FMO DATABASE

FMODB ID: X16KZ

Calculation Name: 2V16-O-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: methyl (3r)-1-[(5s,6s,8r)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2h-quinoline-3-carboxylate

ligand 3-letter code: C47

PDB ID: 2V16

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	C47=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5237159.900226
FMO2-HF: Nuclear repulsion	5106288.29158
FMO2-HF: Total energy	-130871.608646
FMO2-MP2: Total energy	-131251.189446

3D Structure

Snapshot

Ligand structure

C47

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.
-424.501	-383.919	112.235	-52.742	-100.083	0.300

Interactive mode: IFIE and PIEDA for fragment #331(O:1327:C47)

Summations of interaction energy for fragment #331(O:1327:C47)

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.
-424.501	-383.919	112.235	-52.742	-100.083	-0.3

Interaction energy analysis for fragmet #331(O:1327:C47)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.701 / q_NPA : 0.806

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	0.864	0.908	18.171	16.075	16.075	0.000	0.000	0.000	0.000
2	O	3	SER	0	-0.020	0.019	15.912	-0.860	-0.860	0.000	0.000	0.000	0.000
3	O	4	VAL	0	0.001	-0.003	12.178	0.851	0.851	0.000	0.000	0.000	0.000
4	O	5	ILE	0	-0.024	-0.022	12.629	-0.916	-0.916	0.000	0.000	0.000	0.000
5	O	6	LEU	0	-0.008	0.009	6.761	-0.522	-0.522	0.000	0.000	0.000	0.000
6	O	7	THR	0	-0.018	0.005	9.096	1.822	1.822	0.000	0.000	0.000	0.000
7	O	8	ASN	0	0.044	0.028	7.397	-2.975	-2.975	0.000	0.000	0.000	0.000
8	O	9	TYR	0	-0.086	-0.063	5.836	1.553	1.553	0.000	0.000	0.000	0.000
9	O	10	MET	0	0.052	0.019	6.791	-0.736	-0.736	0.000	0.000	0.000	0.000
10	O	11	ASP	-1	-0.812	-0.895	6.886	-20.881	-20.881	0.000	0.000	0.000	0.000
11	O	12	THR	0	-0.008	-0.001	4.308	-3.364	-2.885	0.000	-0.039	-0.441	0.000
12	O	13	GLN	0	-0.033	-0.007	2.051	-6.088	-0.980	6.542	-3.867	-7.783	-0.002
13	O	14	TYR	0	0.021	-0.002	3.165	1.123	2.266	0.119	0.023	-1.285	0.001
14	O	15	TYR	0	-0.025	0.006	4.541	-4.279	-4.132	-0.001	-0.017	-0.130	0.000
15	O	16	GLY	0	0.002	-0.033	7.098	1.772	1.772	0.000	0.000	0.000	0.000
16	O	17	GLU	-1	-0.895	-0.939	10.285	-17.402	-17.402	0.000	0.000	0.000	0.000
17	O	18	ILE	0	-0.048	-0.036	12.253	-0.036	-0.036	0.000	0.000	0.000	0.000
18	O	19	GLY	0	-0.034	-0.007	15.132	0.729	0.729	0.000	0.000	0.000	0.000
19	O	20	ILE	0	0.020	0.034	13.605	-0.401	-0.401	0.000	0.000	0.000	0.000
20	O	21	GLY	0	0.073	0.032	17.874	0.406	0.406	0.000	0.000	0.000	0.000
21	O	22	THR	0	-0.133	-0.034	21.497	0.083	0.083	0.000	0.000	0.000	0.000
22	O	23	PRO	0	0.046	-0.005	25.174	0.352	0.352	0.000	0.000	0.000	0.000
23	O	24	PRO	0	-0.046	-0.022	21.188	-0.127	-0.127	0.000	0.000	0.000	0.000
24	O	25	GLN	0	-0.010	-0.015	18.655	-0.019	-0.019	0.000	0.000	0.000	0.000
25	O	26	THR	0	-0.068	-0.039	16.952	-0.405	-0.405	0.000	0.000	0.000	0.000
26	O	27	PHE	0	0.063	0.025	12.487	0.690	0.690	0.000	0.000	0.000	0.000
27	O	28	LYS	1	0.937	1.018	8.928	18.693	18.693	0.000	0.000	0.000	0.000
28	O	29	VAL	0	0.014	-0.007	7.987	-0.114	-0.114	0.000	0.000	0.000	0.000
29	O	30	VAL	0	0.114	0.085	2.900	-1.200	0.585	0.213	-0.423	-1.574	0.000
30	O	31	PHE	0	-0.049	-0.029	5.830	-0.480	-0.480	0.000	0.000	0.000	0.000
31	O	32	ASP	-1	-0.737	-0.841	1.701	-136.232	-138.950	19.474	-8.606	-8.150	-0.103
32	O	33	THR	0	0.044	0.015	5.215	3.357	3.631	-0.001	-0.013	-0.260	0.000
33	O	34	GLY	0	-0.022	-0.020	2.578	6.797	7.907	1.630	-1.217	-1.523	0.010
34	O	35	SER	0	0.033	-0.007	2.091	-5.337	-1.988	5.820	-2.830	-6.340	-0.033
35	O	36	SER	0	-0.036	-0.013	3.992	-0.310	0.026	0.003	-0.052	-0.287	0.000
36	O	37	ASN	0	-0.004	-0.016	4.883	1.345	1.538	-0.001	-0.003	-0.189	0.000
37	O	38	VAL	0	-0.052	0.003	6.510	-3.218	-3.218	0.000	0.000	0.000	0.000
38	O	39	TRP	0	0.045	0.005	4.393	2.791	3.112	-0.001	-0.015	-0.305	0.000
39	O	40	VAL	0	0.102	0.070	8.189	-2.177	-2.177	0.000	0.000	0.000	0.000
40	O	41	PRO	0	0.016	0.005	9.853	0.726	0.726	0.000	0.000	0.000	0.000
41	O	42	SER	0	-0.029	-0.003	12.402	0.925	0.925	0.000	0.000	0.000	0.000
42	O	43	SER	0	0.123	0.020	16.165	-0.108	-0.108	0.000	0.000	0.000	0.000
43	O	44	LYS	1	0.695	0.876	19.105	11.917	11.917	0.000	0.000	0.000	0.000
44	O	52	CYS	0	-0.012	-0.009	9.726	-0.601	-0.601	0.000	0.000	0.000	0.000
45	O	46	SER	0	-0.044	0.010	16.760	0.667	0.667	0.000	0.000	0.000	0.000
46	O	47	ARG	1	1.090	1.021	15.998	10.158	10.158	0.000	0.000	0.000	0.000
47	O	48	LEU	0	-0.112	-0.086	17.428	0.242	0.242	0.000	0.000	0.000	0.000
48	O	49	TYR	0	-0.040	-0.002	12.441	0.010	0.010	0.000	0.000	0.000	0.000
49	O	50	THR	0	0.018	-0.010	11.532	-0.205	-0.205	0.000	0.000	0.000	0.000
50	O	51	ALA	0	0.081	0.037	7.937	0.066	0.066	0.000	0.000	0.000	0.000
51	O	53	VAL	0	-0.058	-0.018	12.584	0.651	0.651	0.000	0.000	0.000	0.000
52	O	54	TYR	0	-0.050	-0.029	10.183	0.642	0.642	0.000	0.000	0.000	0.000
53	O	55	HIS	0	-0.021	0.005	5.658	0.300	0.300	0.000	0.000	0.000	0.000
54	O	56	LYS	1	0.839	0.918	10.745	16.375	16.375	0.000	0.000	0.000	0.000
55	O	57	LEU	0	-0.044	-0.027	13.551	-0.722	-0.722	0.000	0.000	0.000	0.000
56	O	58	PHE	0	0.000	0.009	15.963	0.041	0.041	0.000	0.000	0.000	0.000
57	O	59	ASP	-1	-0.806	-0.882	17.775	-11.672	-11.672	0.000	0.000	0.000	0.000
58	O	60	ALA	0	0.038	0.023	20.743	-0.106	-0.106	0.000	0.000	0.000	0.000
59	O	61	SER	0	-0.028	-0.056	22.779	0.047	0.047	0.000	0.000	0.000	0.000
60	O	62	ASP	-1	-0.826	-0.869	24.513	-11.137	-11.137	0.000	0.000	0.000	0.000
61	O	63	SER	0	-0.092	-0.038	22.439	0.439	0.439	0.000	0.000	0.000	0.000
62	O	64	SER	0	-0.030	-0.050	24.971	0.163	0.163	0.000	0.000	0.000	0.000
63	O	65	SER	0	-0.084	-0.051	24.925	0.182	0.182	0.000	0.000	0.000	0.000
64	O	66	TYR	0	0.004	0.028	19.800	-0.331	-0.331	0.000	0.000	0.000	0.000
65	O	67	LYS	1	0.849	0.910	21.391	12.532	12.532	0.000	0.000	0.000	0.000
66	O	68	HIS	0	0.031	0.015	20.508	-0.601	-0.601	0.000	0.000	0.000	0.000
67	O	69	ASN	0	-0.042	-0.039	16.448	-0.212	-0.212	0.000	0.000	0.000	0.000
68	O	70	GLY	0	0.005	-0.007	17.625	0.478	0.478	0.000	0.000	0.000	0.000
69	O	71	THR	0	-0.036	0.006	12.926	0.412	0.412	0.000	0.000	0.000	0.000
70	O	72	GLU	-1	-0.917	-0.953	12.884	-13.286	-13.286	0.000	0.000	0.000	0.000
71	O	73	LEU	0	-0.001	0.010	7.515	-0.452	-0.452	0.000	0.000	0.000	0.000
72	O	74	THR	0	0.002	-0.031	7.569	0.370	0.370	0.000	0.000	0.000	0.000
73	O	75	LEU	0	-0.012	0.011	3.869	-0.040	0.398	0.006	-0.069	-0.376	0.000
74	O	76	ARG	1	0.894	0.938	2.913	17.929	18.600	0.077	-0.208	-0.540	0.000
75	O	77	TYR	0	0.052	0.028	2.172	-10.149	-4.618	9.430	-3.999	-10.961	-0.008
76	O	78	SER	0	-0.015	-0.012	2.330	-8.344	-4.244	2.670	-2.207	-4.563	0.015
77	O	79	THR	0	-0.008	-0.040	2.486	-5.804	-2.810	1.909	-1.919	-2.984	0.003
78	O	80	GLY	0	0.053	0.085	3.113	-0.827	0.372	0.137	-0.398	-0.938	-0.003
79	O	81	THR	0	-0.082	-0.065	5.342	-0.532	-0.421	-0.001	-0.002	-0.108	0.000
80	O	82	VAL	0	0.013	0.023	6.800	0.673	0.673	0.000	0.000	0.000	0.000
81	O	83	SER	0	-0.068	-0.072	8.005	-0.675	-0.675	0.000	0.000	0.000	0.000
82	O	84	GLY	0	0.067	0.041	10.636	-0.093	-0.093	0.000	0.000	0.000	0.000
83	O	85	PHE	0	-0.050	0.002	12.763	0.211	0.211	0.000	0.000	0.000	0.000
84	O	86	LEU	0	-0.027	-0.004	11.608	-0.777	-0.777	0.000	0.000	0.000	0.000
85	O	87	SER	0	-0.039	-0.039	14.166	0.823	0.823	0.000	0.000	0.000	0.000
86	O	88	GLN	0	0.008	-0.018	15.788	-0.140	-0.140	0.000	0.000	0.000	0.000
87	O	89	ASP	-1	-0.712	-0.823	18.332	-12.592	-12.592	0.000	0.000	0.000	0.000
88	O	90	ILE	0	-0.036	-0.012	19.685	-0.445	-0.445	0.000	0.000	0.000	0.000
89	O	91	ILE	0	-0.003	-0.005	14.464	-0.365	-0.365	0.000	0.000	0.000	0.000
90	O	92	THR	0	-0.056	-0.023	18.227	0.051	0.051	0.000	0.000	0.000	0.000
91	O	93	VAL	0	0.048	0.006	15.228	-0.808	-0.808	0.000	0.000	0.000	0.000
92	O	94	GLY	0	0.046	0.019	17.554	0.013	0.013	0.000	0.000	0.000	0.000
93	O	95	GLY	0	-0.035	-0.023	18.987	0.696	0.696	0.000	0.000	0.000	0.000
94	O	96	ILE	0	-0.031	-0.015	20.180	0.460	0.460	0.000	0.000	0.000	0.000
95	O	97	THR	0	-0.016	-0.008	20.996	-0.669	-0.669	0.000	0.000	0.000	0.000
96	O	98	VAL	0	0.022	0.015	17.919	0.455	0.455	0.000	0.000	0.000	0.000
97	O	99	THR	0	0.017	0.007	20.250	0.028	0.028	0.000	0.000	0.000	0.000
98	O	100	GLN	0	-0.049	-0.030	13.387	-0.965	-0.965	0.000	0.000	0.000	0.000
99	O	101	MET	0	-0.032	-0.020	13.663	0.833	0.833	0.000	0.000	0.000	0.000
100	O	102	PHE	0	-0.033	-0.006	11.475	-1.478	-1.478	0.000	0.000	0.000	0.000
101	O	103	GLY	0	0.031	0.011	10.556	1.114	1.114	0.000	0.000	0.000	0.000
102	O	104	GLU	-1	-0.762	-0.878	11.513	-15.202	-15.202	0.000	0.000	0.000	0.000
103	O	105	VAL	0	-0.049	-0.027	9.085	0.596	0.596	0.000	0.000	0.000	0.000
104	O	106	THR	0	-0.018	-0.054	12.515	0.355	0.355	0.000	0.000	0.000	0.000
105	O	107	GLU	-1	-0.811	-0.856	13.364	-13.998	-13.998	0.000	0.000	0.000	0.000
106	O	108	MET	0	0.006	0.002	7.542	-1.089	-1.089	0.000	0.000	0.000	0.000
107	O	109	PRO	0	-0.033	0.001	7.694	0.952	0.952	0.000	0.000	0.000	0.000
108	O	110	ALA	0	0.031	-0.005	7.189	-0.702	-0.702	0.000	0.000	0.000	0.000
109	O	111	LEU	0	-0.018	0.016	6.017	-0.565	-0.565	0.000	0.000	0.000	0.000
110	O	112	PRO	0	0.024	-0.019	2.434	-3.952	-1.225	1.781	-1.413	-3.094	0.016
111	O	113	PHE	0	0.033	0.005	2.180	-5.731	-1.954	2.491	-2.197	-4.071	0.001
112	O	114	MET	0	-0.012	0.001	3.043	0.334	-0.360	-0.010	1.009	-0.305	0.000
113	O	115	LEU	0	-0.047	-0.016	2.567	0.495	1.544	0.344	-0.219	-1.175	0.002
114	O	116	ALA	0	-0.019	0.002	2.515	-5.916	-3.989	2.795	-1.400	-3.323	-0.004
115	O	117	GLU	-1	-0.866	-0.921	3.210	-15.922	-15.999	0.116	0.271	-0.310	0.001
116	O	118	PHE	0	-0.086	-0.061	2.859	-4.930	-0.850	2.040	-1.453	-4.668	0.007
117	O	119	ASP	-1	-0.804	-0.905	7.171	-18.548	-18.548	0.000	0.000	0.000	0.000
118	O	120	GLY	0	0.041	0.007	7.219	0.647	0.647	0.000	0.000	0.000	0.000
119	O	121	VAL	0	-0.116	-0.060	3.060	-3.004	-2.190	0.094	-0.162	-0.746	0.000
120	O	122	VAL	0	0.064	0.029	5.559	3.508	3.508	0.000	0.000	0.000	0.000
121	O	123	GLY	0	-0.015	0.001	6.492	-3.855	-3.855	0.000	0.000	0.000	0.000
122	O	124	MET	0	-0.032	-0.022	7.132	5.489	5.489	0.000	0.000	0.000	0.000
123	O	125	GLY	0	0.035	0.029	7.300	1.733	1.733	0.000	0.000	0.000	0.000
124	O	126	PHE	0	0.002	-0.003	8.371	2.688	2.688	0.000	0.000	0.000	0.000
125	O	127	ILE	0	0.057	0.028	7.995	-1.301	-1.301	0.000	0.000	0.000	0.000
126	O	128	GLU	-1	-0.826	-0.904	9.194	-20.382	-20.382	0.000	0.000	0.000	0.000
127	O	129	GLN	0	-0.086	-0.044	2.051	1.688	2.473	2.875	-1.192	-2.469	-0.005
128	O	130	ALA	0	0.036	0.032	4.083	-1.823	-1.657	0.001	-0.035	-0.132	0.000
129	O	131	ILE	0	-0.025	-0.005	2.400	1.875	1.879	1.960	-0.273	-1.691	0.002
130	O	132	GLY	0	0.026	0.004	5.090	0.037	0.071	-0.001	-0.002	-0.031	0.000
131	O	133	ARG	1	0.772	0.877	8.270	19.441	19.441	0.000	0.000	0.000	0.000
132	O	134	VAL	0	0.029	0.020	8.948	0.672	0.672	0.000	0.000	0.000	0.000
133	O	135	THR	0	0.003	-0.005	10.050	-1.104	-1.104	0.000	0.000	0.000	0.000
134	O	136	PRO	0	0.029	0.031	8.957	-0.255	-0.255	0.000	0.000	0.000	0.000
135	O	137	ILE	0	0.045	0.021	10.977	1.741	1.741	0.000	0.000	0.000	0.000
136	O	138	PHE	0	0.005	-0.002	13.054	1.390	1.390	0.000	0.000	0.000	0.000
137	O	139	ASP	-1	-0.768	-0.870	12.820	-18.715	-18.715	0.000	0.000	0.000	0.000
138	O	140	ASN	0	0.023	0.003	15.398	1.009	1.009	0.000	0.000	0.000	0.000
139	O	141	ILE	0	-0.030	0.009	16.050	1.146	1.146	0.000	0.000	0.000	0.000
140	O	142	ILE	0	-0.026	-0.012	18.728	0.964	0.964	0.000	0.000	0.000	0.000
141	O	143	SER	0	-0.065	-0.034	19.242	0.881	0.881	0.000	0.000	0.000	0.000
142	O	144	GLN	0	-0.014	-0.005	21.123	0.504	0.504	0.000	0.000	0.000	0.000
143	O	145	GLY	0	0.026	0.014	23.512	0.424	0.424	0.000	0.000	0.000	0.000
144	O	146	VAL	0	-0.019	0.001	23.443	0.394	0.394	0.000	0.000	0.000	0.000
145	O	147	LEU	0	0.012	0.017	19.348	0.453	0.453	0.000	0.000	0.000	0.000
146	O	148	LYS	1	0.809	0.883	23.747	12.500	12.500	0.000	0.000	0.000	0.000
147	O	149	GLU	-1	-0.847	-0.909	21.343	-14.611	-14.611	0.000	0.000	0.000	0.000
148	O	150	ASP	-1	-0.806	-0.916	18.441	-17.298	-17.298	0.000	0.000	0.000	0.000
149	O	151	VAL	0	0.000	-0.005	18.035	-0.694	-0.694	0.000	0.000	0.000	0.000
150	O	152	PHE	0	0.001	-0.002	11.325	0.356	0.356	0.000	0.000	0.000	0.000
151	O	153	SER	0	0.009	-0.001	13.699	-0.500	-0.500	0.000	0.000	0.000	0.000
152	O	154	PHE	0	-0.023	-0.023	6.057	-0.772	-0.772	0.000	0.000	0.000	0.000
153	O	155	TYR	0	-0.006	-0.003	10.166	0.484	0.484	0.000	0.000	0.000	0.000
154	O	156	TYR	0	-0.063	-0.052	2.964	-0.409	0.162	0.024	-0.194	-0.401	-0.001
155	O	157	ASN	0	0.015	0.008	8.815	0.056	0.056	0.000	0.000	0.000	0.000
156	O	158	ARG	1	0.806	0.895	9.661	15.767	15.767	0.000	0.000	0.000	0.000
157	O	159	ASP	-1	-0.928	-0.966	11.214	-16.003	-16.003	0.000	0.000	0.000	0.000
158	O	160	SER	0	-0.058	-0.037	12.745	0.695	0.695	0.000	0.000	0.000	0.000
159	O	161	GLU	-1	-0.812	-0.873	14.591	-15.350	-15.350	0.000	0.000	0.000	0.000
160	O	162	ASN	0	-0.004	-0.007	16.898	-0.061	-0.061	0.000	0.000	0.000	0.000
161	O	163	SER	0	0.044	0.009	17.159	-0.404	-0.404	0.000	0.000	0.000	0.000
162	O	164	GLN	0	-0.031	0.007	17.932	0.089	0.089	0.000	0.000	0.000	0.000
163	O	165	SER	0	-0.052	-0.051	15.862	0.233	0.233	0.000	0.000	0.000	0.000
164	O	166	LEU	0	-0.025	-0.015	14.293	-0.393	-0.393	0.000	0.000	0.000	0.000
165	O	167	GLY	0	0.064	0.055	11.257	-0.375	-0.375	0.000	0.000	0.000	0.000
166	O	168	GLY	0	-0.045	-0.040	9.306	-1.534	-1.534	0.000	0.000	0.000	0.000
167	O	169	GLN	0	0.013	-0.022	10.392	0.560	0.560	0.000	0.000	0.000	0.000
168	O	170	ILE	0	0.020	0.021	7.668	-1.238	-1.238	0.000	0.000	0.000	0.000
169	O	171	VAL	0	-0.063	-0.028	11.648	1.570	1.570	0.000	0.000	0.000	0.000
170	O	172	LEU	0	0.028	0.016	13.409	-0.429	-0.429	0.000	0.000	0.000	0.000
171	O	173	GLY	0	0.012	0.007	16.534	1.081	1.081	0.000	0.000	0.000	0.000
172	O	174	GLY	0	0.009	-0.005	19.708	0.364	0.364	0.000	0.000	0.000	0.000
173	O	175	SER	0	-0.030	-0.029	17.609	-0.848	-0.848	0.000	0.000	0.000	0.000
174	O	176	ASP	-1	-0.774	-0.870	17.465	-13.534	-13.534	0.000	0.000	0.000	0.000
175	O	177	PRO	0	0.017	0.012	18.761	-0.278	-0.278	0.000	0.000	0.000	0.000
176	O	178	GLN	0	-0.068	-0.032	20.184	0.793	0.793	0.000	0.000	0.000	0.000
177	O	179	HIS	0	-0.051	-0.035	15.649	0.317	0.317	0.000	0.000	0.000	0.000
178	O	180	TYR	0	0.032	0.020	16.851	-0.413	-0.413	0.000	0.000	0.000	0.000
179	O	181	GLU	-1	-0.825	-0.892	19.228	-12.738	-12.738	0.000	0.000	0.000	0.000
180	O	182	GLY	0	-0.027	-0.015	21.873	-0.407	-0.407	0.000	0.000	0.000	0.000
181	O	183	ASN	0	-0.084	-0.069	23.747	-0.321	-0.321	0.000	0.000	0.000	0.000
182	O	184	PHE	0	0.071	0.068	16.736	-0.085	-0.085	0.000	0.000	0.000	0.000
183	O	185	HIS	0	-0.029	-0.011	21.015	0.643	0.643	0.000	0.000	0.000	0.000
184	O	186	TYR	0	-0.054	-0.054	19.889	-0.454	-0.454	0.000	0.000	0.000	0.000
185	O	187	ILE	0	-0.044	-0.013	16.151	0.888	0.888	0.000	0.000	0.000	0.000
186	O	188	ASN	0	-0.007	-0.012	17.258	-0.312	-0.312	0.000	0.000	0.000	0.000
187	O	189	LEU	0	0.016	0.006	11.549	-0.818	-0.818	0.000	0.000	0.000	0.000
188	O	190	ILE	0	-0.052	-0.015	12.005	1.429	1.429	0.000	0.000	0.000	0.000
189	O	191	LYS	1	0.827	0.909	7.269	27.643	27.643	0.000	0.000	0.000	0.000
190	O	192	THR	0	0.050	0.007	11.249	-1.295	-1.295	0.000	0.000	0.000	0.000
191	O	193	GLY	0	-0.062	-0.026	8.290	-0.456	-0.456	0.000	0.000	0.000	0.000
192	O	194	VAL	0	0.012	0.014	3.655	-1.646	-1.301	0.003	-0.065	-0.283	0.000
193	O	195	TRP	0	0.010	-0.007	6.397	4.694	4.694	0.000	0.000	0.000	0.000
194	O	196	GLN	0	-0.054	-0.032	7.426	-0.950	-0.950	0.000	0.000	0.000	0.000
195	O	197	ILE	0	0.029	0.014	9.227	2.444	2.444	0.000	0.000	0.000	0.000
196	O	198	GLN	0	-0.036	-0.021	12.343	-0.154	-0.154	0.000	0.000	0.000	0.000
197	O	199	MET	0	-0.002	0.006	12.675	0.384	0.384	0.000	0.000	0.000	0.000
198	O	200	LYS	1	0.847	0.920	15.215	14.256	14.256	0.000	0.000	0.000	0.000
199	O	201	GLY	0	0.058	0.034	17.766	0.937	0.937	0.000	0.000	0.000	0.000
200	O	202	VAL	0	-0.014	0.000	16.604	-0.984	-0.984	0.000	0.000	0.000	0.000
201	O	203	SER	0	-0.016	-0.039	19.331	0.782	0.782	0.000	0.000	0.000	0.000
202	O	204	VAL	0	0.010	0.018	21.864	-0.175	-0.175	0.000	0.000	0.000	0.000
203	O	205	GLY	0	0.015	0.011	23.919	0.623	0.623	0.000	0.000	0.000	0.000
204	O	206	SER	0	-0.058	-0.040	25.996	0.181	0.181	0.000	0.000	0.000	0.000
205	O	207	SER	0	-0.053	-0.034	26.678	0.513	0.513	0.000	0.000	0.000	0.000
206	O	208	THR	0	-0.043	-0.021	22.027	-0.536	-0.536	0.000	0.000	0.000	0.000
207	O	209	LEU	0	-0.011	-0.002	22.278	0.559	0.559	0.000	0.000	0.000	0.000
208	O	210	LEU	0	-0.020	-0.018	17.111	-0.085	-0.085	0.000	0.000	0.000	0.000
209	O	215	CYS	0	-0.136	-0.046	14.310	-0.611	-0.611	0.000	0.000	0.000	0.000
210	O	212	GLU	-1	-0.790	-0.884	17.768	-13.578	-13.578	0.000	0.000	0.000	0.000
211	O	213	ASP	-1	-0.929	-0.942	21.019	-12.304	-12.304	0.000	0.000	0.000	0.000
212	O	214	GLY	0	0.003	-0.024	18.236	-0.175	-0.175	0.000	0.000	0.000	0.000
213	O	216	LEU	0	-0.001	0.000	9.981	-0.412	-0.412	0.000	0.000	0.000	0.000
214	O	217	ALA	0	0.052	0.021	8.946	-0.403	-0.403	0.000	0.000	0.000	0.000
215	O	218	LEU	0	-0.040	-0.024	2.554	0.205	0.858	0.644	-0.197	-1.099	0.000
216	O	219	VAL	0	0.032	0.028	6.525	-1.567	-1.567	0.000	0.000	0.000	0.000
217	O	220	ASP	-1	-0.801	-0.892	1.728	-146.879	-150.369	20.331	-9.276	-7.566	-0.114
218	O	221	THR	0	0.012	-0.005	4.754	-3.783	-3.333	-0.001	-0.036	-0.414	0.000
219	O	222	GLY	0	0.053	0.044	2.285	3.710	4.875	4.259	-2.022	-3.402	-0.014
220	O	223	ALA	0	-0.011	-0.013	1.802	-36.165	-39.744	19.848	-6.011	-10.257	-0.087
221	O	224	SER	0	0.014	-0.015	2.326	3.534	5.221	3.017	-1.535	-3.169	0.015
222	O	225	TYR	0	-0.037	0.014	3.866	2.763	3.132	0.015	-0.077	-0.307	0.001
223	O	226	ILE	0	-0.014	0.007	7.431	-3.952	-3.952	0.000	0.000	0.000	0.000
224	O	227	SER	0	0.005	0.033	7.163	0.742	0.742	0.000	0.000	0.000	0.000
225	O	228	GLY	0	0.011	-0.043	9.069	0.150	0.150	0.000	0.000	0.000	0.000
226	O	229	SER	0	0.027	0.023	10.761	0.303	0.303	0.000	0.000	0.000	0.000
227	O	230	THR	0	0.005	-0.015	11.685	1.175	1.175	0.000	0.000	0.000	0.000
228	O	231	SER	0	-0.024	-0.014	13.849	0.241	0.241	0.000	0.000	0.000	0.000
229	O	232	SER	0	-0.030	-0.035	14.381	0.453	0.453	0.000	0.000	0.000	0.000
230	O	233	ILE	0	0.023	0.033	12.878	0.334	0.334	0.000	0.000	0.000	0.000
231	O	234	GLU	-1	-0.788	-0.881	16.029	-14.922	-14.922	0.000	0.000	0.000	0.000
232	O	235	LYS	1	0.820	0.903	19.383	13.689	13.689	0.000	0.000	0.000	0.000
233	O	236	LEU	0	-0.006	0.003	16.955	0.469	0.469	0.000	0.000	0.000	0.000
234	O	237	MET	0	0.002	-0.001	15.695	0.789	0.789	0.000	0.000	0.000	0.000
235	O	238	GLU	-1	-0.835	-0.896	20.994	-11.455	-11.455	0.000	0.000	0.000	0.000
236	O	239	ALA	0	-0.047	-0.019	23.950	0.494	0.494	0.000	0.000	0.000	0.000
237	O	240	LEU	0	-0.036	-0.017	19.854	0.161	0.161	0.000	0.000	0.000	0.000
238	O	241	GLY	0	0.001	0.008	23.244	0.027	0.027	0.000	0.000	0.000	0.000
239	O	242	ALA	0	-0.017	0.004	19.000	0.113	0.113	0.000	0.000	0.000	0.000
240	O	243	LYS	1	0.776	0.853	19.960	12.726	12.726	0.000	0.000	0.000	0.000
241	O	244	LYS	1	0.920	0.966	15.669	14.676	14.676	0.000	0.000	0.000	0.000
242	O	245	ARG	1	0.783	0.880	13.963	15.510	15.510	0.000	0.000	0.000	0.000
243	O	246	LEU	0	-0.004	-0.004	17.316	0.701	0.701	0.000	0.000	0.000	0.000
244	O	247	PHE	0	-0.005	0.012	12.585	-0.229	-0.229	0.000	0.000	0.000	0.000
245	O	248	ASP	-1	-0.784	-0.876	11.797	-16.023	-16.023	0.000	0.000	0.000	0.000
246	O	249	TYR	0	-0.016	-0.059	12.860	0.370	0.370	0.000	0.000	0.000	0.000
247	O	250	VAL	0	-0.053	-0.014	14.551	-0.122	-0.122	0.000	0.000	0.000	0.000
248	O	251	VAL	0	0.069	0.042	17.379	0.253	0.253	0.000	0.000	0.000	0.000
249	O	252	LYS	1	0.746	0.865	20.485	10.366	10.366	0.000	0.000	0.000	0.000
250	O	290	CYS	0	-0.021	0.018	18.275	0.106	0.106	0.000	0.000	0.000	0.000
251	O	254	ASN	0	0.014	0.025	22.887	0.197	0.197	0.000	0.000	0.000	0.000
252	O	255	GLU	-1	-0.765	-0.889	25.022	-10.191	-10.191	0.000	0.000	0.000	0.000
253	O	256	GLY	0	0.027	0.034	21.337	-0.118	-0.118	0.000	0.000	0.000	0.000
254	O	257	PRO	0	0.014	-0.010	21.544	-0.263	-0.263	0.000	0.000	0.000	0.000
255	O	258	THR	0	-0.092	-0.047	22.674	0.447	0.447	0.000	0.000	0.000	0.000
256	O	259	LEU	0	-0.004	0.024	20.451	0.333	0.333	0.000	0.000	0.000	0.000
257	O	260	PRO	0	-0.009	-0.008	23.639	-0.021	-0.021	0.000	0.000	0.000	0.000
258	O	261	ASP	-1	-0.760	-0.856	20.869	-13.696	-13.696	0.000	0.000	0.000	0.000
259	O	262	ILE	0	-0.034	-0.023	18.034	0.339	0.339	0.000	0.000	0.000	0.000
260	O	263	SER	0	-0.016	0.016	18.832	-0.636	-0.636	0.000	0.000	0.000	0.000
261	O	264	PHE	0	0.012	-0.009	15.096	-0.204	-0.204	0.000	0.000	0.000	0.000
262	O	265	HIS	0	0.030	0.017	18.106	0.181	0.181	0.000	0.000	0.000	0.000
263	O	266	LEU	0	0.005	-0.008	14.754	-0.771	-0.771	0.000	0.000	0.000	0.000
264	O	267	GLY	0	0.023	0.021	17.994	0.555	0.555	0.000	0.000	0.000	0.000
265	O	268	GLY	0	-0.016	-0.005	19.973	0.681	0.681	0.000	0.000	0.000	0.000
266	O	269	LYS	1	0.846	0.914	21.318	13.980	13.980	0.000	0.000	0.000	0.000
267	O	270	GLU	-1	-0.757	-0.845	21.271	-14.443	-14.443	0.000	0.000	0.000	0.000
268	O	271	TYR	0	-0.043	-0.036	17.174	0.307	0.307	0.000	0.000	0.000	0.000
269	O	272	THR	0	-0.021	-0.022	18.160	-0.526	-0.526	0.000	0.000	0.000	0.000
270	O	273	LEU	0	-0.015	0.001	12.539	-0.398	-0.398	0.000	0.000	0.000	0.000
271	O	274	THR	0	-0.012	-0.042	16.715	0.731	0.731	0.000	0.000	0.000	0.000
272	O	275	SER	0	0.003	-0.019	17.276	-0.744	-0.744	0.000	0.000	0.000	0.000
273	O	276	ALA	0	-0.043	-0.029	17.717	-0.336	-0.336	0.000	0.000	0.000	0.000
274	O	277	ASP	-1	-0.788	-0.839	13.889	-16.455	-16.455	0.000	0.000	0.000	0.000
275	O	278	TYR	0	-0.057	-0.043	12.789	-1.313	-1.313	0.000	0.000	0.000	0.000
276	O	279	VAL	0	-0.034	-0.010	14.111	-0.492	-0.492	0.000	0.000	0.000	0.000
277	O	280	PHE	0	0.029	0.025	8.440	0.122	0.122	0.000	0.000	0.000	0.000
278	O	281	GLN	0	-0.005	-0.028	14.677	0.522	0.522	0.000	0.000	0.000	0.000
279	O	282	GLU	-1	-0.759	-0.846	15.931	-13.961	-13.961	0.000	0.000	0.000	0.000
280	O	283	SER	0	-0.019	-0.026	18.490	0.669	0.669	0.000	0.000	0.000	0.000
281	O	284	TYR	0	0.065	0.022	21.500	-0.173	-0.173	0.000	0.000	0.000	0.000
282	O	285	SER	0	0.008	0.001	24.311	0.387	0.387	0.000	0.000	0.000	0.000
283	O	286	SER	0	0.008	-0.016	25.840	-0.143	-0.143	0.000	0.000	0.000	0.000
284	O	287	LYS	1	0.879	0.936	27.696	9.042	9.042	0.000	0.000	0.000	0.000
285	O	288	LYS	1	0.795	0.890	18.884	12.634	12.634	0.000	0.000	0.000	0.000
286	O	289	LEU	0	0.039	0.011	19.917	0.037	0.037	0.000	0.000	0.000	0.000
287	O	291	THR	0	0.027	-0.006	12.916	-0.207	-0.207	0.000	0.000	0.000	0.000
288	O	292	LEU	0	-0.030	-0.010	13.920	0.269	0.269	0.000	0.000	0.000	0.000
289	O	293	ALA	0	0.003	0.022	9.578	-1.047	-1.047	0.000	0.000	0.000	0.000
290	O	294	ILE	0	0.027	0.003	9.891	-2.139	-2.139	0.000	0.000	0.000	0.000
291	O	295	HIS	0	-0.031	-0.024	9.908	1.694	1.694	0.000	0.000	0.000	0.000
292	O	296	ALA	0	0.011	0.012	11.754	-0.843	-0.843	0.000	0.000	0.000	0.000
293	O	297	MET	0	-0.021	-0.023	5.486	-2.432	-2.241	-0.001	-0.010	-0.181	0.000
294	O	298	ASP	-1	-0.814	-0.871	8.269	-19.969	-19.969	0.000	0.000	0.000	0.000
295	O	299	ILE	0	0.007	-0.001	2.347	-1.107	-0.841	1.520	-0.260	-1.526	0.001
296	O	300	PRO	0	0.045	0.010	4.594	1.610	1.837	-0.001	-0.010	-0.216	0.000
297	O	301	PRO	0	0.074	0.033	6.875	-1.159	-1.159	0.000	0.000	0.000	0.000
298	O	302	PRO	0	-0.026	-0.004	6.004	0.305	0.305	0.000	0.000	0.000	0.000
299	O	303	THR	0	-0.046	-0.042	3.748	-2.163	-1.959	0.002	-0.026	-0.180	0.000
300	O	304	GLY	0	0.004	0.034	6.478	-0.986	-0.986	0.000	0.000	0.000	0.000
301	O	305	PRO	0	0.001	-0.010	7.719	1.119	1.119	0.000	0.000	0.000	0.000
302	O	306	THR	0	-0.033	-0.018	5.818	1.499	1.499	0.000	0.000	0.000	0.000
303	O	307	TRP	0	0.024	0.024	7.926	-1.052	-1.052	0.000	0.000	0.000	0.000
304	O	308	ALA	0	-0.013	0.001	4.991	-1.713	-1.713	0.000	0.000	0.000	0.000
305	O	309	LEU	0	0.005	0.000	7.025	2.401	2.401	0.000	0.000	0.000	0.000
306	O	310	GLY	0	0.044	0.024	5.932	-2.263	-2.263	0.000	0.000	0.000	0.000
307	O	311	ALA	0	0.016	-0.009	3.148	4.816	5.131	0.065	-0.094	-0.287	-0.001
308	O	312	THR	0	-0.021	-0.040	5.272	3.084	3.129	-0.001	-0.002	-0.043	0.000
309	O	313	PHE	0	-0.064	-0.044	8.179	2.538	2.538	0.000	0.000	0.000	0.000
310	O	314	ILE	0	0.020	0.024	6.599	0.701	0.701	0.000	0.000	0.000	0.000
311	O	315	ARG	1	0.811	0.902	5.768	26.662	26.662	0.000	0.000	0.000	0.000
312	O	316	LYS	1	0.868	0.935	10.158	17.559	17.559	0.000	0.000	0.000	0.000
313	O	317	PHE	0	-0.040	-0.024	12.453	1.665	1.665	0.000	0.000	0.000	0.000
314	O	318	TYR	0	0.064	0.046	12.366	-1.921	-1.921	0.000	0.000	0.000	0.000
315	O	319	THR	0	-0.018	-0.020	11.127	0.096	0.096	0.000	0.000	0.000	0.000
316	O	320	GLU	-1	-0.820	-0.875	13.185	-16.502	-16.502	0.000	0.000	0.000	0.000
317	O	321	PHE	0	0.015	0.000	9.655	0.002	0.002	0.000	0.000	0.000	0.000
318	O	322	ASP	-1	-0.742	-0.848	15.251	-15.117	-15.117	0.000	0.000	0.000	0.000
319	O	323	ARG	1	0.829	0.893	13.030	20.370	20.370	0.000	0.000	0.000	0.000
320	O	324	ARG	1	0.847	0.919	16.801	15.527	15.527	0.000	0.000	0.000	0.000
321	O	325	ASN	0	-0.111	-0.078	20.259	1.085	1.085	0.000	0.000	0.000	0.000
322	O	326	ASN	0	-0.067	-0.029	15.018	-0.235	-0.235	0.000	0.000	0.000	0.000
323	O	327	ARG	1	0.840	0.918	17.130	15.429	15.429	0.000	0.000	0.000	0.000
324	O	328	ILE	0	0.016	0.007	11.679	-0.729	-0.729	0.000	0.000	0.000	0.000
325	O	329	GLY	0	-0.002	-0.003	16.185	0.944	0.944	0.000	0.000	0.000	0.000
326	O	330	PHE	0	0.022	-0.002	12.159	-1.183	-1.183	0.000	0.000	0.000	0.000
327	O	331	ALA	0	0.025	0.022	16.799	1.184	1.184	0.000	0.000	0.000	0.000
328	O	332	LEU	0	0.006	-0.004	16.630	-0.863	-0.863	0.000	0.000	0.000	0.000
329	O	333	ALA	0	-0.025	-0.009	13.115	-0.036	-0.036	0.000	0.000	0.000	0.000
330	O	334	ARG	0	-0.072	-0.026	15.095	-2.710	-2.710	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(O:1327:C47)