FMO DATABASE

FMODB ID: P5N1Z

Calculation Name: 4GJA-B-Xray37

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: 2019-02-14

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	0M3=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5239782.222444
FMO2-HF: Nuclear repulsion	5108663.925629
FMO2-HF: Total energy	-131118.296815
FMO2-MP2: Total energy	-131497.139322

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.
-388.915	-358.335	110.581	-47.850	-93.314	0.219

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.
-388.915	-358.335	110.581	-47.85	-93.314	-0.219

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 : 1 / q_Mulliken : 0.782 / q_NPA : 0.875

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	0.738	0.853	19.138	14.934	14.934	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.049	0.019	17.650	-0.617	-0.617	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.040	0.025	12.964	0.633	0.633	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.013	0.009	15.007	-0.773	-0.773	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.057	-0.021	10.015	-0.652	-0.652	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.015	-0.006	11.388	1.693	1.693	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.035	-0.013	10.441	-3.065	-3.065	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.046	0.022	5.583	1.556	1.556	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.015	-0.002	7.413	-2.046	-2.046	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.824	-0.911	9.354	-20.537	-20.537	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.129	-0.062	4.707	-2.300	-2.186	-0.001	-0.005	-0.109	0.000
12	B	13	GLN	0	0.002	0.006	2.471	-7.362	-5.672	1.758	-0.906	-2.542	-0.006
13	B	14	TYR	0	0.023	0.019	5.391	3.056	3.156	-0.001	-0.002	-0.097	0.000
14	B	15	TYR	0	-0.032	-0.027	7.016	-3.277	-3.277	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.066	0.033	9.013	2.111	2.111	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.987	-0.978	11.169	-16.853	-16.853	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.039	-0.019	11.297	0.053	0.053	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.002	-0.002	14.271	0.343	0.343	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.023	-0.015	12.958	-0.187	-0.187	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.046	0.018	17.571	0.352	0.352	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.091	-0.026	21.061	0.072	0.072	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.046	0.001	24.757	0.335	0.335	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.003	-0.006	20.405	-0.240	-0.240	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.013	0.022	18.519	-0.077	-0.077	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.015	-0.020	16.695	-0.505	-0.505	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.021	0.016	11.922	0.293	0.293	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.872	0.943	10.868	17.820	17.820	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.018	-0.025	7.405	-0.616	-0.616	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.058	0.038	2.495	-1.363	-0.301	1.080	-0.370	-1.772	-0.001
30	B	31	PHE	0	0.003	0.000	4.764	-1.108	-0.977	-0.001	-0.009	-0.122	0.000
31	B	32	ASP	-1	-0.728	-0.813	1.783	-138.981	-139.223	16.007	-8.430	-7.334	-0.095
32	B	33	THR	0	0.000	-0.004	4.511	1.343	1.576	-0.001	-0.028	-0.205	0.000
33	B	34	GLY	0	0.020	0.003	1.983	10.736	9.965	3.550	-1.451	-1.328	-0.010
34	B	35	SER	0	-0.100	-0.077	2.650	10.253	10.414	1.411	0.732	-2.304	-0.014
35	B	36	SER	0	0.025	-0.018	4.481	2.136	2.257	0.000	-0.018	-0.104	0.000
36	B	37	ASN	0	-0.024	-0.014	7.272	2.195	2.195	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.032	0.028	6.706	-2.940	-2.940	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.045	-0.028	3.733	2.542	3.057	0.002	-0.080	-0.437	0.000
39	B	40	VAL	0	0.051	0.036	7.900	-1.570	-1.570	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.040	0.019	10.013	0.458	0.458	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.023	-0.025	12.216	0.824	0.824	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.005	-0.026	15.642	-0.088	-0.088	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.897	0.946	18.692	12.796	12.796	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.082	-0.015	9.866	-0.179	-0.179	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.039	0.021	16.760	0.559	0.559	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.959	0.972	16.104	11.060	11.060	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.024	0.001	16.849	0.166	0.166	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.085	-0.073	11.946	-0.040	-0.040	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.018	-0.009	11.183	-0.276	-0.276	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.087	0.037	7.959	0.281	0.281	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.071	-0.022	13.011	0.821	0.821	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.059	-0.039	11.598	0.816	0.816	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.005	-0.003	6.870	0.697	0.697	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.836	0.915	11.553	15.973	15.973	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.023	-0.014	13.534	-0.768	-0.768	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.042	-0.023	15.345	0.374	0.374	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.799	-0.870	17.072	-11.925	-11.925	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.003	-0.004	20.576	0.088	0.088	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.128	-0.084	21.888	0.410	0.410	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.868	-0.928	23.365	-10.793	-10.793	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.114	-0.062	22.015	0.230	0.230	0.000	0.000	0.000	0.000
62	B	64	SER	0	0.001	-0.010	24.317	0.164	0.164	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.089	-0.063	22.632	0.297	0.297	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.015	-0.005	18.939	0.178	0.178	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.786	0.875	21.823	11.799	11.799	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.001	0.014	19.757	-0.201	-0.201	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.839	0.888	19.557	13.161	13.161	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.054	0.053	20.560	0.243	0.243	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.035	-0.020	18.320	0.249	0.249	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.886	-0.928	16.733	-14.790	-14.790	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.022	-0.016	10.567	-0.485	-0.485	0.000	0.000	0.000	0.000
72	B	74	THR	0	0.024	0.019	9.187	0.246	0.246	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.052	-0.004	6.465	0.149	0.149	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.916	0.951	2.750	26.707	27.537	0.112	-0.121	-0.821	0.000
75	B	77	TYR	0	0.023	0.006	2.400	-18.482	-11.382	7.090	-3.510	-10.679	0.006
76	B	78	SER	0	-0.026	-0.026	1.862	-17.329	-17.462	24.564	-9.162	-15.270	0.037
77	B	79	THR	0	0.030	0.008	2.440	-4.820	-1.526	2.111	0.582	-5.986	0.008
78	B	80	GLY	0	0.050	0.027	4.572	0.898	1.204	0.000	-0.022	-0.283	0.000
79	B	81	THR	0	-0.088	-0.052	5.124	-2.556	-2.435	-0.001	-0.004	-0.116	0.000
80	B	82	VAL	0	0.002	0.026	5.655	1.166	1.166	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.008	-0.024	7.594	-0.934	-0.934	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.053	0.033	11.015	0.159	0.159	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.004	0.008	13.621	0.312	0.312	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.025	-0.008	14.017	-0.575	-0.575	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.074	-0.055	16.001	1.321	1.321	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.015	-0.008	16.802	-0.422	-0.422	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.664	-0.793	18.311	-12.567	-12.567	0.000	0.000	0.000	0.000
88	B	90	ILE	0	0.002	0.003	18.992	-0.413	-0.413	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.009	0.002	13.770	-0.304	-0.304	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.044	-0.021	17.812	0.432	0.432	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.028	0.002	13.571	-0.642	-0.642	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.087	0.048	16.531	0.351	0.351	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.033	0.002	18.355	0.537	0.537	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.002	0.002	19.107	0.674	0.674	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.012	0.011	19.712	-0.491	-0.491	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.030	0.026	16.916	0.439	0.439	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.024	-0.007	19.202	-0.202	-0.202	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.019	-0.012	13.721	0.074	0.074	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.027	0.001	15.850	0.805	0.805	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.010	-0.007	11.887	-1.384	-1.384	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.027	-0.002	10.942	1.130	1.130	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.725	-0.808	11.353	-15.087	-15.087	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.042	-0.016	8.379	0.371	0.371	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.013	-0.032	11.815	0.524	0.524	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.805	-0.871	12.323	-14.843	-14.843	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.005	0.005	6.899	-1.046	-1.046	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.018	0.001	7.887	0.889	0.889	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.039	0.003	7.252	-1.094	-1.094	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.012	0.025	6.656	-0.569	-0.569	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.012	-0.017	2.854	-0.468	0.590	0.156	-0.340	-0.875	0.003
111	B	113	PHE	0	0.035	-0.007	3.139	-3.793	-1.861	0.087	-0.594	-1.425	-0.004
112	B	114	MET	0	-0.026	0.001	4.144	0.021	0.148	-0.001	-0.004	-0.122	0.000
113	B	115	LEU	0	-0.054	-0.016	2.313	0.301	1.058	0.843	-0.363	-1.237	0.001
114	B	116	ALA	0	-0.001	0.021	2.990	-3.980	-2.264	0.369	-0.576	-1.508	-0.002
115	B	117	GLU	-1	-0.796	-0.879	3.743	-16.756	-16.606	0.017	-0.019	-0.148	0.000
116	B	118	PHE	0	-0.039	-0.023	2.812	-4.709	-1.280	2.155	-1.028	-4.556	0.012
117	B	119	ASP	-1	-0.800	-0.896	7.032	-19.393	-19.393	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.016	-0.006	6.771	0.325	0.325	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.059	-0.016	2.169	-2.991	-3.105	3.555	-0.653	-2.788	0.001
120	B	122	VAL	0	0.028	0.003	5.068	3.764	3.856	-0.001	-0.006	-0.086	0.000
121	B	123	GLY	0	-0.014	0.003	6.584	-3.391	-3.391	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.048	-0.027	6.937	5.867	5.867	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.037	0.035	7.376	1.066	1.066	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.030	-0.010	8.103	3.714	3.714	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.042	0.029	10.742	-1.207	-1.207	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.824	-0.913	12.868	-18.815	-18.815	0.000	0.000	0.000	0.000
127	B	129	GLN	0	0.006	0.005	5.623	1.087	1.087	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.014	0.017	9.779	-0.870	-0.870	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.020	-0.009	7.999	2.251	2.251	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.025	-0.002	11.611	0.119	0.119	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.778	0.877	13.570	18.871	18.871	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.005	0.012	12.106	1.010	1.010	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.016	0.007	13.762	-1.223	-1.223	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.025	0.026	11.559	-0.032	-0.032	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.053	0.028	11.843	1.487	1.487	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.023	0.003	13.585	1.239	1.239	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.742	-0.850	14.454	-19.448	-19.448	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.002	-0.009	16.452	1.926	1.926	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.010	0.003	15.704	0.959	0.959	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.033	-0.012	18.824	0.917	0.917	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.047	-0.041	20.829	0.933	0.933	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.077	-0.051	21.464	0.120	0.120	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.014	0.003	24.544	0.507	0.507	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.062	-0.028	22.303	0.337	0.337	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.025	-0.011	19.653	-0.183	-0.183	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.819	0.901	24.270	11.817	11.817	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.807	-0.887	22.061	-12.251	-12.251	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.791	-0.905	18.551	-17.255	-17.255	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.038	-0.025	17.717	-0.372	-0.372	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.016	-0.006	10.555	0.398	0.398	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.015	-0.015	14.776	-0.398	-0.398	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.018	-0.016	8.567	-0.502	-0.502	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.038	-0.048	13.685	0.402	0.402	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.041	-0.036	6.955	0.093	0.093	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.063	0.053	13.664	0.827	0.827	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.834	0.884	13.807	15.702	15.702	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.818	-0.904	12.270	-17.761	-17.761	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.100	-0.049	14.607	0.927	0.927	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.778	-0.864	17.169	-12.064	-12.064	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.101	-0.065	19.885	0.173	0.173	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.026	-0.033	22.744	0.357	0.357	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.092	-0.039	20.241	0.181	0.181	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.018	-0.021	18.583	0.151	0.151	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.014	0.005	17.783	-0.266	-0.266	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.053	0.025	14.537	-0.174	-0.174	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.054	-0.004	13.509	-1.234	-1.234	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.050	-0.040	14.418	0.888	0.888	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.015	0.032	10.330	-1.234	-1.234	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.050	-0.026	13.675	1.520	1.520	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.023	0.008	12.985	-0.844	-0.844	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.045	0.007	16.907	1.093	1.093	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.037	-0.024	19.718	0.668	0.668	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.025	-0.020	18.965	-0.856	-0.856	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.799	-0.893	20.604	-13.459	-13.459	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.006	0.003	22.509	-0.230	-0.230	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.032	0.006	23.939	0.622	0.622	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.041	-0.025	20.000	0.305	0.305	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.010	-0.011	21.114	-0.556	-0.556	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.873	-0.912	22.963	-11.153	-11.153	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.041	-0.023	24.913	-0.283	-0.283	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.032	-0.028	25.793	-0.015	-0.015	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.008	0.011	18.640	-0.164	-0.164	0.000	0.000	0.000	0.000
183	B	185	HIS	0	0.005	0.025	21.003	1.182	1.182	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.024	-0.036	19.579	-0.545	-0.545	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.060	-0.030	17.120	0.784	0.784	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.032	-0.018	17.531	-0.245	-0.245	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.019	-0.011	12.668	-0.177	-0.177	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.046	-0.010	13.387	1.047	1.047	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.813	0.907	8.114	19.987	19.987	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.006	-0.019	12.666	-1.211	-1.211	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.021	-0.017	11.819	0.165	0.165	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.014	-0.008	6.235	-1.537	-1.537	0.000	0.000	0.000	0.000
193	B	195	TRP	0	-0.006	0.002	7.603	3.415	3.415	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.013	-0.011	7.921	-0.744	-0.744	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.035	0.019	10.647	1.847	1.847	0.000	0.000	0.000	0.000
196	B	198	GLN	0	-0.021	-0.036	13.711	0.099	0.099	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.005	0.011	12.917	-0.208	-0.208	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.893	0.944	16.714	12.669	12.669	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.036	0.013	18.455	0.718	0.718	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.015	-0.023	15.603	-0.709	-0.709	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.004	-0.011	19.012	0.684	0.684	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.027	0.013	21.310	-0.671	-0.671	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.018	0.020	23.813	0.554	0.554	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.103	-0.055	26.997	0.199	0.199	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.025	-0.014	26.836	0.174	0.174	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.045	-0.040	22.119	-0.170	-0.170	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.043	-0.015	21.579	0.426	0.426	0.000	0.000	0.000	0.000
208	B	210	LEU	0	-0.027	-0.013	16.811	0.025	0.025	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.034	0.035	13.828	-0.683	-0.683	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.776	-0.895	17.632	-12.400	-12.400	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.925	-0.963	16.334	-14.073	-14.073	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.028	-0.005	18.828	0.177	0.177	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.003	-0.018	10.470	-0.260	-0.260	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.038	0.020	10.133	-0.651	-0.651	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.040	-0.015	3.943	0.219	0.856	0.016	-0.109	-0.544	0.000
216	B	219	VAL	0	0.040	0.019	8.004	-0.244	-0.244	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.811	-0.885	1.854	-147.007	-147.173	17.287	-8.889	-8.231	-0.116
218	B	221	THR	0	0.040	-0.005	4.627	-3.126	-2.897	-0.001	-0.013	-0.215	0.000
219	B	222	GLY	0	0.050	0.045	2.471	7.598	8.798	0.883	-0.670	-1.414	-0.002
220	B	223	ALA	0	-0.056	-0.013	1.884	-28.014	-26.449	11.811	-5.856	-7.520	-0.077
221	B	224	SER	0	-0.009	-0.026	3.602	7.256	8.137	0.012	-0.168	-0.725	-0.001
222	B	225	TYR	0	-0.022	-0.012	5.758	4.345	4.345	0.000	0.000	0.000	0.000
223	B	226	ILE	0	-0.002	0.024	7.930	-2.937	-2.937	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.030	-0.023	6.896	0.332	0.332	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.091	0.035	8.814	0.151	0.151	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.049	0.037	9.160	-0.260	-0.260	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.026	-0.030	9.576	0.544	0.544	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.048	-0.016	11.613	0.479	0.479	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.018	-0.004	13.323	0.958	0.958	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.025	-0.005	11.618	0.229	0.229	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.809	-0.876	14.877	-14.746	-14.746	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.863	0.933	17.464	12.841	12.841	0.000	0.000	0.000	0.000
233	B	236	LEU	0	-0.003	-0.004	15.788	0.329	0.329	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.027	-0.015	15.686	0.573	0.573	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-1.014	-0.999	20.107	-10.857	-10.857	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.001	0.001	22.467	0.424	0.424	0.000	0.000	0.000	0.000
237	B	240	LEU	0	0.018	0.019	19.784	0.198	0.198	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.019	0.012	23.623	0.107	0.107	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.002	-0.007	19.815	0.191	0.191	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.817	0.898	20.624	12.313	12.313	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.856	0.930	13.939	15.783	15.783	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.755	0.875	14.540	16.020	16.020	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.048	-0.022	15.401	0.580	0.580	0.000	0.000	0.000	0.000
244	B	247	PHE	0	-0.012	-0.022	12.064	0.170	0.170	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.731	-0.853	12.204	-17.342	-17.342	0.000	0.000	0.000	0.000
246	B	249	TYR	0	-0.005	-0.036	13.266	0.850	0.850	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.034	-0.019	15.913	-0.441	-0.441	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.039	0.031	18.755	0.409	0.409	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.838	0.902	21.153	10.177	10.177	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.056	0.000	17.604	-0.570	-0.570	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.002	-0.012	22.597	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.766	-0.874	24.518	-10.467	-10.467	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.011	0.017	21.621	-0.052	-0.052	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.037	0.005	22.260	-0.306	-0.306	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.083	-0.046	23.986	0.135	0.135	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.022	0.009	20.687	0.267	0.267	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.013	0.012	24.484	-0.055	-0.055	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.794	-0.919	22.685	-14.033	-14.033	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.037	-0.006	18.056	0.316	0.316	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.042	-0.033	19.793	-0.439	-0.439	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.034	0.014	14.638	-0.351	-0.351	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.024	0.021	18.053	-0.304	-0.304	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.011	0.015	14.436	0.153	0.153	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.041	0.018	18.494	0.482	0.482	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.100	-0.062	20.850	0.728	0.728	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.877	0.934	22.213	13.083	13.083	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.724	-0.831	21.419	-14.143	-14.143	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.050	-0.021	18.301	0.338	0.338	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.019	0.003	19.253	-0.663	-0.663	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.058	0.006	15.399	-0.304	-0.304	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.032	-0.004	19.842	0.487	0.487	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.018	-0.009	19.355	-0.943	-0.943	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.013	-0.011	18.671	-0.565	-0.565	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.724	-0.825	16.592	-16.798	-16.798	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.020	-0.035	14.501	-1.770	-1.770	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.018	0.003	15.124	-0.337	-0.337	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.010	0.006	9.242	0.080	0.080	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.014	-0.031	14.640	0.500	0.500	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.763	-0.854	16.696	-11.764	-11.764	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.005	-0.020	18.505	0.842	0.842	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.061	0.019	22.044	-0.368	-0.368	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.002	0.009	24.204	0.429	0.429	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.033	0.007	25.007	-0.266	-0.266	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.888	0.932	26.459	8.970	8.970	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.823	0.904	20.738	11.587	11.587	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.014	0.007	19.818	0.140	0.140	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.042	0.022	12.064	0.541	0.541	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.021	0.022	14.891	0.017	0.017	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.017	0.013	10.928	-1.048	-1.048	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.009	0.006	11.334	-1.885	-1.885	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.014	-0.013	9.099	1.270	1.270	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.007	0.007	10.044	-0.361	-0.361	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.008	-0.018	3.696	-2.767	-1.812	0.152	-0.264	-0.842	-0.003
294	B	298	ASP	-1	-0.834	-0.882	6.048	-18.552	-18.552	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.029	-0.004	2.495	-3.101	-0.501	1.748	-0.901	-3.448	0.007
296	B	300	PRO	0	0.037	0.019	2.758	-0.678	0.990	3.275	-0.986	-3.957	0.006
297	B	301	PRO	0	0.019	0.023	5.123	0.719	0.948	-0.001	-0.005	-0.223	0.000
298	B	302	PRO	0	-0.022	-0.019	5.787	-0.614	-0.614	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.003	-0.008	1.774	-9.240	-12.495	10.541	-3.589	-3.698	0.031
300	B	304	GLY	0	0.010	0.007	4.803	-1.258	-1.136	-0.001	-0.010	-0.111	0.000
301	B	305	PRO	0	-0.019	-0.027	7.036	0.452	0.452	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.059	-0.037	5.843	0.822	0.822	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.070	0.034	7.615	-0.749	-0.749	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.039	-0.006	5.077	-0.766	-0.630	-0.001	-0.003	-0.132	0.000
305	B	309	LEU	0	-0.013	-0.008	7.210	1.255	1.255	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.068	0.030	7.061	-2.273	-2.273	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.000	-0.017	7.504	5.054	5.054	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.048	-0.048	9.457	2.365	2.365	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.001	-0.006	11.591	2.195	2.195	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.017	-0.008	8.511	1.278	1.278	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.838	0.938	9.939	25.094	25.094	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.798	0.906	15.245	16.706	16.706	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.023	-0.012	15.714	1.505	1.505	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.070	0.049	15.197	-1.784	-1.784	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.038	-0.032	12.158	0.319	0.319	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.790	-0.848	14.959	-15.943	-15.943	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.009	-0.008	9.727	-0.496	-0.496	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.733	-0.841	14.785	-14.430	-14.430	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.825	0.892	12.900	20.434	20.434	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.901	0.948	16.807	13.053	13.053	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.099	-0.077	20.101	1.361	1.361	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.006	0.006	16.579	-0.038	-0.038	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.768	0.880	17.048	15.551	15.551	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.036	0.020	11.502	-0.954	-0.954	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.010	-0.013	15.679	1.381	1.381	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.006	0.000	13.209	-0.986	-0.986	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.036	0.024	18.229	1.061	1.061	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.023	-0.003	19.648	-0.865	-0.865	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.010	-0.008	18.310	0.346	0.346	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.031	0.003	20.480	-2.439	-2.439	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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