FMO DATABASE

FMODB ID: PZN4N

Calculation Name: 3OQF-B-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indole

ligand 3-letter code: S51

PDB ID: 3OQF

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	S51=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5213933.046
FMO2-HF: Nuclear repulsion	5083403.15668
FMO2-HF: Total energy	-130529.889319
FMO2-MP2: Total energy	-130908.049158

3D Structure

Snapshot

Ligand structure

S51

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.
-339.362	-312.771	88.959	-40.539	-75.015	0.234

Interactive mode: IFIE and PIEDA for fragment #331(B:328:S51)

Summations of interaction energy for fragment #331(B:328:S51)

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.
-339.362	-312.771	88.959	-40.539	-75.015	-0.234

Interaction energy analysis for fragmet #331(B:328:S51)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.765 / q_NPA : 0.912

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	0.744	0.857	19.226	14.994	14.994	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.073	0.034	17.778	-0.538	-0.538	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.020	0.015	12.914	0.544	0.544	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.014	0.009	14.874	-0.683	-0.683	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.057	-0.024	10.132	-0.680	-0.680	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.003	0.003	10.788	1.690	1.690	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.005	-0.005	9.723	-3.022	-3.022	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.058	0.036	5.565	2.244	2.244	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.002	-0.023	7.130	-1.856	-1.856	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.825	-0.907	9.240	-19.345	-19.345	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.109	-0.054	4.795	-2.102	-1.929	-0.001	-0.010	-0.162	0.000
12	B	13	GLN	0	0.001	0.001	1.954	-7.017	-6.239	3.471	-1.038	-3.212	-0.014
13	B	14	TYR	0	0.018	0.004	4.652	3.190	3.349	-0.001	-0.025	-0.134	0.000
14	B	15	TYR	0	-0.048	-0.045	6.690	-3.435	-3.435	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.069	0.038	8.678	2.205	2.205	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.969	-0.973	11.158	-16.904	-16.904	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.045	-0.020	11.054	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.014	0.018	14.389	0.370	0.370	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.032	-0.027	12.963	-0.284	-0.284	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.050	0.025	17.518	0.339	0.339	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.067	-0.012	21.013	0.045	0.045	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.038	-0.006	24.617	0.362	0.362	0.000	0.000	0.000	0.000
23	B	24	PRO	0	0.001	-0.003	20.467	-0.248	-0.248	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.024	0.021	18.628	-0.202	-0.202	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.002	-0.014	16.355	-0.445	-0.445	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.044	-0.021	12.061	0.280	0.280	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.856	0.931	10.418	18.111	18.111	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.022	-0.024	7.532	-0.838	-0.838	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.047	0.030	2.271	-0.931	-0.010	0.894	-0.320	-1.494	-0.001
30	B	31	PHE	0	0.011	0.007	4.985	-0.490	-0.361	-0.001	-0.006	-0.122	0.000
31	B	32	ASP	-1	-0.711	-0.835	1.949	-135.751	-133.310	14.397	-7.621	-9.217	-0.105
32	B	33	THR	0	-0.012	-0.002	4.707	-0.821	-0.645	-0.001	-0.022	-0.153	0.000
33	B	34	GLY	0	0.009	0.006	2.249	8.919	9.594	0.940	-0.750	-0.865	-0.002
34	B	35	SER	0	-0.107	-0.070	3.051	5.297	7.621	0.250	-0.726	-1.848	-0.007
35	B	36	SER	0	0.040	0.018	4.510	2.261	2.336	0.000	-0.012	-0.062	0.000
36	B	37	ASN	0	-0.023	-0.015	6.966	2.787	2.787	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.039	0.034	6.647	-2.988	-2.988	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.048	-0.023	3.768	3.197	3.652	0.001	-0.063	-0.393	0.000
39	B	40	VAL	0	0.053	0.031	8.363	-1.534	-1.534	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.047	0.025	10.690	0.733	0.733	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.025	-0.022	12.600	0.881	0.881	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.029	0.003	15.940	0.254	0.254	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.933	0.957	18.943	13.121	13.121	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.082	-0.017	11.120	-0.087	-0.087	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.030	0.027	17.579	0.543	0.543	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.872	0.909	17.692	12.528	12.528	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.001	0.003	17.927	0.022	0.022	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.059	-0.046	13.067	-0.369	-0.369	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.018	-0.004	11.734	-0.322	-0.322	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.084	0.036	9.144	0.292	0.292	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.060	-0.025	14.313	0.863	0.863	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.053	-0.034	12.077	0.680	0.680	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.014	0.012	7.660	0.774	0.774	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.844	0.916	12.696	15.363	15.363	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.025	-0.005	15.038	-0.731	-0.731	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.028	-0.010	15.877	0.660	0.660	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.856	-0.908	17.614	-11.767	-11.767	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.012	-0.013	21.106	0.040	0.040	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.113	-0.071	22.155	0.378	0.378	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.887	-0.937	23.668	-11.259	-11.259	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.123	-0.071	22.167	0.285	0.285	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.009	-0.018	24.590	0.147	0.147	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.059	-0.043	22.689	0.328	0.328	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.035	-0.029	19.265	-0.116	-0.116	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.818	0.908	21.859	13.087	13.087	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.032	0.043	19.615	-0.181	-0.181	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.838	0.890	19.539	13.183	13.183	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.027	0.028	21.337	0.231	0.231	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.049	-0.031	18.124	0.304	0.304	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.817	-0.883	15.001	-17.354	-17.354	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.005	0.000	10.889	-0.552	-0.552	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.005	-0.030	11.636	-0.055	-0.055	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.039	0.003	6.316	-0.558	-0.558	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.905	0.949	6.815	22.267	22.267	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.045	0.005	2.235	-11.519	-7.548	5.296	-2.087	-7.180	-0.005
76	B	78	SER	0	0.031	-0.003	2.045	2.001	4.629	2.557	-1.544	-3.642	-0.007
77	B	79	THR	0	-0.018	-0.032	1.630	-16.398	-23.780	28.798	-9.659	-11.757	0.036
78	B	80	GLY	0	0.032	0.019	4.058	-1.641	-1.237	0.007	-0.067	-0.345	0.001
79	B	81	THR	0	-0.084	-0.048	6.037	-1.262	-1.262	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.010	0.019	6.389	0.840	0.840	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.014	-0.026	8.690	-0.810	-0.810	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.021	0.004	12.279	-0.098	-0.098	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.006	0.009	13.917	0.604	0.604	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.032	-0.008	14.102	-0.575	-0.575	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.045	-0.042	15.907	1.271	1.271	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.008	-0.015	16.899	-0.291	-0.291	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.708	-0.809	18.252	-12.584	-12.584	0.000	0.000	0.000	0.000
88	B	90	ILE	0	0.001	0.002	18.831	-0.480	-0.480	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.008	-0.002	13.635	-0.215	-0.215	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.039	-0.012	17.380	0.631	0.631	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.048	0.002	13.732	-0.798	-0.798	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.080	0.047	16.308	0.411	0.411	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.024	0.002	18.471	0.548	0.548	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.010	-0.002	18.594	0.673	0.673	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.004	0.000	19.477	-0.366	-0.366	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.016	-0.008	16.406	0.370	0.370	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.015	0.006	18.839	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.013	-0.016	13.379	-0.063	-0.063	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.013	0.005	15.722	0.787	0.787	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.019	-0.003	12.193	-1.366	-1.366	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.041	0.007	11.000	1.185	1.185	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.743	-0.824	11.638	-15.060	-15.060	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.031	-0.010	8.828	0.565	0.565	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.017	-0.014	12.260	0.531	0.531	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.861	-0.893	12.996	-14.507	-14.507	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.017	0.011	8.463	-0.742	-0.742	0.000	0.000	0.000	0.000
107	B	109	PRO	0	0.004	0.007	8.371	0.884	0.884	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.032	0.004	8.185	-1.144	-1.144	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.020	0.011	5.955	-0.703	-0.703	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.031	-0.004	2.400	-0.232	0.997	0.869	-0.535	-1.563	0.002
111	B	113	PHE	0	0.039	-0.003	3.127	-4.288	-2.315	0.092	-0.710	-1.354	-0.007
112	B	114	MET	0	-0.023	0.003	5.306	-0.134	-0.044	-0.001	-0.005	-0.084	0.000
113	B	115	LEU	0	-0.053	-0.017	2.680	0.151	1.275	0.380	-0.272	-1.232	-0.001
114	B	116	ALA	0	0.007	0.028	3.377	-3.813	-2.529	0.055	-0.595	-0.744	-0.005
115	B	117	GLU	-1	-0.780	-0.851	4.153	-16.631	-16.511	0.001	-0.021	-0.101	0.000
116	B	118	PHE	0	-0.029	-0.021	2.604	-2.909	-0.255	0.697	-0.647	-2.704	0.004
117	B	119	ASP	-1	-0.802	-0.893	7.686	-20.090	-20.090	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.006	-0.013	7.256	0.385	0.385	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.051	-0.007	2.197	-3.463	-2.985	3.275	-0.833	-2.920	0.003
120	B	122	VAL	0	0.018	-0.004	4.948	3.715	3.810	-0.001	-0.006	-0.088	0.000
121	B	123	GLY	0	-0.005	0.004	5.566	-3.302	-3.302	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.048	-0.030	6.398	6.172	6.172	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.009	0.024	7.245	2.313	2.313	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.012	-0.008	8.605	2.315	2.315	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.035	0.011	11.416	-1.454	-1.454	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.874	-0.957	13.638	-20.271	-20.271	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.061	-0.037	8.461	-0.582	-0.582	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.018	0.032	8.703	-2.822	-2.822	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.012	0.009	8.037	2.634	2.634	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.026	0.005	11.392	0.296	0.296	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.838	0.913	13.778	18.047	18.047	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.005	0.003	12.846	1.123	1.123	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.022	0.003	13.991	-1.386	-1.386	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.054	0.046	11.115	0.351	0.351	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.047	0.023	11.195	1.532	1.532	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.030	0.009	12.945	1.181	1.181	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.762	-0.846	14.557	-19.739	-19.739	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.001	-0.009	15.845	1.967	1.967	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.017	-0.005	15.428	0.966	0.966	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.011	-0.006	18.009	0.842	0.842	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.082	-0.051	20.662	0.965	0.965	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.041	-0.025	21.703	0.335	0.335	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.005	0.006	23.589	0.378	0.378	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.054	-0.015	21.542	0.276	0.276	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.052	-0.015	19.095	-0.593	-0.593	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.777	0.885	23.159	12.784	12.784	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.795	-0.887	22.445	-12.350	-12.350	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.837	-0.934	19.769	-16.661	-16.661	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.007	-0.016	17.668	-0.490	-0.490	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.033	-0.019	10.642	0.318	0.318	0.000	0.000	0.000	0.000
151	B	153	SER	0	-0.005	-0.017	14.686	-0.990	-0.990	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.012	-0.011	8.202	-0.295	-0.295	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.022	-0.031	13.325	0.400	0.400	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.039	-0.044	6.905	0.150	0.150	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.066	0.059	13.825	0.831	0.831	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.845	0.892	13.589	14.975	14.975	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.846	-0.931	15.229	-13.746	-13.746	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.015	-0.006	11.575	0.192	0.192	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.982	-0.984	13.653	-12.939	-12.939	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.039	-0.018	16.343	0.921	0.921	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.015	-0.013	17.851	-0.438	-0.438	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.033	-0.013	18.812	-0.245	-0.245	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.061	-0.017	17.854	0.092	0.092	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.007	0.003	17.632	-0.201	-0.201	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.043	0.013	13.959	-0.241	-0.241	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.057	-0.004	13.558	-1.113	-1.113	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.045	-0.037	14.253	0.735	0.735	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.013	0.032	9.852	-1.195	-1.195	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.041	-0.027	13.907	1.648	1.648	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.007	0.003	13.466	-0.983	-0.983	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.040	0.004	17.454	1.004	1.004	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.014	0.004	20.061	1.029	1.029	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.007	-0.031	19.611	-1.385	-1.385	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.792	-0.875	20.580	-13.283	-13.283	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.020	0.012	22.016	-0.344	-0.344	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.029	-0.008	24.010	0.511	0.511	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.022	-0.019	19.898	0.302	0.302	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.034	-0.017	20.388	-0.753	-0.753	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.872	-0.909	22.251	-11.107	-11.107	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.002	-0.008	23.946	-0.398	-0.398	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.045	-0.032	25.440	-0.148	-0.148	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.007	0.006	18.599	-0.159	-0.159	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.030	-0.009	21.360	0.874	0.874	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.052	-0.039	20.029	-0.632	-0.632	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.033	-0.013	17.188	0.680	0.680	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.032	-0.019	17.487	-0.386	-0.386	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.044	-0.012	12.871	-0.310	-0.310	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.045	-0.015	14.258	1.094	1.094	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.792	0.890	10.198	27.083	27.083	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.033	0.005	14.541	-0.976	-0.976	0.000	0.000	0.000	0.000
191	B	193	GLY	0	0.007	0.002	12.864	-0.536	-0.536	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.027	-0.025	6.853	-2.227	-2.227	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.003	-0.005	8.215	3.626	3.626	0.000	0.000	0.000	0.000
194	B	196	GLN	0	0.017	0.007	9.668	-1.683	-1.683	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.021	0.006	10.946	2.018	2.018	0.000	0.000	0.000	0.000
196	B	198	GLN	0	-0.031	-0.022	14.211	-0.227	-0.227	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.030	-0.004	13.162	0.043	0.043	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.799	0.901	17.776	12.894	12.894	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.068	0.028	19.044	0.829	0.829	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.019	-0.007	14.478	-0.805	-0.805	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.004	-0.015	17.743	0.702	0.702	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.004	0.006	18.722	-0.553	-0.553	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.012	0.004	21.194	0.546	0.546	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.079	-0.042	24.193	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	207	SER	0	0.002	0.011	24.203	0.238	0.238	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.038	-0.022	21.223	-0.250	-0.250	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.057	-0.028	20.856	0.515	0.515	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.029	0.027	15.450	-0.196	-0.196	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.134	-0.033	15.975	-0.614	-0.614	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.821	-0.929	18.617	-13.019	-13.019	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.855	-0.927	22.355	-11.706	-11.706	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.035	-0.025	21.119	-0.083	-0.083	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.026	0.015	13.475	-0.204	-0.204	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.048	0.019	11.519	-0.473	-0.473	0.000	0.000	0.000	0.000
215	B	218	LEU	0	0.003	-0.006	4.467	0.640	0.775	-0.001	-0.007	-0.127	0.000
216	B	219	VAL	0	0.013	0.023	7.922	-1.866	-1.866	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.766	-0.895	1.845	-132.355	-134.156	18.517	-8.450	-8.266	-0.123
218	B	221	THR	0	0.027	-0.010	4.724	-0.996	-0.738	-0.001	-0.026	-0.231	0.000
219	B	222	GLY	0	0.025	0.031	2.331	6.762	7.276	1.863	-0.978	-1.400	0.001
220	B	223	ALA	0	-0.056	-0.015	2.568	-6.510	-1.788	2.533	-1.617	-5.638	-0.016
221	B	224	SER	0	-0.028	-0.038	2.856	1.268	3.953	0.793	-0.631	-2.847	0.006
222	B	225	TYR	0	-0.020	-0.014	2.795	0.984	2.633	0.298	-0.483	-1.465	-0.004
223	B	226	ILE	0	0.001	0.023	5.259	-2.684	-2.598	-0.001	-0.004	-0.082	0.000
224	B	227	SER	0	-0.026	-0.025	4.469	0.585	0.697	-0.001	-0.007	-0.104	0.000
225	B	228	GLY	0	0.088	0.032	6.565	-0.218	-0.218	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.018	0.012	8.851	-0.590	-0.590	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.009	-0.035	11.354	0.550	0.550	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.005	-0.003	12.357	0.110	0.110	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.008	-0.011	12.414	0.731	0.731	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.048	-0.026	9.319	0.235	0.235	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.918	-0.915	12.750	-12.535	-12.535	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.861	0.878	16.157	12.179	12.179	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.016	0.009	12.722	0.377	0.377	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.032	-0.012	11.666	0.492	0.492	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.844	-0.917	16.728	-11.424	-11.424	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.018	-0.002	19.332	0.454	0.454	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.008	0.003	16.039	0.188	0.188	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.016	0.008	20.040	0.301	0.301	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.046	-0.012	16.194	0.235	0.235	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.854	0.918	17.032	11.409	11.409	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.806	0.892	11.720	14.831	14.831	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.764	0.875	12.663	15.303	15.303	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.016	0.006	13.608	0.480	0.480	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.031	0.005	10.117	0.064	0.064	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.758	-0.844	9.344	-16.063	-16.063	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.046	0.011	9.927	0.847	0.847	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.009	-0.008	11.909	-0.472	-0.472	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.034	0.033	14.766	0.385	0.385	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.851	0.918	18.167	9.793	9.793	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.075	-0.003	16.748	-0.108	-0.108	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.010	-0.029	21.447	-0.211	-0.211	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.785	-0.878	22.794	-9.837	-9.837	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.016	0.018	19.542	-0.101	-0.101	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.032	0.005	20.198	-0.231	-0.231	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.055	-0.022	22.271	0.116	0.116	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.032	0.003	17.533	0.207	0.207	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.006	0.007	21.017	-0.042	-0.042	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.804	-0.921	19.811	-13.336	-13.336	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.040	-0.005	14.789	0.248	0.248	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.017	-0.006	17.738	-0.489	-0.489	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.024	0.011	12.765	-0.367	-0.367	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.004	0.004	17.327	0.119	0.119	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.023	0.004	15.347	-0.536	-0.536	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.029	0.006	19.023	0.524	0.524	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.004	0.007	21.064	0.488	0.488	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.823	0.913	21.492	14.924	14.924	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.779	-0.874	21.211	-14.104	-14.104	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.030	-0.008	17.872	0.194	0.194	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.002	-0.006	18.198	-0.441	-0.441	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.031	-0.003	13.469	0.000	0.000	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.048	-0.002	17.583	0.392	0.392	0.000	0.000	0.000	0.000
272	B	275	SER	0	-0.013	-0.015	17.270	-0.778	-0.778	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.006	-0.017	17.110	-0.414	-0.414	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.770	-0.841	15.456	-15.479	-15.479	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.055	-0.048	12.257	-1.392	-1.392	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.036	-0.013	12.436	-0.393	-0.393	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.033	0.017	8.626	0.158	0.158	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.001	-0.018	14.306	0.397	0.397	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.774	-0.872	14.965	-13.826	-13.826	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.039	-0.035	18.780	0.627	0.627	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.085	0.048	22.071	-0.245	-0.245	0.000	0.000	0.000	0.000
282	B	285	SER	0	0.003	0.007	24.221	0.437	0.437	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.012	-0.004	24.377	-0.211	-0.211	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.880	0.932	26.040	8.812	8.812	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.909	0.940	18.388	12.535	12.535	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.005	0.006	17.780	0.054	0.054	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.029	-0.009	10.255	0.141	0.141	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.014	0.026	11.236	0.216	0.216	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.005	0.012	8.088	-0.918	-0.918	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.019	0.008	7.810	-1.665	-1.665	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.032	-0.014	5.450	2.099	2.099	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.010	0.005	6.742	-1.246	-1.246	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.041	-0.022	2.703	-6.287	-5.030	2.985	-0.762	-3.479	0.010
294	B	298	ASP	-1	-0.822	-0.880	6.404	-20.208	-20.208	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.015	0.004	5.673	-0.490	-0.490	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.029	0.017	6.305	2.233	2.233	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.002	0.008	9.188	-1.652	-1.652	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.037	-0.014	9.711	-0.445	-0.445	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.052	0.006	7.156	2.011	2.011	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.029	0.049	9.460	-1.744	-1.744	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.024	-0.017	10.912	1.073	1.073	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.053	-0.039	9.331	1.856	1.856	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.048	0.022	9.223	-0.958	-0.958	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.025	0.001	5.142	-1.528	-1.528	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.016	-0.025	7.105	3.278	3.278	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.082	0.045	6.395	-0.830	-0.830	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.007	-0.013	7.224	4.193	4.193	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.065	-0.055	8.095	1.979	1.979	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.003	-0.002	10.034	1.996	1.996	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.024	-0.008	8.173	1.227	1.227	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.881	0.958	9.303	23.909	23.909	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.818	0.911	14.470	15.905	15.905	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.038	-0.014	15.310	1.504	1.504	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.063	0.044	14.665	-1.700	-1.700	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.013	-0.019	11.890	0.128	0.128	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.749	-0.822	14.588	-16.046	-16.046	0.000	0.000	0.000	0.000
317	B	321	PHE	0	-0.010	-0.014	9.502	0.048	0.048	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.769	-0.866	14.748	-14.948	-14.948	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.824	0.885	14.182	20.352	20.352	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.909	0.956	17.911	13.125	13.125	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.100	-0.072	20.795	1.345	1.345	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.010	-0.003	17.529	-0.480	-0.480	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.780	0.891	16.987	16.696	16.696	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.021	0.010	11.570	-0.934	-0.934	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.004	-0.006	15.726	1.398	1.398	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.001	-0.002	13.087	-1.104	-1.104	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.027	0.026	18.099	1.029	1.029	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.018	-0.010	19.052	-0.853	-0.853	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.009	-0.012	17.273	0.419	0.419	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.042	0.000	19.329	-2.573	-2.573	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #331(B:328:S51)