FMO DATABASE

FMODB ID: GQJK1

Calculation Name: 3OQK-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: S52

PDB ID: 3OQK

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

Apendix: None

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
LigandResidueName	S52
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5238623.08851
FMO2-HF: Nuclear repulsion	5108058.528312
FMO2-HF: Total energy	-130564.560198
FMO2-MP2: Total energy	-130942.896568

3D Structure

Snapshot

Ligand structure

S52

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.
-115.138	-93.031	87.071	-32.124	-77.059	0.066

Interactive mode: IFIE and PIEDA for fragment #331(B:327:S52 )

Summations of interaction energy for fragment #331(B:327:S52 )

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.
-115.138	-93.031	87.071	-32.124	-77.059	-0.066

Interaction energy analysis for fragmet #331(B:327:S52 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.004

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	0.722	0.847	19.380	0.805	0.805	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.085	0.035	17.806	-0.046	-0.046	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.019	0.022	13.062	0.092	0.092	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.011	0.007	15.130	-0.117	-0.117	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.046	-0.020	10.368	-0.028	-0.028	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.007	0.003	10.946	0.184	0.184	0.000	0.000	0.000	0.000
7	B	8	ASN	0	0.012	0.008	9.567	-0.489	-0.489	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.053	0.044	5.271	0.432	0.432	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.010	-0.026	6.484	-0.401	-0.401	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.805	-0.899	8.284	-1.513	-1.513	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.106	-0.051	3.603	-0.726	-0.401	0.003	-0.047	-0.281	0.000
12	B	13	GLN	0	-0.008	0.007	2.105	-3.275	-2.838	5.148	-1.450	-4.134	-0.004
13	B	14	TYR	0	0.019	0.010	4.599	0.611	0.780	0.000	-0.021	-0.148	0.000
14	B	15	TYR	0	-0.049	-0.050	7.065	-0.437	-0.437	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.055	0.024	9.188	0.180	0.180	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.969	-0.976	11.486	-0.647	-0.647	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.046	-0.018	11.359	-0.048	-0.048	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.003	0.007	14.722	0.076	0.076	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.018	-0.020	12.966	-0.035	-0.035	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.049	0.027	17.553	0.042	0.042	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.070	-0.025	21.006	-0.045	-0.045	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.038	-0.003	24.635	0.027	0.027	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.005	-0.005	20.591	0.011	0.011	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.001	0.004	18.690	0.024	0.024	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.005	-0.018	16.734	0.000	0.000	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.006	0.021	12.205	0.090	0.090	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.907	0.958	10.651	0.549	0.549	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.028	-0.022	7.810	0.267	0.267	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.063	0.038	2.524	-1.400	-0.437	0.426	-0.241	-1.148	0.000
30	B	31	PHE	0	0.002	-0.002	5.250	0.132	0.255	-0.001	-0.005	-0.117	0.000
31	B	32	ASP	-1	-0.715	-0.852	2.506	-9.046	-7.097	7.105	-2.815	-6.238	-0.035
32	B	33	THR	0	-0.042	-0.038	4.708	0.828	0.963	-0.001	-0.020	-0.115	0.000
33	B	34	GLY	0	0.020	0.016	2.293	-0.170	0.904	0.877	-0.905	-1.045	0.003
34	B	35	SER	0	-0.123	-0.083	2.999	-0.762	0.721	0.135	-0.191	-1.427	0.000
35	B	36	SER	0	0.026	-0.008	4.715	-0.521	-0.465	-0.001	-0.007	-0.049	0.000
36	B	37	ASN	0	-0.027	-0.019	6.796	0.217	0.217	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.037	0.033	6.411	-0.367	-0.367	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.045	-0.023	3.500	-0.194	0.415	0.004	-0.131	-0.483	0.001
39	B	40	VAL	0	0.055	0.032	8.160	-0.090	-0.090	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.040	0.023	10.449	0.121	0.121	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.019	-0.033	12.174	-0.154	-0.154	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.027	0.001	15.494	0.063	0.063	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.838	0.905	18.426	-0.209	-0.209	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.099	-0.024	10.415	-0.017	-0.017	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.028	0.023	17.094	-0.086	-0.086	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.878	0.919	17.035	-0.296	-0.296	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.008	0.005	18.013	-0.029	-0.029	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.064	-0.051	12.731	0.126	0.126	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.009	-0.011	11.584	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.088	0.039	8.578	-0.132	-0.132	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.065	-0.024	13.597	-0.073	-0.073	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.062	-0.038	11.784	-0.058	-0.058	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.003	-0.002	6.908	0.201	0.201	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.809	0.903	11.451	0.251	0.251	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.032	-0.024	14.180	0.027	0.027	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.013	-0.001	15.783	-0.079	-0.079	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.788	-0.863	17.495	0.215	0.215	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.035	0.023	20.560	-0.044	-0.044	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.125	-0.084	22.122	-0.028	-0.028	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.883	-0.935	23.575	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.113	-0.070	22.159	-0.035	-0.035	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.028	-0.028	24.535	0.014	0.014	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.062	-0.038	22.662	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.006	0.010	21.346	0.002	0.002	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.837	0.908	22.141	0.125	0.125	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.057	0.042	20.761	-0.014	-0.014	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.812	0.864	19.761	-0.169	-0.169	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.020	0.034	19.965	0.005	0.005	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.024	0.012	17.971	0.008	0.008	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.901	-0.945	15.851	0.748	0.748	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.002	-0.011	10.468	-0.054	-0.054	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.004	-0.007	10.808	0.057	0.057	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.038	-0.002	5.833	-0.034	-0.034	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.928	0.963	6.368	-1.940	-1.940	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.040	0.004	2.162	-10.310	-5.807	6.291	-2.292	-8.503	0.004
76	B	78	SER	0	0.023	-0.006	1.900	-2.197	-1.065	5.302	-1.823	-4.610	-0.001
77	B	79	THR	0	-0.004	-0.017	1.723	-23.448	-24.522	20.941	-7.987	-11.882	0.048
78	B	80	GLY	0	0.033	0.019	3.988	-5.716	-5.304	0.010	-0.063	-0.359	0.001
79	B	81	THR	0	-0.092	-0.053	5.874	-0.073	-0.073	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.021	0.028	5.842	-0.274	-0.274	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.012	-0.026	8.312	-0.053	-0.053	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.032	0.013	11.548	-0.053	-0.053	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.047	-0.004	13.185	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.016	-0.003	13.837	-0.044	-0.044	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.019	-0.028	16.138	0.008	0.008	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.032	0.001	16.990	-0.045	-0.045	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.699	-0.811	18.295	-0.112	-0.112	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.016	-0.001	18.802	-0.034	-0.034	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.024	0.008	13.447	0.012	0.012	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.034	-0.015	17.291	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.047	0.012	14.138	-0.034	-0.034	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.087	0.050	16.741	0.010	0.010	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.032	-0.002	18.679	0.024	0.024	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.013	-0.003	18.975	0.055	0.055	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.019	-0.012	19.718	-0.008	-0.008	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.005	-0.001	16.691	0.015	0.015	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.014	0.007	18.768	0.032	0.032	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.011	-0.016	13.297	-0.104	-0.104	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.037	-0.010	16.129	0.083	0.083	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.011	-0.002	11.862	-0.092	-0.092	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.020	-0.001	10.801	0.086	0.086	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.751	-0.844	11.422	0.204	0.204	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.050	-0.022	8.278	0.051	0.051	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.019	-0.013	11.710	-0.084	-0.084	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.849	-0.887	12.550	1.320	1.320	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.015	0.011	7.644	0.182	0.182	0.000	0.000	0.000	0.000
107	B	109	PRO	0	0.007	-0.005	8.498	-0.317	-0.317	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.023	0.011	8.095	0.138	0.138	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.015	0.011	6.533	-0.296	-0.296	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.037	0.005	2.825	-1.280	-0.130	0.196	-0.278	-1.068	0.001
111	B	113	PHE	0	0.035	-0.002	3.340	-3.221	-1.685	0.040	-0.519	-1.058	-0.004
112	B	114	MET	0	-0.033	-0.002	4.792	-0.774	-0.650	-0.001	-0.004	-0.120	0.000
113	B	115	LEU	0	-0.046	-0.013	2.965	-0.896	0.153	0.169	-0.250	-0.968	0.001
114	B	116	ALA	0	-0.016	0.014	2.965	-3.466	-1.875	0.152	-0.682	-1.061	-0.005
115	B	117	GLU	-1	-0.776	-0.855	3.747	-0.276	-0.117	0.007	-0.008	-0.158	0.000
116	B	118	PHE	0	-0.044	-0.014	3.119	-4.043	-0.819	0.785	-0.944	-3.065	0.011
117	B	119	ASP	-1	-0.816	-0.907	7.336	0.078	0.078	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.009	-0.015	7.171	0.447	0.447	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.047	-0.005	2.101	-0.887	-1.288	5.028	-1.117	-3.510	0.007
120	B	122	VAL	0	0.008	-0.008	4.906	0.369	0.441	-0.001	-0.007	-0.064	0.000
121	B	123	GLY	0	-0.003	0.008	5.744	-0.666	-0.666	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.048	-0.030	6.545	0.557	0.557	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.024	0.032	8.089	0.039	0.039	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.023	-0.010	9.042	0.241	0.241	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.041	0.014	11.137	0.031	0.031	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.836	-0.917	13.252	-0.541	-0.541	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.019	-0.008	6.595	0.251	0.251	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.001	0.020	8.602	0.115	0.115	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.011	0.009	8.045	0.141	0.141	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.008	0.001	11.328	-0.076	-0.076	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.833	0.909	13.768	-0.182	-0.182	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.013	0.014	12.466	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.023	-0.011	13.934	-0.045	-0.045	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.030	0.033	11.048	0.046	0.046	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.041	0.016	11.325	0.076	0.076	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.016	0.006	12.952	0.052	0.052	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.744	-0.842	14.879	-0.767	-0.767	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.000	0.014	15.616	0.129	0.129	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.012	-0.006	15.662	0.055	0.055	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.016	-0.003	18.491	0.048	0.048	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.089	-0.053	20.654	0.067	0.067	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.043	-0.028	21.851	0.057	0.057	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.009	0.009	23.752	0.009	0.009	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.059	-0.016	21.724	0.001	0.001	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.032	-0.008	19.475	-0.054	-0.054	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.866	0.919	23.531	0.622	0.622	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.790	-0.841	22.890	-0.660	-0.660	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.843	-0.946	20.107	-0.788	-0.788	0.000	0.000	0.000	0.000
149	B	151	VAL	0	0.013	0.000	18.146	-0.069	-0.069	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.035	-0.026	10.805	0.071	0.071	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.009	-0.011	14.694	-0.073	-0.073	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.020	-0.013	8.192	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.039	-0.047	13.296	0.040	0.040	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.041	-0.041	6.958	0.106	0.106	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.058	0.055	13.691	0.129	0.129	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.824	0.880	13.077	0.888	0.888	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.846	-0.924	14.096	-0.806	-0.806	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.030	-0.032	10.969	0.080	0.080	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.962	-0.974	13.043	-0.513	-0.513	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.041	-0.011	15.906	0.106	0.106	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.001	-0.008	16.487	-0.055	-0.055	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.092	-0.039	18.109	0.030	0.030	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.030	-0.017	18.024	0.004	0.004	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.011	0.000	17.593	-0.024	-0.024	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.049	0.022	13.847	-0.039	-0.039	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.061	0.004	13.496	-0.192	-0.192	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.051	-0.035	14.614	0.119	0.119	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.018	0.036	10.039	-0.150	-0.150	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.052	-0.034	14.114	0.216	0.216	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.018	0.015	13.927	-0.083	-0.083	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.043	0.006	17.807	0.097	0.097	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.075	-0.050	20.203	0.093	0.093	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.017	-0.003	19.574	-0.136	-0.136	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.776	-0.885	20.539	-0.777	-0.777	0.000	0.000	0.000	0.000
175	B	177	PRO	0	-0.009	-0.002	22.419	-0.028	-0.028	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.051	-0.005	24.327	0.058	0.058	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.023	-0.019	19.887	0.042	0.042	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.026	-0.001	20.475	-0.073	-0.073	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.909	-0.938	21.943	-0.566	-0.566	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.008	0.002	23.788	-0.033	-0.033	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.048	-0.035	25.584	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.007	0.004	18.412	-0.013	-0.013	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.049	-0.011	21.793	0.076	0.076	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.060	-0.047	19.908	-0.068	-0.068	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.046	-0.017	16.831	0.083	0.083	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.037	-0.014	17.649	-0.050	-0.050	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.046	-0.014	13.157	-0.020	-0.020	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.041	-0.017	14.654	0.117	0.117	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.796	0.906	10.375	0.962	0.962	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.023	-0.008	15.029	-0.120	-0.120	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.021	-0.012	12.365	0.019	0.019	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.014	-0.017	6.716	-0.119	-0.119	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.011	0.006	8.335	0.378	0.378	0.000	0.000	0.000	0.000
194	B	196	GLN	0	0.006	0.005	9.869	-0.301	-0.301	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.014	0.004	11.219	0.230	0.230	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.035	0.014	14.449	-0.024	-0.024	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.053	-0.022	13.986	-0.112	-0.112	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.753	0.919	18.201	0.551	0.551	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.061	0.028	17.769	0.052	0.052	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.037	-0.037	14.216	-0.093	-0.093	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.001	-0.012	17.564	0.094	0.094	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.025	0.025	19.141	-0.048	-0.048	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.011	0.001	21.103	0.026	0.026	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.037	-0.016	22.253	-0.042	-0.042	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.020	-0.005	24.267	0.015	0.015	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.024	-0.017	20.880	0.003	0.003	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.044	-0.019	20.870	0.038	0.038	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.030	0.025	15.819	0.052	0.052	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.103	-0.016	16.206	-0.073	-0.073	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.790	-0.924	18.386	-0.243	-0.243	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.912	-0.970	21.681	-0.275	-0.275	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.078	-0.036	21.025	-0.024	-0.024	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.020	0.010	14.029	-0.079	-0.079	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.027	0.010	12.077	0.027	0.027	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.019	-0.015	4.884	0.166	0.166	0.000	0.000	0.000	0.000
216	B	219	VAL	0	0.027	0.022	8.437	-0.259	-0.259	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.808	-0.885	1.819	-28.482	-38.159	22.703	-5.909	-7.118	-0.080
218	B	221	THR	0	0.028	-0.013	4.630	-0.249	0.004	-0.001	-0.033	-0.219	0.000
219	B	222	GLY	0	0.024	0.029	2.255	1.404	1.729	2.353	-1.071	-1.607	0.003
220	B	223	ALA	0	-0.031	-0.007	2.519	-5.544	-1.297	5.036	-1.925	-7.359	-0.014
221	B	224	SER	0	-0.038	-0.046	2.585	-6.110	-3.719	3.331	-0.192	-5.530	-0.004
222	B	225	TYR	0	-0.017	-0.007	2.671	-2.965	-0.862	0.507	-0.727	-1.883	-0.005
223	B	226	ILE	0	0.004	0.023	4.879	-0.455	-0.307	-0.001	-0.006	-0.141	0.000
224	B	227	SER	0	-0.022	-0.019	4.434	0.394	0.497	-0.001	-0.008	-0.093	0.000
225	B	228	GLY	0	0.076	0.028	6.504	-0.349	-0.349	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.050	0.035	9.355	0.267	0.267	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.005	-0.033	11.615	-0.060	-0.060	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.073	-0.064	12.477	-0.107	-0.107	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.005	-0.004	13.438	-0.096	-0.096	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.025	-0.010	9.409	-0.081	-0.081	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.889	-0.920	12.768	0.426	0.426	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.841	0.908	15.430	-0.319	-0.319	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.025	0.020	12.974	-0.047	-0.047	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.036	-0.019	11.576	-0.058	-0.058	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.830	-0.921	16.625	0.186	0.186	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.022	-0.005	19.927	-0.017	-0.017	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.004	0.006	16.338	-0.031	-0.031	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.021	0.003	20.283	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.052	-0.014	16.083	0.002	0.002	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.807	0.892	16.820	0.080	0.080	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.819	0.911	11.269	-0.824	-0.824	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.769	0.869	11.496	-0.137	-0.137	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.011	0.009	12.220	0.038	0.038	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.080	0.026	8.172	0.056	0.056	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.771	-0.857	8.761	0.473	0.473	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.039	0.012	9.804	0.056	0.056	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.019	-0.014	11.931	-0.081	-0.081	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.068	0.044	14.739	0.032	0.032	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.818	0.900	17.873	0.066	0.066	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.058	0.023	16.703	0.018	0.018	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.016	-0.025	21.379	-0.018	-0.018	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.768	-0.885	22.136	-0.086	-0.086	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.004	0.017	19.216	-0.016	-0.016	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.048	0.008	19.719	-0.035	-0.035	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.053	-0.027	21.996	-0.015	-0.015	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.040	0.001	16.575	0.026	0.026	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.020	0.012	20.018	-0.047	-0.047	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.818	-0.928	19.189	-0.552	-0.552	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.030	0.003	14.327	0.056	0.056	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.065	-0.026	17.393	-0.106	-0.106	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.038	0.022	12.572	0.015	0.015	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.057	0.035	16.973	-0.032	-0.032	0.000	0.000	0.000	0.000
263	B	266	LEU	0	-0.009	-0.025	15.230	0.044	0.044	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.052	0.024	19.239	0.025	0.025	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.019	-0.012	21.000	0.027	0.027	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.821	0.918	21.852	0.794	0.794	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.729	-0.869	20.398	-0.572	-0.572	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.018	-0.014	17.960	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.026	0.012	17.871	-0.044	-0.044	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.053	-0.007	12.953	-0.059	-0.059	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.029	-0.005	17.206	0.087	0.087	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.010	-0.011	16.783	-0.086	-0.086	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.007	-0.005	16.316	-0.050	-0.050	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.720	-0.818	14.571	-1.021	-1.021	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.006	-0.033	11.593	-0.175	-0.175	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.054	-0.009	11.878	0.068	0.068	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.002	0.017	8.917	0.005	0.005	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.018	-0.042	14.699	0.082	0.082	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.735	-0.850	15.003	-0.351	-0.351	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.054	-0.052	17.771	0.070	0.070	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.115	0.056	21.547	-0.016	-0.016	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.019	-0.001	24.172	0.031	0.031	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.035	0.009	24.532	0.004	0.004	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.926	0.960	25.750	0.013	0.013	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.927	0.957	21.395	0.027	0.027	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.025	0.008	17.736	-0.019	-0.019	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.033	-0.009	10.150	0.119	0.119	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.024	0.008	11.351	-0.085	-0.085	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.009	0.013	7.645	0.108	0.108	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.008	0.007	7.464	-0.271	-0.271	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.017	-0.019	4.880	0.113	0.113	0.000	0.000	0.000	0.000
292	B	296	ALA	0	-0.012	-0.008	7.036	-0.253	-0.253	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.019	-0.017	2.723	-1.587	-0.173	0.530	-0.446	-1.498	0.006
294	B	298	ASP	-1	-0.832	-0.889	7.000	0.479	0.479	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.018	0.002	6.070	0.442	0.442	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.027	0.014	6.846	-0.298	-0.298	0.000	0.000	0.000	0.000
297	B	301	PRO	0	-0.007	0.010	8.927	-0.312	-0.312	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.033	-0.022	8.709	0.323	0.323	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.046	0.007	5.178	0.146	0.146	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.051	0.049	8.429	-0.497	-0.497	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.046	-0.036	10.490	0.157	0.157	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.049	-0.031	9.126	-0.069	-0.069	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.059	0.022	9.533	0.211	0.211	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.031	-0.005	5.400	-0.264	-0.264	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.010	-0.026	7.410	0.486	0.486	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.062	0.037	6.154	-0.340	-0.340	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.009	-0.012	6.872	0.625	0.625	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.047	-0.051	7.770	0.271	0.271	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.003	-0.004	9.694	0.287	0.287	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.034	-0.014	8.078	0.132	0.132	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.841	0.935	9.012	2.147	2.147	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.791	0.900	14.175	1.029	1.029	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.044	-0.021	15.330	0.191	0.191	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.061	0.036	14.680	-0.222	-0.222	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.021	-0.022	11.909	0.028	0.028	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.741	-0.817	14.564	-0.992	-0.992	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.015	-0.002	9.760	-0.074	-0.074	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.753	-0.870	15.091	-0.704	-0.704	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.803	0.873	14.262	0.934	0.934	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.880	0.951	18.020	0.587	0.587	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.071	-0.053	20.981	0.128	0.128	0.000	0.000	0.000	0.000
322	B	326	ASN	0	0.014	0.015	17.311	-0.031	-0.031	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.700	0.802	18.076	0.874	0.874	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.042	0.015	11.886	-0.104	-0.104	0.000	0.000	0.000	0.000
325	B	329	GLY	0	0.005	-0.010	16.063	0.147	0.147	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.019	-0.017	12.968	-0.133	-0.133	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.021	0.021	18.048	0.126	0.126	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.016	-0.015	19.021	-0.090	-0.090	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.024	-0.017	17.135	0.009	0.009	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.015	0.015	19.250	-0.247	-0.247	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:327:S52 )