FMO DATABASE

FMODB ID: 7JQ8K

Calculation Name: 4GJA-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-n-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

ligand 3-letter code: 0M3

PDB ID: 4GJA

Chain ID: B

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	-5239150.141566
FMO2-HF: Nuclear repulsion	5108032.544903
FMO2-HF: Total energy	-131117.596663
FMO2-MP2: Total energy	-131496.440946

3D Structure

Snapshot

Ligand structure

0M3

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.
-154.522	-130.364	104.397	-38.888	-89.674	0.039

Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0M3 )

Summations of interaction energy for fragment #331(B:1001:0M3 )

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.
-154.522	-130.364	104.397	-38.888	-89.674	-0.039

Interaction energy analysis for fragmet #331(B:1001:0M3 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.020

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	B	2	SER	1	0.737	0.852	19.144	0.803	0.803	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.048	0.019	17.655	-0.049	-0.049	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.041	0.025	12.975	0.098	0.098	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.010	0.008	15.015	-0.141	-0.141	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.054	-0.019	10.019	-0.055	-0.055	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.018	-0.007	11.388	0.244	0.244	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.034	-0.012	10.441	-0.644	-0.644	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.044	0.021	5.582	0.406	0.406	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.012	-0.003	7.413	-0.543	-0.543	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.827	-0.913	9.354	-2.169	-2.169	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.128	-0.061	4.707	-0.610	-0.493	-0.001	-0.005	-0.111	0.000
12	B	13	GLN	0	0.008	0.010	2.470	-3.512	-1.874	1.780	-0.895	-2.524	-0.006
13	B	14	TYR	0	0.023	0.018	5.393	0.926	1.023	-0.001	-0.002	-0.094	0.000
14	B	15	TYR	0	-0.028	-0.025	7.024	-0.577	-0.577	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.063	0.031	9.024	0.281	0.281	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.989	-0.979	11.185	-1.018	-1.018	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.037	-0.018	11.310	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.000	-0.003	14.285	0.054	0.054	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.021	-0.014	12.969	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.045	0.018	17.581	0.029	0.029	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.092	-0.027	21.071	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.043	0.000	24.767	0.032	0.032	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.002	-0.006	20.420	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.011	0.021	18.531	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.015	-0.020	16.713	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.021	0.016	11.941	0.068	0.068	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.869	0.942	10.887	0.985	0.985	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.019	-0.025	7.421	0.234	0.234	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.060	0.039	2.499	-1.691	-0.623	1.050	-0.373	-1.745	0.000
30	B	31	PHE	0	-0.010	-0.008	4.775	0.030	0.148	-0.001	-0.009	-0.108	0.000
31	B	32	ASP	-1	-0.723	-0.833	2.646	-9.044	-8.150	6.387	-2.251	-5.030	-0.021
32	B	33	THR	0	-0.023	-0.018	4.790	0.681	0.824	-0.001	-0.022	-0.120	0.000
33	B	34	GLY	0	0.028	0.010	1.996	2.926	2.080	3.425	-1.282	-1.298	-0.006
34	B	35	SER	0	-0.102	-0.077	2.655	3.678	3.078	1.602	1.184	-2.186	-0.010
35	B	36	SER	0	0.015	-0.026	4.484	-0.077	0.053	0.000	-0.020	-0.111	0.000
36	B	37	ASN	0	-0.031	-0.019	7.265	0.316	0.316	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.032	0.028	6.707	-0.462	-0.462	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.044	-0.027	3.737	-0.030	0.476	0.002	-0.086	-0.423	0.000
39	B	40	VAL	0	0.051	0.036	7.911	-0.146	-0.146	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.042	0.019	10.013	0.095	0.095	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.023	-0.025	12.224	-0.058	-0.058	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.006	-0.026	15.650	0.024	0.024	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.894	0.944	18.699	0.117	0.117	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.078	-0.013	9.866	0.002	0.002	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.037	0.020	16.760	-0.028	-0.028	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.959	0.972	16.104	0.150	0.150	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.026	-0.001	16.849	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.085	-0.072	11.946	0.031	0.031	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.016	-0.010	11.183	-0.014	-0.014	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.090	0.039	7.959	-0.064	-0.064	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.074	-0.024	13.011	0.005	0.005	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.062	-0.040	11.598	-0.018	-0.018	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.003	-0.001	6.870	0.117	0.117	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.833	0.914	11.553	0.662	0.662	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.023	-0.014	13.534	0.015	0.015	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.041	-0.022	15.358	-0.028	-0.028	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.800	-0.871	17.085	-0.152	-0.152	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.004	-0.003	20.589	-0.019	-0.019	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.130	-0.085	21.900	0.004	0.004	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.869	-0.929	23.378	-0.261	-0.261	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.113	-0.062	22.025	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.002	-0.011	24.328	0.022	0.022	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.090	-0.063	22.640	0.020	0.020	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.015	-0.005	18.949	0.029	0.029	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.783	0.874	21.831	0.223	0.223	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.000	0.014	19.765	0.017	0.017	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.838	0.888	19.562	0.016	0.016	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.053	0.052	20.567	0.030	0.030	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.035	-0.021	18.322	0.013	0.013	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.888	-0.930	16.734	0.220	0.220	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.022	-0.015	10.571	0.004	0.004	0.000	0.000	0.000	0.000
72	B	74	THR	0	0.021	0.017	9.186	0.023	0.023	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.051	-0.004	6.464	0.070	0.070	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.909	0.947	2.749	-0.977	-0.158	0.113	-0.120	-0.813	0.000
75	B	77	TYR	0	0.038	0.014	2.399	-15.468	-7.992	7.058	-3.640	-10.894	0.011
76	B	78	SER	0	-0.024	-0.022	1.840	-25.453	-25.610	25.354	-9.639	-15.557	0.051
77	B	79	THR	0	0.025	0.006	2.444	-9.156	-5.930	2.225	0.596	-6.047	0.010
78	B	80	GLY	0	0.041	0.020	4.572	-3.321	-3.003	0.000	-0.023	-0.294	0.000
79	B	81	THR	0	-0.087	-0.050	5.121	-0.464	-0.355	-0.001	-0.005	-0.104	0.000
80	B	82	VAL	0	0.001	0.025	5.660	0.020	0.020	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.007	-0.024	7.597	-0.103	-0.103	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.052	0.032	11.018	-0.033	-0.033	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.006	0.006	13.625	0.041	0.041	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.024	-0.007	14.022	-0.062	-0.062	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.076	-0.056	16.007	0.058	0.058	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.015	-0.008	16.808	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.664	-0.793	18.319	-0.320	-0.320	0.000	0.000	0.000	0.000
88	B	90	ILE	0	0.000	0.002	18.999	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.011	0.003	13.777	-0.022	-0.022	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.046	-0.023	17.819	0.033	0.033	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.031	0.004	13.579	-0.072	-0.072	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.088	0.049	16.542	0.040	0.040	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.036	0.000	18.365	0.050	0.050	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.002	0.002	19.114	0.074	0.074	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.010	0.010	19.721	-0.047	-0.047	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.031	0.026	16.921	0.048	0.048	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.026	-0.008	19.207	-0.027	-0.027	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.017	-0.011	13.724	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.029	0.000	15.852	0.036	0.036	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.008	-0.006	11.895	-0.102	-0.102	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.029	-0.001	10.949	0.114	0.114	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.728	-0.809	11.363	-0.251	-0.251	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.038	-0.014	8.385	0.057	0.057	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.009	-0.034	11.821	-0.038	-0.038	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.807	-0.873	12.328	0.165	0.165	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.008	0.006	6.898	0.073	0.073	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.018	0.001	7.887	-0.128	-0.128	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.036	0.001	7.252	0.043	0.043	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.016	0.023	6.656	-0.213	-0.213	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.021	-0.012	2.854	-1.107	-0.046	0.156	-0.344	-0.873	0.003
111	B	113	PHE	0	0.039	-0.005	3.138	-3.140	-1.221	0.089	-0.588	-1.420	-0.003
112	B	114	MET	0	-0.033	-0.003	4.144	-0.306	-0.170	-0.001	-0.004	-0.131	0.000
113	B	115	LEU	0	-0.055	-0.017	2.313	-0.721	0.039	0.848	-0.368	-1.239	0.002
114	B	116	ALA	0	0.005	0.025	2.990	-3.067	-1.357	0.373	-0.580	-1.504	-0.001
115	B	117	GLU	-1	-0.802	-0.882	3.743	-1.038	-0.889	0.017	-0.019	-0.148	0.000
116	B	118	PHE	0	-0.037	-0.022	2.814	-4.951	-1.439	2.131	-1.071	-4.573	0.013
117	B	119	ASP	-1	-0.804	-0.899	7.032	-0.429	-0.429	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.014	-0.008	6.785	0.325	0.325	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.050	-0.010	2.177	-0.922	-0.953	3.531	-0.699	-2.802	0.004
120	B	122	VAL	0	0.018	-0.003	5.077	0.573	0.642	-0.001	-0.005	-0.063	0.000
121	B	123	GLY	0	-0.005	0.008	6.585	-0.647	-0.647	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.057	-0.032	7.583	0.659	0.659	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.045	0.040	7.379	0.156	0.156	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.037	-0.014	8.107	0.075	0.075	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.040	0.028	10.745	0.122	0.122	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.828	-0.916	12.868	0.638	0.638	0.000	0.000	0.000	0.000
127	B	129	GLN	0	0.011	0.008	5.625	-0.682	-0.682	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.013	0.018	9.756	0.037	0.037	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.019	-0.008	8.001	0.141	0.141	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.022	-0.003	11.612	-0.170	-0.170	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.775	0.876	13.570	-0.937	-0.937	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.006	0.011	12.107	-0.030	-0.030	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.014	0.006	13.765	0.028	0.028	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.030	0.028	11.629	-0.083	-0.083	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.052	0.028	11.843	0.087	0.087	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.024	0.004	13.620	0.062	0.062	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.742	-0.850	14.456	-0.175	-0.175	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.001	-0.010	16.453	0.153	0.153	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.011	0.003	15.707	0.042	0.042	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.033	-0.012	19.169	0.041	0.041	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.048	-0.042	20.831	0.071	0.071	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.078	-0.052	21.468	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.016	0.002	24.604	0.012	0.012	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.063	-0.028	22.306	0.002	0.002	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.023	-0.010	19.654	-0.052	-0.052	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.815	0.898	24.286	0.350	0.350	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.807	-0.887	22.689	-0.329	-0.329	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.791	-0.905	18.554	-0.360	-0.360	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.038	-0.025	18.049	0.028	0.028	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.014	-0.005	11.034	-0.016	-0.016	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.014	-0.016	15.020	0.045	0.045	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.013	-0.013	8.565	-0.067	-0.067	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.042	-0.051	13.851	0.090	0.090	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.039	-0.035	6.951	0.213	0.213	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.058	0.051	13.664	0.204	0.204	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.833	0.884	13.808	1.115	1.115	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.817	-0.903	12.270	-1.705	-1.705	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.102	-0.050	14.607	0.167	0.167	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.778	-0.864	17.169	-0.798	-0.798	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.103	-0.065	19.885	0.020	0.020	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.027	-0.034	22.744	0.044	0.044	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.092	-0.039	20.241	0.029	0.029	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.019	-0.022	18.583	0.019	0.019	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.015	0.005	17.788	-0.032	-0.032	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.053	0.025	14.538	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.056	-0.002	13.513	-0.261	-0.261	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.053	-0.041	14.420	0.207	0.207	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.019	0.035	10.331	-0.192	-0.192	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.053	-0.028	13.678	0.213	0.213	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.027	0.010	12.987	-0.024	-0.024	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.043	0.006	16.908	0.100	0.100	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.039	-0.025	20.249	0.023	0.023	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.024	-0.019	19.407	-0.099	-0.099	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.800	-0.893	20.810	-0.815	-0.815	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.005	0.002	22.594	-0.045	-0.045	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.034	0.004	23.940	0.065	0.065	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.040	-0.025	19.999	0.023	0.023	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.008	-0.010	21.038	-0.062	-0.062	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.875	-0.913	22.889	-0.534	-0.534	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.042	-0.024	24.851	0.001	0.001	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.034	-0.028	25.723	-0.019	-0.019	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.009	0.012	18.565	0.000	0.000	0.000	0.000	0.000	0.000
183	B	185	HIS	0	0.003	0.024	20.966	0.058	0.058	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.025	-0.037	19.515	-0.029	-0.029	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.061	-0.030	17.084	0.072	0.072	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.034	-0.019	17.539	-0.079	-0.079	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.016	-0.009	12.677	0.003	0.003	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.049	-0.011	13.387	-0.088	-0.088	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.811	0.905	8.114	-4.787	-4.787	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.004	-0.020	12.666	0.082	0.082	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.022	-0.018	11.819	0.276	0.276	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.019	-0.005	6.235	0.624	0.624	0.000	0.000	0.000	0.000
193	B	195	TRP	0	-0.006	0.002	7.609	-0.061	-0.061	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.011	-0.009	7.920	-0.494	-0.494	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.032	0.017	10.647	-0.081	-0.081	0.000	0.000	0.000	0.000
196	B	198	GLN	0	-0.024	-0.037	13.711	0.069	0.069	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.002	0.012	12.919	-0.324	-0.324	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.891	0.943	16.714	-0.213	-0.213	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.034	0.011	18.455	-0.058	-0.058	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.013	-0.021	15.603	-0.036	-0.036	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.003	-0.012	19.012	0.019	0.019	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.028	0.014	21.310	-0.066	-0.066	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.017	0.020	23.813	0.038	0.038	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.105	-0.056	26.997	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.026	-0.015	26.836	0.021	0.021	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.045	-0.039	22.118	-0.012	-0.012	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.045	-0.017	21.581	0.012	0.012	0.000	0.000	0.000	0.000
208	B	210	LEU	0	-0.027	-0.013	16.814	0.049	0.049	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.031	0.037	13.828	0.050	0.050	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.778	-0.896	17.632	0.522	0.522	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.927	-0.964	16.334	1.164	1.164	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.029	-0.006	18.828	0.026	0.026	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.003	-0.019	10.470	-0.129	-0.129	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.036	0.018	10.133	0.258	0.258	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.033	-0.011	3.942	-0.351	0.292	0.015	-0.111	-0.547	0.000
216	B	219	VAL	0	0.028	0.012	8.004	-0.655	-0.655	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.824	-0.893	1.909	-33.536	-40.161	19.722	-6.278	-6.819	-0.066
218	B	221	THR	0	0.018	-0.018	4.584	-1.634	-1.455	-0.001	-0.016	-0.163	0.000
219	B	222	GLY	0	0.061	0.053	2.442	1.034	2.323	0.860	-0.691	-1.458	0.000
220	B	223	ALA	0	-0.042	-0.001	1.870	-23.301	-22.814	12.096	-5.371	-7.211	-0.068
221	B	224	SER	0	-0.020	-0.033	3.630	2.609	3.459	0.012	-0.156	-0.707	-0.001
222	B	225	TYR	0	-0.027	-0.016	5.758	1.457	1.457	0.000	0.000	0.000	0.000
223	B	226	ILE	0	-0.003	0.024	7.931	-0.417	-0.417	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.027	-0.022	6.896	0.494	0.494	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.089	0.034	8.816	0.341	0.341	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.050	0.038	9.161	-0.182	-0.182	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.025	-0.031	9.577	-0.355	-0.355	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.051	-0.018	11.613	-0.170	-0.170	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.017	-0.005	13.325	-0.165	-0.165	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.023	-0.003	11.618	-0.147	-0.147	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.811	-0.877	14.878	0.234	0.234	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.861	0.932	17.464	-0.530	-0.530	0.000	0.000	0.000	0.000
233	B	236	LEU	0	-0.002	-0.003	15.788	-0.056	-0.056	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.026	-0.014	15.686	-0.102	-0.102	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-1.016	-1.000	20.108	0.184	0.184	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.002	0.000	22.467	-0.037	-0.037	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.019	0.020	19.783	-0.040	-0.040	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.021	0.010	23.622	-0.047	-0.047	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.002	-0.007	19.814	0.025	0.025	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.815	0.897	20.624	0.075	0.075	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.858	0.931	13.938	-0.421	-0.421	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.752	0.874	14.540	0.475	0.475	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.050	-0.023	15.401	0.035	0.035	0.000	0.000	0.000	0.000
244	B	247	PHE	0	-0.010	-0.021	12.063	0.112	0.112	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.727	-0.851	12.204	-0.275	-0.275	0.000	0.000	0.000	0.000
246	B	249	TYR	0	-0.005	-0.035	13.267	0.124	0.124	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.034	-0.019	15.913	-0.154	-0.154	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.039	0.031	18.755	0.079	0.079	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.835	0.901	21.153	0.221	0.221	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.055	0.000	17.604	-0.068	-0.068	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.004	-0.013	22.597	-0.013	-0.013	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.766	-0.874	24.518	-0.261	-0.261	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.009	0.018	21.621	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.037	0.005	22.262	-0.029	-0.029	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.085	-0.047	23.987	0.011	0.011	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.021	0.010	20.689	0.046	0.046	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.012	0.011	24.486	-0.032	-0.032	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.794	-0.919	22.733	-0.598	-0.598	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.037	-0.006	18.058	0.093	0.093	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.043	-0.033	19.806	-0.137	-0.137	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.035	0.015	14.638	0.085	0.085	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.022	0.020	18.053	-0.087	-0.087	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.014	0.017	14.437	0.113	0.113	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.042	0.019	18.494	-0.089	-0.089	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.102	-0.064	20.850	0.055	0.055	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.875	0.933	22.213	0.178	0.178	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.725	-0.831	21.419	0.009	0.009	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.050	-0.020	18.293	-0.065	-0.065	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.018	0.003	19.254	-0.044	-0.044	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.056	0.007	15.403	-0.108	-0.108	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.030	-0.005	19.883	0.084	0.084	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.017	-0.009	19.357	-0.132	-0.132	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.014	-0.012	18.672	-0.095	-0.095	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.723	-0.824	16.593	-1.208	-1.208	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.017	-0.033	14.503	-0.314	-0.314	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.020	0.002	15.126	0.033	0.033	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.014	0.008	9.244	-0.003	-0.003	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.015	-0.032	14.640	0.138	0.138	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.762	-0.854	16.696	-0.585	-0.585	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.007	-0.021	18.505	0.126	0.126	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.061	0.019	22.044	-0.030	-0.030	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.003	0.008	24.204	0.057	0.057	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.033	0.007	25.007	-0.010	-0.010	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.887	0.931	26.459	0.237	0.237	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.822	0.904	20.738	0.534	0.534	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.014	0.007	19.818	0.012	0.012	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.043	0.022	12.064	0.141	0.141	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.019	0.021	14.893	-0.090	-0.090	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.018	0.014	10.930	-0.077	-0.077	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.009	0.007	11.333	-0.353	-0.353	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.015	-0.013	9.098	0.368	0.368	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.003	0.005	10.043	0.138	0.138	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.002	-0.013	3.696	-1.175	-0.265	0.152	-0.245	-0.816	-0.003
294	B	298	ASP	-1	-0.840	-0.886	6.048	2.229	2.229	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.020	0.001	2.497	-2.688	-0.004	1.740	-0.966	-3.458	0.009
296	B	300	PRO	0	0.035	0.018	2.758	-3.641	-1.905	3.271	-1.042	-3.964	0.008
297	B	301	PRO	0	0.014	0.021	5.123	2.757	2.999	-0.001	-0.005	-0.236	0.000
298	B	302	PRO	0	-0.023	-0.020	5.787	0.001	0.001	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.010	-0.004	1.774	-13.880	-16.717	10.399	-3.723	-3.840	0.035
300	B	304	GLY	0	0.010	0.007	4.803	-2.783	-2.667	-0.001	-0.011	-0.104	0.000
301	B	305	PRO	0	-0.025	-0.030	7.036	-0.597	-0.597	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.058	-0.037	5.843	-0.362	-0.362	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.064	0.031	7.618	0.159	0.159	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.030	0.000	5.077	0.847	0.990	-0.001	-0.003	-0.139	0.000
305	B	309	LEU	0	-0.020	-0.013	7.210	-0.540	-0.540	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.079	0.037	7.041	-0.472	-0.472	0.000	0.000	0.000	0.000
307	B	311	ALA	0	-0.003	-0.018	7.532	1.386	1.386	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.051	-0.050	9.483	0.548	0.548	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.003	-0.008	11.574	0.492	0.492	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.014	-0.005	8.454	0.210	0.210	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.838	0.938	9.940	3.019	3.019	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.795	0.904	15.246	1.093	1.093	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.024	-0.013	15.673	0.243	0.243	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.071	0.049	15.139	-0.229	-0.229	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.036	-0.031	12.090	0.168	0.168	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.791	-0.849	14.957	-0.726	-0.726	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.014	-0.005	9.649	0.076	0.076	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.735	-0.842	14.949	-0.235	-0.235	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.829	0.895	12.905	0.173	0.173	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.898	0.946	16.812	0.142	0.142	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.102	-0.079	20.107	0.105	0.105	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.006	0.007	16.586	0.177	0.177	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.766	0.879	17.055	0.470	0.470	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.040	0.024	11.506	-0.079	-0.079	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.012	-0.015	15.674	0.157	0.157	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.003	0.002	13.160	-0.129	-0.129	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.034	0.023	18.173	0.141	0.141	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.024	-0.003	19.590	-0.110	-0.110	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.011	-0.007	18.250	0.028	0.028	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.033	0.002	20.419	-0.400	-0.400	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0M3 )