FMO DATABASE

FMODB ID: MM4KZ

Calculation Name: 4GJC-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-5-{[(4-methylphenyl)sulfonyl]amino}-n-(9h-xanthen-9-ylmethyl)piperidine-3-carboxamide

ligand 3-letter code: 0MJ

PDB ID: 4GJC

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5242883.947108
FMO2-HF: Nuclear repulsion	5111692.549609
FMO2-HF: Total energy	-131191.397499
FMO2-MP2: Total energy	-131570.347194

3D Structure

Snapshot

Ligand structure

0MJ

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.
-162.906	-133.886	104.941	-42.312	-91.655	0.044

Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0MJ )

Summations of interaction energy for fragment #331(A:1001:0MJ )

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.
-162.906	-133.886	104.941	-42.312	-91.655	-0.044

Interaction energy analysis for fragmet #331(A:1001:0MJ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.040

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	2	SER	1	0.782	0.886	20.324	0.910	0.910	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.039	0.013	18.857	-0.039	-0.039	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.030	0.026	13.996	0.107	0.107	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.010	0.004	15.959	-0.149	-0.149	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.052	-0.024	10.783	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.011	-0.005	11.888	0.275	0.275	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.034	-0.007	10.471	-0.680	-0.680	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.056	0.028	5.663	0.566	0.566	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.008	0.000	6.374	-0.472	-0.472	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.809	-0.905	9.614	-2.248	-2.248	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.116	-0.063	4.783	-0.686	-0.574	-0.001	-0.005	-0.106	0.000
12	A	13	GLN	0	-0.015	-0.007	2.590	-3.376	-1.831	1.204	-0.700	-2.050	-0.006
13	A	14	TYR	0	0.019	0.018	5.438	1.116	1.116	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.018	-0.024	7.673	-0.665	-0.665	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.055	0.026	9.740	0.293	0.293	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.985	-0.982	12.345	-0.954	-0.954	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.042	-0.019	11.879	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.004	0.008	15.063	0.076	0.076	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.021	-0.019	13.166	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.042	0.023	17.808	0.045	0.045	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.078	-0.022	21.139	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.039	-0.001	24.869	0.036	0.036	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.011	-0.010	21.081	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.026	0.023	18.445	0.017	0.017	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.002	-0.004	17.350	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.017	-0.011	12.032	0.076	0.076	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.878	0.940	11.113	0.893	0.893	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.015	-0.023	8.200	0.306	0.306	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.074	0.048	2.856	-1.294	-0.281	0.156	-0.228	-0.943	0.001
30	A	31	PHE	0	-0.018	-0.013	5.794	0.364	0.364	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.722	-0.836	2.672	-14.921	-13.659	8.123	-3.514	-5.872	-0.037
32	A	33	THR	0	-0.020	-0.018	5.232	0.789	0.909	-0.001	-0.012	-0.107	0.000
33	A	34	GLY	0	0.025	0.015	2.093	2.233	2.139	2.334	-1.042	-1.198	-0.002
34	A	35	SER	0	-0.088	-0.067	2.650	2.695	3.228	1.406	0.385	-2.324	-0.010
35	A	36	SER	0	0.031	-0.023	4.409	-0.025	0.117	0.000	-0.021	-0.121	0.000
36	A	37	ASN	0	-0.036	-0.020	7.375	0.398	0.398	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.041	0.029	7.155	-0.588	-0.588	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.022	-0.015	2.953	-0.420	0.806	0.071	-0.329	-0.967	0.002
39	A	40	VAL	0	0.039	0.029	7.816	-0.150	-0.150	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.037	0.022	9.323	0.099	0.099	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.001	0.000	11.301	-0.129	-0.129	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.020	-0.043	14.766	0.055	0.055	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.885	0.942	17.735	0.033	0.033	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.074	-0.019	10.022	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.007	0.009	15.970	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.911	0.936	16.273	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.012	0.000	17.241	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.055	-0.047	11.639	0.084	0.084	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.005	-0.011	11.341	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.097	0.041	8.161	-0.124	-0.124	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.067	-0.030	13.026	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.046	-0.027	11.385	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.011	0.021	6.895	0.148	0.148	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.797	0.887	12.097	0.730	0.730	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.048	-0.030	13.513	0.064	0.064	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.014	-0.006	15.142	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.788	-0.866	16.770	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.011	-0.014	20.025	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.079	-0.052	21.774	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.919	-0.941	23.130	-0.163	-0.163	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.086	-0.072	22.100	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.035	-0.019	24.252	0.021	0.021	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.047	-0.039	23.105	0.009	0.009	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.037	-0.014	18.750	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.817	0.893	21.760	0.267	0.267	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.033	0.053	18.769	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.837	0.888	18.927	0.007	0.007	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.016	0.021	20.963	0.021	0.021	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.044	-0.033	17.429	0.021	0.021	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.868	-0.926	16.133	0.259	0.259	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.061	-0.035	10.530	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.020	-0.017	8.832	0.023	0.023	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.049	-0.010	5.788	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.951	0.966	3.285	-0.436	0.165	0.021	-0.078	-0.544	0.000
75	A	77	TYR	0	0.046	0.016	2.109	-17.648	-9.159	8.264	-4.282	-12.471	0.008
76	A	78	SER	0	-0.033	-0.022	1.810	-23.611	-25.680	22.783	-8.255	-12.460	0.060
77	A	79	THR	0	0.018	0.010	2.456	-11.694	-7.481	2.223	-0.947	-5.490	0.014
78	A	80	GLY	0	0.034	0.010	4.828	-4.140	-3.740	-0.001	-0.023	-0.376	0.000
79	A	81	THR	0	-0.087	-0.048	5.169	-0.645	-0.463	-0.001	-0.011	-0.170	0.000
80	A	82	VAL	0	0.022	0.028	5.079	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.014	-0.028	7.581	-0.248	-0.248	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.053	0.030	11.158	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.009	0.010	13.085	0.011	0.011	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.054	-0.014	13.259	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.029	-0.028	15.565	0.065	0.065	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.010	-0.014	16.493	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.716	-0.804	18.533	-0.274	-0.274	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.001	-0.007	19.531	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.008	0.007	14.033	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.041	-0.025	18.036	0.024	0.024	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.038	0.010	14.104	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.065	0.037	17.071	0.031	0.031	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.036	-0.020	19.328	0.065	0.065	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.017	-0.003	19.385	0.081	0.081	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.013	0.016	19.842	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.039	0.025	17.253	0.038	0.038	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.024	-0.003	19.279	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.018	0.013	13.860	0.060	0.060	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.016	-0.002	15.449	0.073	0.073	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.019	-0.013	11.679	-0.137	-0.137	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.011	-0.002	10.684	0.126	0.126	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.721	-0.842	10.989	-0.109	-0.109	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.038	-0.012	7.971	0.050	0.050	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.023	-0.009	11.289	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.856	-0.887	11.526	0.779	0.779	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.007	0.004	6.638	0.092	0.092	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.002	0.009	7.146	-0.287	-0.287	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.026	0.002	7.064	0.152	0.152	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.022	0.012	6.372	-0.324	-0.324	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.023	-0.005	2.448	-2.124	-0.596	1.090	-0.688	-1.930	0.006
111	A	113	PHE	0	0.033	-0.006	2.858	-6.030	-2.451	0.390	-1.207	-2.762	-0.008
112	A	114	MET	0	-0.021	0.004	4.314	-0.559	-0.394	0.000	-0.007	-0.157	0.000
113	A	115	LEU	0	-0.058	-0.019	2.416	-0.613	0.202	0.400	-0.230	-0.986	0.000
114	A	116	ALA	0	-0.024	0.008	2.978	-2.492	-1.202	0.218	-0.417	-1.091	0.002
115	A	117	GLU	-1	-0.776	-0.869	4.237	-0.974	-0.850	0.003	-0.036	-0.092	0.000
116	A	118	PHE	0	-0.075	-0.032	2.668	-5.292	-1.564	3.421	-1.289	-5.860	0.011
117	A	119	ASP	-1	-0.738	-0.858	7.431	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.019	-0.007	6.569	0.516	0.516	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.063	-0.015	2.100	-0.756	-1.248	4.630	-0.934	-3.203	0.006
120	A	122	VAL	0	-0.001	-0.011	5.468	0.630	0.630	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.010	0.014	6.392	-0.785	-0.785	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.066	-0.042	7.230	0.856	0.856	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.038	0.027	7.475	0.309	0.309	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.030	-0.002	8.299	0.017	0.017	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.006	0.022	10.573	0.068	0.068	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.892	-0.958	11.946	0.505	0.505	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.001	0.004	5.425	-0.296	-0.296	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.027	0.011	8.250	-0.213	-0.213	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.009	0.005	6.651	0.263	0.263	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.011	-0.004	10.449	-0.153	-0.153	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.880	0.937	13.313	-0.307	-0.307	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.012	0.000	12.770	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.023	0.008	13.642	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.058	0.045	11.717	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.041	0.015	11.889	0.101	0.101	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.020	0.005	13.762	0.073	0.073	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.773	-0.859	15.020	-0.385	-0.385	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.019	-0.020	16.913	0.159	0.159	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.005	0.003	16.135	0.043	0.043	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.025	-0.011	18.040	0.055	0.055	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.101	-0.054	21.495	0.075	0.075	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.060	-0.047	22.308	0.025	0.025	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.007	0.008	24.431	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.063	-0.017	22.190	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.034	-0.018	19.706	-0.087	-0.087	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.858	0.937	22.328	0.681	0.681	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.804	-0.895	22.144	-0.387	-0.387	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.806	-0.880	17.253	-0.596	-0.596	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.015	-0.022	17.597	0.025	0.025	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.004	-0.006	11.074	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.018	-0.006	15.282	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.011	-0.011	9.374	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.051	-0.045	14.160	0.092	0.092	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.021	-0.031	7.315	0.303	0.303	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.044	0.049	14.018	0.226	0.226	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.802	0.855	13.860	1.186	1.186	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.842	-0.921	12.623	-1.781	-1.781	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.059	-0.016	14.956	0.180	0.180	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.852	-0.910	17.868	-0.759	-0.759	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.079	-0.072	19.638	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.020	0.008	16.227	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.125	-0.044	17.803	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.014	-0.030	19.532	0.040	0.040	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.003	0.007	18.130	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.071	0.034	14.368	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.053	0.003	14.128	-0.280	-0.280	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.061	-0.047	15.109	0.209	0.209	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.013	0.033	11.009	-0.192	-0.192	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.045	-0.029	15.319	0.227	0.227	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.031	0.020	14.494	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.046	0.010	18.354	0.108	0.108	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.054	-0.047	20.349	0.115	0.115	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.013	-0.006	19.976	-0.161	-0.161	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.795	-0.872	21.346	-0.893	-0.893	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.011	0.004	23.071	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.040	-0.011	24.961	0.059	0.059	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.041	-0.041	20.539	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.019	-0.009	21.073	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.862	-0.905	22.949	-0.588	-0.588	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.014	0.003	24.387	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.046	-0.032	25.709	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.002	-0.004	18.756	0.011	0.011	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.016	0.002	21.219	0.126	0.126	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.057	-0.056	19.412	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.048	-0.011	16.971	0.091	0.091	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.029	-0.025	17.565	-0.076	-0.076	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.035	-0.018	12.535	0.025	0.025	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.064	-0.017	13.405	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.827	0.912	8.292	-3.809	-3.809	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.017	-0.002	12.707	0.056	0.056	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.048	0.014	12.260	0.214	0.214	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.026	-0.034	6.652	0.504	0.504	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.005	0.003	7.767	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.022	-0.019	7.874	-0.490	-0.490	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.037	0.023	10.756	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.013	-0.013	13.784	0.144	0.144	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.008	0.007	13.269	-0.282	-0.282	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.844	0.906	16.558	-0.115	-0.115	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.099	0.052	18.578	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.018	-0.010	15.646	-0.048	-0.048	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.012	-0.026	19.070	0.082	0.082	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.037	0.018	21.234	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.022	0.025	23.772	0.041	0.041	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.102	-0.061	27.124	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.021	-0.008	27.073	0.025	0.025	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.004	-0.012	22.478	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.045	-0.021	22.234	0.020	0.020	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.032	0.002	16.828	0.057	0.057	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.162	-0.077	13.775	0.078	0.078	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.755	-0.880	17.389	0.630	0.630	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.940	-0.958	19.519	0.674	0.674	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.035	-0.002	18.797	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.009	-0.006	10.186	-0.180	-0.180	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.036	0.019	10.092	0.192	0.192	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.032	-0.010	3.771	-0.272	0.302	0.008	-0.082	-0.500	0.000
216	A	219	VAL	0	0.010	0.004	8.064	-0.592	-0.592	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.811	-0.887	1.777	-30.636	-39.978	22.316	-6.968	-6.006	-0.061
218	A	221	THR	0	0.004	-0.030	4.607	-1.665	-1.498	-0.001	-0.014	-0.152	0.000
219	A	222	GLY	0	0.059	0.055	2.559	1.501	2.402	0.605	-0.290	-1.216	0.000
220	A	223	ALA	0	-0.040	0.000	1.889	-24.888	-24.594	13.545	-6.051	-7.788	-0.075
221	A	224	SER	0	-0.016	-0.030	3.502	2.887	3.677	0.014	-0.085	-0.720	-0.001
222	A	225	TYR	0	-0.035	-0.021	5.517	1.345	1.345	0.000	0.000	0.000	0.000
223	A	226	ILE	0	-0.012	0.020	7.732	-0.571	-0.571	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.019	-0.018	6.678	0.696	0.696	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.085	0.031	9.100	0.172	0.172	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.065	0.044	9.290	0.027	0.027	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.042	-0.043	9.952	-0.333	-0.333	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.013	-0.025	11.960	-0.167	-0.167	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.038	-0.022	13.060	-0.145	-0.145	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.036	-0.027	11.487	-0.185	-0.185	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.874	-0.921	14.630	0.615	0.615	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.907	0.934	17.400	-0.662	-0.662	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.000	0.013	15.557	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.051	-0.031	15.158	-0.123	-0.123	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.951	-0.970	19.502	0.196	0.196	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.017	-0.005	21.829	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.016	-0.003	18.807	-0.062	-0.062	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.005	0.006	22.809	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.023	0.008	19.239	0.008	0.008	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.819	0.891	19.993	0.018	0.018	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.869	0.931	13.958	-0.661	-0.661	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.793	0.880	14.186	0.339	0.339	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.006	0.008	15.379	0.071	0.071	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.000	-0.009	11.211	0.119	0.119	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.699	-0.794	11.194	-0.155	-0.155	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.058	0.012	11.830	0.043	0.043	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.039	-0.014	14.744	-0.176	-0.176	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.057	0.040	17.585	0.084	0.084	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.815	0.876	20.519	0.122	0.122	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.030	-0.003	17.129	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.009	-0.014	22.445	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.788	-0.867	24.349	-0.164	-0.164	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.040	0.038	21.721	0.005	0.005	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.039	0.006	22.414	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.100	-0.056	24.324	0.010	0.010	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.021	0.013	20.302	0.038	0.038	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.024	0.016	23.922	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.819	-0.924	22.716	-0.583	-0.583	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.028	-0.003	17.983	0.093	0.093	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.073	-0.047	19.978	-0.114	-0.114	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.045	0.015	14.627	0.070	0.070	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.007	-0.013	18.068	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.017	0.013	14.754	0.131	0.131	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.035	0.008	18.575	-0.066	-0.066	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.098	-0.061	20.771	0.078	0.078	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.857	0.935	21.533	0.441	0.441	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.742	-0.844	21.515	-0.116	-0.116	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.019	-0.002	18.082	-0.084	-0.084	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.037	0.021	18.959	0.004	0.004	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.055	-0.002	15.058	-0.104	-0.104	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.054	0.008	19.751	0.108	0.108	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.012	-0.013	19.759	-0.123	-0.123	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.001	-0.014	19.326	-0.072	-0.072	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.777	-0.843	17.114	-1.200	-1.200	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.034	-0.048	14.682	-0.281	-0.281	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.030	0.001	15.003	0.026	0.026	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.028	0.016	9.390	0.022	0.022	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.043	-0.043	15.224	0.138	0.138	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.752	-0.848	16.708	-0.503	-0.503	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.022	-0.037	18.489	0.064	0.064	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.049	0.024	22.303	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.009	0.012	24.081	0.056	0.056	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.030	0.008	24.880	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.890	0.932	26.133	0.159	0.159	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.835	0.909	20.395	0.460	0.460	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.010	0.003	19.090	0.012	0.012	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.013	-0.012	11.308	0.082	0.082	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.016	0.014	14.436	-0.096	-0.096	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.002	0.008	10.681	0.024	0.024	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.018	-0.001	11.002	-0.361	-0.361	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.045	-0.026	9.081	0.279	0.279	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.017	0.008	9.928	0.034	0.034	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.022	-0.019	2.889	-1.492	-0.238	0.646	-0.304	-1.596	-0.003
294	A	298	ASP	-1	-0.798	-0.877	6.136	2.591	2.591	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.025	-0.001	2.342	-3.009	-0.451	2.922	-1.311	-4.169	0.014
296	A	300	PRO	0	0.023	0.015	2.690	-4.265	-2.209	3.551	-1.146	-4.461	0.010
297	A	301	PRO	0	0.021	0.023	4.916	2.482	2.756	-0.001	-0.007	-0.266	0.000
298	A	302	PRO	0	0.001	-0.006	5.869	0.003	0.003	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.011	0.004	1.978	-12.603	-11.796	4.605	-2.175	-3.237	0.025
300	A	304	GLY	0	0.009	0.006	4.912	-2.508	-2.379	-0.001	-0.006	-0.122	0.000
301	A	305	PRO	0	-0.014	-0.026	6.953	-0.604	-0.604	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.052	-0.039	5.849	-0.476	-0.476	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.063	0.038	7.483	0.327	0.327	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.023	0.005	5.081	0.695	0.841	-0.001	-0.003	-0.142	0.000
305	A	309	LEU	0	-0.011	-0.007	7.216	-0.434	-0.434	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.089	0.043	6.844	-0.566	-0.566	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.009	-0.020	7.367	1.432	1.432	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.056	-0.045	9.301	0.519	0.519	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.014	-0.007	11.303	0.533	0.533	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.007	-0.004	8.378	0.264	0.264	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.872	0.956	9.863	3.271	3.271	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.821	0.910	15.065	1.239	1.239	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.029	-0.018	15.387	0.290	0.290	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.066	0.045	15.103	-0.234	-0.234	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.034	-0.027	12.045	0.145	0.145	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.808	-0.856	15.051	-0.870	-0.870	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.001	-0.005	9.470	0.106	0.106	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.751	-0.854	14.617	-0.396	-0.396	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.808	0.845	13.459	0.584	0.584	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.810	0.908	17.147	0.380	0.380	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.072	-0.061	20.271	0.112	0.112	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.011	0.012	17.178	0.097	0.097	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.826	0.916	17.163	0.563	0.563	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.049	0.025	11.348	-0.099	-0.099	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.011	-0.008	15.660	0.157	0.157	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.005	-0.004	12.901	-0.149	-0.149	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.003	0.010	18.136	0.157	0.157	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.029	-0.009	19.563	-0.116	-0.116	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.009	-0.008	18.145	0.032	0.032	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.025	0.053	20.310	-0.492	-0.492	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:1001:0MJ )