	0.000	0.000	0.000
88	C	90	ILE	0	-0.036	-0.014	19.028	-0.461	-0.461	0.000	0.000	0.000	0.000
89	C	91	ILE	0	0.011	-0.003	13.301	-0.310	-0.310	0.000	0.000	0.000	0.000
90	C	92	THR	0	-0.025	-0.008	17.016	0.458	0.458	0.000	0.000	0.000	0.000
91	C	93	VAL	0	0.040	0.003	13.248	-0.745	-0.745	0.000	0.000	0.000	0.000
92	C	94	GLY	0	0.051	0.029	15.691	0.365	0.365	0.000	0.000	0.000	0.000
93	C	95	GLY	0	-0.008	0.014	16.790	0.508	0.508	0.000	0.000	0.000	0.000
94	C	96	ILE	0	-0.003	0.007	18.791	0.648	0.648	0.000	0.000	0.000	0.000
95	C	97	THR	0	0.009	0.003	19.260	-0.408	-0.408	0.000	0.000	0.000	0.000
96	C	98	VAL	0	-0.029	-0.011	16.581	0.425	0.425	0.000	0.000	0.000	0.000
97	C	99	THR	0	-0.001	0.009	18.880	-0.019	-0.019	0.000	0.000	0.000	0.000
98	C	100	GLN	0	-0.008	-0.008	12.772	-0.030	-0.030	0.000	0.000	0.000	0.000
99	C	101	MET	0	-0.041	-0.023	14.331	0.806	0.806	0.000	0.000	0.000	0.000
100	C	102	PHE	0	-0.016	-0.009	11.919	-1.417	-1.417	0.000	0.000	0.000	0.000
101	C	103	GLY	0	0.001	-0.005	10.975	1.131	1.131	0.000	0.000	0.000	0.000
102	C	104	GLU	-1	-0.724	-0.810	11.212	-15.656	-15.656	0.000	0.000	0.000	0.000
103	C	105	VAL	0	-0.050	-0.017	8.151	0.374	0.374	0.000	0.000	0.000	0.000
104	C	106	THR	0	0.050	0.006	11.496	0.594	0.594	0.000	0.000	0.000	0.000
105	C	107	GLU	-1	-0.873	-0.895	12.364	-15.919	-15.919	0.000	0.000	0.000	0.000
106	C	108	MET	0	0.029	0.015	7.257	-1.085	-1.085	0.000	0.000	0.000	0.000
107	C	109	PRO	0	-0.003	-0.007	8.468	1.050	1.050	0.000	0.000	0.000	0.000
108	C	110	ALA	0	0.031	0.015	7.893	-1.220	-1.220	0.000	0.000	0.000	0.000
109	C	111	LEU	0	-0.009	0.020	6.593	-0.374	-0.374	0.000	0.000	0.000	0.000
110	C	112	PRO	0	0.029	-0.005	2.488	-0.094	1.063	0.386	-0.363	-1.181	0.001
111	C	113	PHE	0	0.023	-0.007	3.410	-3.174	-1.680	0.046	-0.355	-1.185	-0.001
112	C	114	MET	0	-0.031	0.001	4.909	0.293	0.362	-0.001	-0.005	-0.064	0.000
113	C	115	LEU	0	-0.034	-0.009	2.589	0.779	1.442	0.586	-0.296	-0.954	-0.001
114	C	116	ALA	0	-0.025	0.005	2.300	-4.105	-2.353	2.262	-1.580	-2.435	-0.019
115	C	117	GLU	-1	-0.829	-0.876	3.146	-15.530	-16.154	0.156	0.817	-0.348	-0.001
116	C	118	PHE	0	-0.067	-0.035	2.613	-8.602	-2.654	2.951	-2.143	-6.756	0.007
117	C	119	ASP	-1	-0.794	-0.902	6.352	-19.727	-19.727	0.000	0.000	0.000	0.000
118	C	120	GLY	0	0.012	-0.008	5.781	0.116	0.116	0.000	0.000	0.000	0.000
119	C	121	VAL	0	-0.076	-0.019	2.166	-2.997	-3.676	4.191	-0.532	-2.980	-0.002
120	C	122	VAL	0	0.009	-0.007	4.514	4.292	4.426	-0.001	-0.017	-0.116	0.000
121	C	123	GLY	0	0.007	0.007	5.789	-3.414	-3.414	0.000	0.000	0.000	0.000
122	C	124	MET	0	-0.051	-0.032	6.517	5.891	5.891	0.000	0.000	0.000	0.000
123	C	125	GLY	0	0.012	0.024	6.513	1.845	1.845	0.000	0.000	0.000	0.000
124	C	126	PHE	0	0.008	0.009	7.080	2.801	2.801	0.000	0.000	0.000	0.000
125	C	127	ILE	0	0.040	0.019	7.053	-1.574	-1.574	0.000	0.000	0.000	0.000
126	C	128	GLU	-1	-0.853	-0.940	7.890	-20.000	-20.000	0.000	0.000	0.000	0.000
127	C	129	GLN	0	-0.052	-0.007	2.087	-3.370	-4.788	7.720	-2.028	-4.274	0.020
128	C	130	ALA	0	-0.005	0.027	3.189	-5.123	-4.046	0.146	-0.498	-0.725	-0.004
129	C	131	ILE	0	-0.007	-0.009	2.306	2.324	2.696	1.069	-0.241	-1.200	0.001
130	C	132	GLY	0	0.025	0.001	5.769	0.426	0.426	0.000	0.000	0.000	0.000
131	C	133	ARG	1	0.875	0.938	8.400	16.705	16.705	0.000	0.000	0.000	0.000
132	C	134	VAL	0	0.000	0.006	9.348	1.119	1.119	0.000	0.000	0.000	0.000
133	C	135	THR	0	0.032	0.009	9.976	-1.193	-1.193	0.000	0.000	0.000	0.000
134	C	136	PRO	0	0.053	0.036	8.499	-0.047	-0.047	0.000	0.000	0.000	0.000
135	C	137	ILE	0	0.047	0.022	10.712	1.355	1.355	0.000	0.000	0.000	0.000
136	C	138	PHE	0	0.002	0.001	12.643	1.268	1.268	0.000	0.000	0.000	0.000
137	C	139	ASP	-1	-0.772	-0.868	12.112	-18.897	-18.897	0.000	0.000	0.000	0.000
138	C	140	ASN	0	-0.011	-0.005	14.809	1.942	1.942	0.000	0.000	0.000	0.000
139	C	141	ILE	0	-0.017	-0.002	15.915	0.988	0.988	0.000	0.000	0.000	0.000
140	C	142	ILE	0	-0.048	-0.019	17.977	0.943	0.943	0.000	0.000	0.000	0.000
141	C	143	SER	0	-0.059	-0.042	18.293	0.926	0.926	0.000	0.000	0.000	0.000
142	C	144	GLN	0	-0.051	-0.037	20.778	0.351	0.351	0.000	0.000	0.000	0.000
143	C	145	GLY	0	0.016	0.019	22.625	0.471	0.471	0.000	0.000	0.000	0.000
144	C	146	VAL	0	-0.067	-0.024	21.921	0.275	0.275	0.000	0.000	0.000	0.000
145	C	147	LEU	0	-0.015	-0.020	18.649	-0.366	-0.366	0.000	0.000	0.000	0.000
146	C	148	LYS	1	0.876	0.946	23.240	12.330	12.330	0.000	0.000	0.000	0.000
147	C	149	GLU	-1	-0.834	-0.909	22.536	-12.318	-12.318	0.000	0.000	0.000	0.000
148	C	150	ASP	-1	-0.775	-0.889	17.041	-17.717	-17.717	0.000	0.000	0.000	0.000
149	C	151	VAL	0	-0.007	-0.012	17.956	-0.340	-0.340	0.000	0.000	0.000	0.000
150	C	152	PHE	0	-0.015	-0.007	10.965	0.433	0.433	0.000	0.000	0.000	0.000
151	C	153	SER	0	0.030	-0.003	12.912	-0.177	-0.177	0.000	0.000	0.000	0.000
152	C	154	PHE	0	-0.031	-0.023	5.771	-0.460	-0.460	0.000	0.000	0.000	0.000
153	C	155	TYR	0	-0.019	-0.024	9.360	0.292	0.292	0.000	0.000	0.000	0.000
154	C	156	TYR	0	-0.029	-0.042	2.449	0.305	1.663	0.408	-0.618	-1.148	-0.002
155	C	157	ASN	0	0.060	0.051	8.034	0.734	0.734	0.000	0.000	0.000	0.000
156	C	158	ARG	1	0.837	0.887	8.677	15.425	15.425	0.000	0.000	0.000	0.000
157	C	159	ASP	-1	-0.825	-0.885	10.183	-14.852	-14.852	0.000	0.000	0.000	0.000
158	C	160	SER	0	-0.007	0.007	10.855	-0.536	-0.536	0.000	0.000	0.000	0.000
159	C	161	GLU	-1	-0.923	-0.964	12.596	-13.205	-13.205	0.000	0.000	0.000	0.000
160	C	162	ASN	0	-0.110	-0.064	14.498	1.030	1.030	0.000	0.000	0.000	0.000
161	C	163	SER	0	0.005	-0.005	15.398	-0.231	-0.231	0.000	0.000	0.000	0.000
162	C	164	GLN	0	-0.062	-0.021	17.954	0.064	0.064	0.000	0.000	0.000	0.000
163	C	165	SER	0	-0.028	-0.036	14.859	0.562	0.562	0.000	0.000	0.000	0.000
164	C	166	LEU	0	-0.001	0.010	12.795	-0.220	-0.220	0.000	0.000	0.000	0.000
165	C	167	GLY	0	0.084	0.045	10.435	-0.266	-0.266	0.000	0.000	0.000	0.000
166	C	168	GLY	0	0.048	-0.002	8.460	-1.203	-1.203	0.000	0.000	0.000	0.000
167	C	169	GLN	0	-0.061	-0.041	9.546	0.754	0.754	0.000	0.000	0.000	0.000
168	C	170	ILE	0	0.003	0.024	7.971	-1.322	-1.322	0.000	0.000	0.000	0.000
169	C	171	VAL	0	-0.027	-0.021	11.317	1.553	1.553	0.000	0.000	0.000	0.000
170	C	172	LEU	0	0.018	0.007	13.501	-0.460	-0.460	0.000	0.000	0.000	0.000
171	C	173	GLY	0	0.020	-0.002	16.360	1.060	1.060	0.000	0.000	0.000	0.000
172	C	174	GLY	0	-0.024	-0.020	17.900	0.996	0.996	0.000	0.000	0.000	0.000
173	C	175	SER	0	-0.014	-0.001	16.752	-0.861	-0.861	0.000	0.000	0.000	0.000
174	C	176	ASP	-1	-0.776	-0.868	16.661	-13.298	-13.298	0.000	0.000	0.000	0.000
175	C	177	PRO	0	0.017	0.016	17.737	-0.350	-0.350	0.000	0.000	0.000	0.000
176	C	178	GLN	0	-0.072	-0.039	18.945	0.771	0.771	0.000	0.000	0.000	0.000
177	C	179	HIS	0	-0.067	-0.036	14.584	0.212	0.212	0.000	0.000	0.000	0.000
178	C	180	TYR	0	0.008	-0.003	15.520	-0.623	-0.623	0.000	0.000	0.000	0.000
179	C	181	GLU	-1	-0.862	-0.911	17.728	-11.178	-11.178	0.000	0.000	0.000	0.000
180	C	182	GLY	0	0.005	0.000	20.355	-0.419	-0.419	0.000	0.000	0.000	0.000
181	C	183	ASN	0	-0.033	-0.019	22.587	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	184	PHE	0	0.014	0.009	16.124	-0.308	-0.308	0.000	0.000	0.000	0.000
183	C	185	HIS	0	-0.058	-0.019	20.009	1.261	1.261	0.000	0.000	0.000	0.000
184	C	186	TYR	0	-0.045	-0.052	18.478	-0.422	-0.422	0.000	0.000	0.000	0.000
185	C	187	ILE	0	-0.041	-0.020	14.610	0.812	0.812	0.000	0.000	0.000	0.000
186	C	188	ASN	0	-0.045	-0.020	15.803	-0.225	-0.225	0.000	0.000	0.000	0.000
187	C	189	LEU	0	-0.016	-0.003	10.553	-0.492	-0.492	0.000	0.000	0.000	0.000
188	C	190	ILE	0	-0.055	-0.027	10.510	1.116	1.116	0.000	0.000	0.000	0.000
189	C	191	LYS	1	0.786	0.888	4.778	18.411	18.540	-0.001	-0.001	-0.127	0.000
190	C	192	THR	0	0.057	0.028	9.686	-0.620	-0.620	0.000	0.000	0.000	0.000
191	C	193	GLY	0	-0.018	-0.018	6.228	-0.580	-0.580	0.000	0.000	0.000	0.000
192	C	194	VAL	0	-0.005	-0.024	2.642	-3.554	-2.519	0.259	-0.239	-1.055	-0.001
193	C	195	TRP	0	0.047	0.018	5.978	4.005	4.005	0.000	0.000	0.000	0.000
194	C	196	GLN	0	-0.058	-0.038	5.819	-0.952	-0.952	0.000	0.000	0.000	0.000
195	C	197	ILE	0	0.036	0.011	8.073	1.991	1.991	0.000	0.000	0.000	0.000
196	C	198	GLN	0	-0.040	-0.035	10.966	-0.324	-0.324	0.000	0.000	0.000	0.000
197	C	199	MET	0	-0.043	-0.011	11.467	-0.192	-0.192	0.000	0.000	0.000	0.000
198	C	200	LYS	1	0.853	0.916	14.258	13.717	13.717	0.000	0.000	0.000	0.000
199	C	201	GLY	0	0.037	0.027	16.684	0.794	0.794	0.000	0.000	0.000	0.000
200	C	202	VAL	0	-0.008	-0.008	14.605	-0.683	-0.683	0.000	0.000	0.000	0.000
201	C	203	SER	0	-0.039	-0.038	17.929	0.619	0.619	0.000	0.000	0.000	0.000
202	C	204	VAL	0	0.037	0.014	20.578	-0.603	-0.603	0.000	0.000	0.000	0.000
203	C	205	GLY	0	0.004	0.011	22.957	0.566	0.566	0.000	0.000	0.000	0.000
204	C	206	SER	0	-0.048	-0.032	25.502	0.093	0.093	0.000	0.000	0.000	0.000
205	C	207	SER	0	-0.005	-0.001	25.944	0.388	0.388	0.000	0.000	0.000	0.000
206	C	208	THR	0	-0.028	-0.028	20.888	-0.302	-0.302	0.000	0.000	0.000	0.000
207	C	209	LEU	0	-0.019	-0.002	21.190	0.447	0.447	0.000	0.000	0.000	0.000
208	C	210	LEU	0	-0.029	-0.015	15.320	-0.054	-0.054	0.000	0.000	0.000	0.000
209	C	215	CYS	0	-0.079	0.003	11.771	-0.759	-0.759	0.000	0.000	0.000	0.000
210	C	212	GLU	-1	-0.762	-0.884	16.059	-12.813	-12.813	0.000	0.000	0.000	0.000
211	C	213	ASP	-1	-0.917	-0.958	14.953	-14.645	-14.645	0.000	0.000	0.000	0.000
212	C	214	GLY	0	-0.014	0.007	16.660	0.258	0.258	0.000	0.000	0.000	0.000
213	C	216	LEU	0	0.025	0.001	8.773	-0.258	-0.258	0.000	0.000	0.000	0.000
214	C	217	ALA	0	0.044	0.015	7.740	-0.620	-0.620	0.000	0.000	0.000	0.000
215	C	218	LEU	0	-0.015	-0.011	2.435	-0.626	0.227	1.306	-0.282	-1.876	0.000
216	C	219	VAL	0	0.011	0.015	5.711	-2.883	-2.883	0.000	0.000	0.000	0.000
217	C	220	ASP	-1	-0.760	-0.871	1.735	-146.814	-147.776	19.060	-9.843	-8.255	-0.122
218	C	221	THR	0	0.026	0.000	4.643	-3.975	-3.564	-0.001	-0.041	-0.370	0.000
219	C	222	GLY	0	0.041	0.032	2.024	5.538	5.826	5.900	-2.433	-3.755	-0.016
220	C	223	ALA	0	-0.039	-0.014	2.026	-31.612	-28.752	10.198	-4.353	-8.707	-0.093
221	C	224	SER	0	-0.015	-0.024	2.154	4.426	7.146	2.343	-1.575	-3.488	-0.009
222	C	225	TYR	0	-0.032	-0.018	3.829	3.979	4.267	0.011	0.031	-0.330	0.000
223	C	226	ILE	0	-0.007	0.018	7.010	-4.118	-4.118	0.000	0.000	0.000	0.000
224	C	227	SER	0	-0.012	-0.018	5.399	0.752	0.752	0.000	0.000	0.000	0.000
225	C	228	GLY	0	0.065	0.029	8.083	-0.033	-0.033	0.000	0.000	0.000	0.000
226	C	229	SER	0	0.058	0.043	9.002	-0.059	-0.059	0.000	0.000	0.000	0.000
227	C	230	THR	0	0.010	-0.031	10.443	0.491	0.491	0.000	0.000	0.000	0.000
228	C	231	SER	0	-0.015	-0.029	13.232	0.128	0.128	0.000	0.000	0.000	0.000
229	C	232	SER	0	-0.075	-0.037	12.838	1.144	1.144	0.000	0.000	0.000	0.000
230	C	233	ILE	0	-0.028	-0.005	11.512	0.237	0.237	0.000	0.000	0.000	0.000
231	C	234	GLU	-1	-0.880	-0.930	14.650	-13.830	-13.830	0.000	0.000	0.000	0.000
232	C	235	LYS	1	0.817	0.908	17.964	13.440	13.440	0.000	0.000	0.000	0.000
233	C	236	LEU	0	0.011	0.000	15.192	0.411	0.411	0.000	0.000	0.000	0.000
234	C	237	MET	0	-0.029	-0.013	15.869	0.563	0.563	0.000	0.000	0.000	0.000
235	C	238	GLU	-1	-0.924	-0.954	19.863	-10.823	-10.823	0.000	0.000	0.000	0.000
236	C	239	ALA	0	-0.054	-0.024	21.289	0.452	0.452	0.000	0.000	0.000	0.000
237	C	240	LEU	0	-0.019	-0.008	18.625	0.092	0.092	0.000	0.000	0.000	0.000
238	C	241	GLY	0	-0.015	0.010	22.981	0.238	0.238	0.000	0.000	0.000	0.000
239	C	242	ALA	0	-0.035	-0.014	20.351	0.244	0.244	0.000	0.000	0.000	0.000
240	C	243	LYS	1	0.786	0.869	21.161	11.822	11.822	0.000	0.000	0.000	0.000
241	C	244	LYS	1	0.823	0.900	14.922	16.114	16.114	0.000	0.000	0.000	0.000
242	C	245	ARG	1	0.767	0.886	14.136	15.660	15.660	0.000	0.000	0.000	0.000
243	C	246	LEU	0	0.008	0.001	14.416	-0.143	-0.143	0.000	0.000	0.000	0.000
244	C	247	PHE	0	0.022	0.007	10.394	-0.174	-0.174	0.000	0.000	0.000	0.000
245	C	248	ASP	-1	-0.740	-0.838	11.269	-17.556	-17.556	0.000	0.000	0.000	0.000
246	C	249	TYR	0	0.054	0.015	12.973	1.352	1.352	0.000	0.000	0.000	0.000
247	C	250	VAL	0	-0.034	-0.014	15.416	-0.289	-0.289	0.000	0.000	0.000	0.000
248	C	251	VAL	0	0.065	0.042	18.086	0.342	0.342	0.000	0.000	0.000	0.000
249	C	252	LYS	1	0.831	0.893	21.007	10.129	10.129	0.000	0.000	0.000	0.000
250	C	290	CYS	0	-0.056	-0.013	17.857	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	254	ASN	0	0.013	0.002	22.809	0.002	0.002	0.000	0.000	0.000	0.000
252	C	255	GLU	-1	-0.796	-0.864	23.893	-10.638	-10.638	0.000	0.000	0.000	0.000
253	C	256	GLY	0	0.028	0.024	20.420	0.003	0.003	0.000	0.000	0.000	0.000
254	C	257	PRO	0	0.065	0.016	20.300	-0.303	-0.303	0.000	0.000	0.000	0.000
255	C	258	THR	0	-0.058	-0.030	21.746	0.126	0.126	0.000	0.000	0.000	0.000
256	C	259	LEU	0	-0.050	-0.001	19.224	0.200	0.200	0.000	0.000	0.000	0.000
257	C	260	PRO	0	0.020	0.016	21.390	-0.068	-0.068	0.000	0.000	0.000	0.000
258	C	261	ASP	-1	-0.812	-0.925	19.878	-13.658	-13.658	0.000	0.000	0.000	0.000
259	C	262	ILE	0	-0.025	-0.003	16.637	0.332	0.332	0.000	0.000	0.000	0.000
260	C	263	SER	0	-0.057	0.000	18.054	-0.482	-0.482	0.000	0.000	0.000	0.000
261	C	264	PHE	0	0.057	0.031	13.258	-0.250	-0.250	0.000	0.000	0.000	0.000
262	C	265	HIS	0	-0.001	-0.022	16.758	0.533	0.533	0.000	0.000	0.000	0.000
263	C	266	LEU	0	0.036	0.026	12.291	-0.117	-0.117	0.000	0.000	0.000	0.000
264	C	267	GLY	0	0.054	0.011	16.314	0.445	0.445	0.000	0.000	0.000	0.000
265	C	268	GLY	0	-0.003	0.006	18.671	0.749	0.749	0.000	0.000	0.000	0.000
266	C	269	LYS	1	0.837	0.909	20.216	13.034	13.034	0.000	0.000	0.000	0.000
267	C	270	GLU	-1	-0.755	-0.848	19.663	-14.667	-14.667	0.000	0.000	0.000	0.000
268	C	271	TYR	0	-0.054	-0.025	16.434	0.434	0.434	0.000	0.000	0.000	0.000
269	C	272	THR	0	0.006	-0.008	17.291	-0.627	-0.627	0.000	0.000	0.000	0.000
270	C	273	LEU	0	-0.058	-0.015	12.507	-0.177	-0.177	0.000	0.000	0.000	0.000
271	C	274	THR	0	0.046	0.001	16.380	0.416	0.416	0.000	0.000	0.000	0.000
272	C	275	SER	0	0.011	-0.007	16.174	-0.872	-0.872	0.000	0.000	0.000	0.000
273	C	276	ALA	0	0.006	-0.004	15.927	-0.548	-0.548	0.000	0.000	0.000	0.000
274	C	277	ASP	-1	-0.748	-0.835	12.829	-16.119	-16.119	0.000	0.000	0.000	0.000
275	C	278	TYR	0	-0.030	-0.037	11.230	-1.588	-1.588	0.000	0.000	0.000	0.000
276	C	279	VAL	0	-0.031	-0.001	12.728	-0.407	-0.407	0.000	0.000	0.000	0.000
277	C	280	PHE	0	0.041	0.028	7.868	0.194	0.194	0.000	0.000	0.000	0.000
278	C	281	GLN	0	0.011	-0.006	14.015	0.288	0.288	0.000	0.000	0.000	0.000
279	C	282	GLU	-1	-0.750	-0.863	15.256	-13.898	-13.898	0.000	0.000	0.000	0.000
280	C	283	SER	0	-0.023	-0.031	18.083	0.562	0.562	0.000	0.000	0.000	0.000
281	C	284	TYR	0	0.088	0.048	21.543	-0.235	-0.235	0.000	0.000	0.000	0.000
282	C	285	SER	0	-0.004	0.007	24.557	0.358	0.358	0.000	0.000	0.000	0.000
283	C	286	SER	0	0.018	0.003	25.811	-0.277	-0.277	0.000	0.000	0.000	0.000
284	C	287	LYS	1	0.904	0.938	27.121	8.692	8.692	0.000	0.000	0.000	0.000
285	C	288	LYS	1	0.859	0.924	17.653	12.610	12.610	0.000	0.000	0.000	0.000
286	C	289	LEU	0	0.015	0.013	19.959	0.138	0.138	0.000	0.000	0.000	0.000
287	C	291	THR	0	0.016	-0.023	12.061	-0.239	-0.239	0.000	0.000	0.000	0.000
288	C	292	LEU	0	0.023	0.021	14.194	0.229	0.229	0.000	0.000	0.000	0.000
289	C	293	ALA	0	0.001	0.006	8.931	-1.019	-1.019	0.000	0.000	0.000	0.000
290	C	294	ILE	0	0.002	0.003	10.087	-2.011	-2.011	0.000	0.000	0.000	0.000
291	C	295	HIS	0	-0.010	-0.011	9.875	0.561	0.561	0.000	0.000	0.000	0.000
292	C	296	ALA	0	0.009	0.008	10.288	-0.547	-0.547	0.000	0.000	0.000	0.000
293	C	297	MET	0	-0.010	-0.001	4.306	-3.776	-3.248	0.014	-0.100	-0.441	0.000
294	C	298	ASP	-1	-0.811	-0.875	7.230	-19.474	-19.474	0.000	0.000	0.000	0.000
295	C	299	ILE	0	-0.025	-0.003	2.268	-1.272	-0.604	2.327	-0.418	-2.577	-0.003
296	C	300	PRO	0	0.023	0.016	4.405	1.372	1.613	-0.001	-0.012	-0.229	0.000
297	C	301	PRO	0	0.020	0.022	5.640	0.057	0.057	0.000	0.000	0.000	0.000
298	C	302	PRO	0	-0.015	-0.006	4.805	-0.587	-0.587	0.000	0.000	0.000	0.000
299	C	303	THR	0	0.010	-0.012	2.373	-5.433	-3.579	2.330	-1.331	-2.853	0.016
300	C	304	GLY	0	0.031	0.035	4.813	-2.421	-2.313	-0.001	-0.008	-0.100	0.000
301	C	305	PRO	0	-0.007	-0.015	6.359	1.039	1.039	0.000	0.000	0.000	0.000
302	C	306	THR	0	-0.033	-0.017	4.208	1.246	1.409	0.000	-0.019	-0.144	0.000
303	C	307	TRP	0	0.037	0.011	6.528	-0.888	-0.888	0.000	0.000	0.000	0.000
304	C	308	ALA	0	-0.029	-0.004	3.877	-1.727	-1.556	0.002	-0.031	-0.142	0.000
305	C	309	LEU	0	-0.013	-0.015	5.907	2.645	2.645	0.000	0.000	0.000	0.000
306	C	310	GLY	0	0.067	0.038	5.269	-1.044	-1.044	0.000	0.000	0.000	0.000
307	C	311	ALA	0	0.003	-0.012	2.384	5.355	5.645	0.664	-0.276	-0.678	-0.001
308	C	312	THR	0	-0.062	-0.045	4.528	2.771	2.811	0.000	-0.018	-0.022	0.000
309	C	313	PHE	0	-0.004	-0.002	7.888	2.319	2.319	0.000	0.000	0.000	0.000
310	C	314	ILE	0	-0.023	-0.014	5.732	1.715	1.715	0.000	0.000	0.000	0.000
311	C	315	ARG	1	0.882	0.962	5.854	23.880	23.880	0.000	0.000	0.000	0.000
312	C	316	LYS	1	0.780	0.891	9.180	16.489	16.489	0.000	0.000	0.000	0.000
313	C	317	PHE	0	-0.033	-0.010	11.598	1.643	1.643	0.000	0.000	0.000	0.000
314	C	318	TYR	0	0.075	0.041	11.502	-1.847	-1.847	0.000	0.000	0.000	0.000
315	C	319	THR	0	-0.026	-0.024	10.475	-0.012	-0.012	0.000	0.000	0.000	0.000
316	C	320	GLU	-1	-0.808	-0.862	12.407	-16.031	-16.031	0.000	0.000	0.000	0.000
317	C	321	PHE	0	0.001	-0.013	9.422	-0.468	-0.468	0.000	0.000	0.000	0.000
318	C	322	ASP	-1	-0.729	-0.850	15.202	-14.471	-14.471	0.000	0.000	0.000	0.000
319	C	323	ARG	1	0.755	0.850	11.254	21.138	21.138	0.000	0.000	0.000	0.000
320	C	324	ARG	1	0.892	0.931	16.264	13.855	13.855	0.000	0.000	0.000	0.000
321	C	325	ASN	0	-0.120	-0.075	19.627	0.891	0.891	0.000	0.000	0.000	0.000
322	C	326	ASN	0	-0.049	-0.019	15.992	-0.140	-0.140	0.000	0.000	0.000	0.000
323	C	327	ARG	1	0.824	0.916	15.802	14.749	14.749	0.000	0.000	0.000	0.000
324	C	328	ILE	0	0.036	0.024	10.296	-0.732	-0.732	0.000	0.000	0.000	0.000
325	C	329	GLY	0	-0.013	-0.016	14.830	1.356	1.356	0.000	0.000	0.000	0.000
326	C	330	PHE	0	-0.003	-0.006	11.825	-1.033	-1.033	0.000	0.000	0.000	0.000
327	C	331	ALA	0	0.016	0.015	15.878	1.147	1.147	0.000	0.000	0.000	0.000
328	C	332	LEU	0	-0.027	-0.009	15.852	-0.908	-0.908	0.000	0.000	0.000	0.000
329	C	333	ALA	0	0.004	-0.015	12.759	0.424	0.424	0.000	0.000	0.000	0.000
330	C	334	ARG	0	-0.083	-0.020	14.712	-1.425	-1.425	0.000	0.000	0.000	0.000

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