FMO DATABASE

FMODB ID: 9YZ52

Calculation Name: 4GJC-B-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 0MJ

PDB ID: 4GJC

Chain ID: 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	-5235729.312907
FMO2-HF: Nuclear repulsion	5104537.747138
FMO2-HF: Total energy	-131191.56577
FMO2-MP2: Total energy	-131570.552502

3D Structure

Snapshot

Ligand structure

0MJ

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-155.694	-133.798	109.256	-40.171	-90.983	0.044

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-155.694	-133.798	109.256	-40.171	-90.983	-0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.032

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	0.855	19.849	0.876	0.876	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.041	0.016	18.717	-0.062	-0.062	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.050	0.031	13.988	0.101	0.101	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.008	0.006	15.919	-0.146	-0.146	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.046	-0.019	10.693	-0.035	-0.035	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.031	-0.013	11.693	0.263	0.263	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.017	-0.001	10.425	-0.691	-0.691	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.042	0.019	5.778	0.472	0.472	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.019	-0.002	7.871	-0.590	-0.590	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.801	-0.898	9.770	-2.202	-2.202	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.121	-0.061	4.914	-0.553	-0.553	0.000	0.000	0.000	0.000
12	B	13	GLN	0	-0.001	-0.001	2.708	-3.521	-1.906	0.993	-0.680	-1.928	-0.006
13	B	14	TYR	0	0.019	0.016	5.387	1.121	1.198	-0.001	-0.003	-0.073	0.000
14	B	15	TYR	0	-0.025	-0.025	7.528	-0.655	-0.655	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.052	0.025	9.625	0.283	0.283	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.976	-0.978	12.297	-0.908	-0.908	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.039	-0.016	11.877	-0.032	-0.032	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.003	0.001	15.021	0.074	0.074	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.028	-0.022	13.038	-0.021	-0.021	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.041	0.019	17.731	0.040	0.040	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.084	-0.026	21.155	-0.034	-0.034	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.032	-0.009	24.880	0.034	0.034	0.000	0.000	0.000	0.000
23	B	24	PRO	0	0.002	-0.006	20.962	0.003	0.003	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.008	0.017	18.482	0.010	0.010	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.013	-0.018	17.335	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.009	0.013	12.060	0.085	0.085	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.879	0.943	11.129	0.861	0.861	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.015	-0.021	8.207	0.287	0.287	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.072	0.045	2.834	-1.443	-0.373	0.180	-0.252	-0.998	0.002
30	B	31	PHE	0	-0.014	-0.010	5.783	0.398	0.398	0.000	0.000	0.000	0.000
31	B	32	ASP	-1	-0.709	-0.850	2.677	-13.276	-12.121	8.053	-3.340	-5.868	-0.037
32	B	33	THR	0	-0.024	-0.004	5.151	0.836	0.951	-0.001	-0.019	-0.096	0.000
33	B	34	GLY	0	0.069	0.034	2.094	2.238	2.112	2.401	-1.052	-1.223	-0.002
34	B	35	SER	0	-0.097	-0.075	2.614	2.432	2.602	1.637	0.491	-2.299	-0.010
35	B	36	SER	0	0.022	-0.021	4.420	-0.083	0.046	0.000	-0.018	-0.111	0.000
36	B	37	ASN	0	-0.019	-0.006	7.384	0.317	0.317	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.035	0.027	7.095	-0.524	-0.524	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.033	-0.020	3.081	-0.318	0.754	0.046	-0.264	-0.853	0.002
39	B	40	VAL	0	0.050	0.032	7.850	-0.133	-0.133	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.038	0.024	9.422	0.098	0.098	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.009	-0.001	11.404	-0.121	-0.121	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.020	-0.052	14.890	0.047	0.047	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.879	0.942	17.892	0.034	0.034	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.070	-0.009	10.125	-0.015	-0.015	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.022	0.022	16.071	-0.043	-0.043	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.887	0.926	16.235	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.003	-0.004	17.079	-0.024	-0.024	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.053	-0.044	11.904	0.007	0.007	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.006	-0.012	11.393	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.091	0.041	8.124	-0.112	-0.112	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.069	-0.029	13.067	-0.048	-0.048	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.058	-0.036	11.631	-0.066	-0.066	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.002	0.000	7.204	0.124	0.124	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.832	0.913	11.905	0.560	0.560	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.041	-0.026	13.423	0.059	0.059	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.019	-0.004	15.266	-0.047	-0.047	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.795	-0.868	16.888	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.011	-0.012	20.157	-0.036	-0.036	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.084	-0.068	21.795	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.905	-0.922	23.511	-0.160	-0.160	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.076	-0.056	22.059	-0.034	-0.034	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.006	0.000	24.305	0.019	0.019	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.079	-0.060	22.748	0.015	0.015	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.012	0.012	18.794	0.020	0.020	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.784	0.873	21.993	0.198	0.198	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.006	0.007	20.629	0.009	0.009	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.843	0.868	19.397	-0.034	-0.034	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.059	0.063	19.709	0.021	0.021	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.020	0.015	17.528	0.017	0.017	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.904	-0.950	16.339	0.257	0.257	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.052	-0.020	10.586	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.017	-0.020	9.161	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.050	-0.015	5.828	-0.103	-0.103	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.942	0.963	3.834	-0.225	0.153	0.001	-0.032	-0.346	0.000
75	B	77	TYR	0	0.047	0.016	2.108	-15.331	-8.261	9.339	-3.838	-12.570	0.007
76	B	78	SER	0	-0.029	-0.029	1.812	-23.615	-26.424	27.411	-10.113	-14.489	0.060
77	B	79	THR	0	0.021	0.009	2.446	-9.928	-7.523	2.069	1.351	-5.824	0.013
78	B	80	GLY	0	0.023	0.009	4.902	-3.623	-3.623	0.000	0.000	0.000	0.000
79	B	81	THR	0	-0.087	-0.047	5.343	-0.579	-0.579	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.036	0.035	4.988	0.036	0.036	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.013	-0.015	7.501	-0.272	-0.272	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.031	0.016	11.064	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.045	-0.006	13.215	0.013	0.013	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.016	-0.004	13.310	-0.055	-0.055	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.059	-0.042	15.741	0.057	0.057	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.013	-0.013	16.816	-0.047	-0.047	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.671	-0.799	18.485	-0.273	-0.273	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.001	0.001	19.062	-0.032	-0.032	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.021	0.010	13.883	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.025	-0.009	17.861	0.034	0.034	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.041	0.011	14.346	-0.064	-0.064	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.093	0.053	17.298	0.036	0.036	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.038	-0.005	19.406	0.042	0.042	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.014	-0.004	19.623	0.069	0.069	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.008	-0.006	20.260	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.002	-0.003	17.325	0.034	0.034	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.012	0.006	19.355	-0.024	-0.024	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.012	-0.004	13.954	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.027	0.004	16.087	0.052	0.052	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.008	-0.005	11.931	-0.114	-0.114	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.028	0.004	10.716	0.113	0.113	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.708	-0.839	11.203	-0.092	-0.092	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.039	-0.014	8.076	0.041	0.041	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.002	-0.019	11.362	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.850	-0.879	10.294	0.913	0.913	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.030	0.011	6.994	0.100	0.100	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.001	0.006	7.311	-0.280	-0.280	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.022	-0.002	7.000	0.196	0.196	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.010	0.023	6.657	-0.301	-0.301	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.019	-0.011	2.517	-1.891	-0.431	0.858	-0.565	-1.754	0.004
111	B	113	PHE	0	0.048	0.001	2.674	-5.635	-2.044	0.570	-1.195	-2.967	-0.005
112	B	114	MET	0	-0.032	-0.004	4.324	-0.496	-0.322	0.000	-0.012	-0.162	0.000
113	B	115	LEU	0	-0.060	-0.019	2.429	-0.712	0.081	0.397	-0.213	-0.977	0.000
114	B	116	ALA	0	0.003	0.025	3.151	-2.619	-1.290	0.125	-0.417	-1.038	0.001
115	B	117	GLU	-1	-0.803	-0.880	4.216	-0.932	-0.815	0.003	-0.031	-0.090	0.000
116	B	118	PHE	0	-0.041	-0.023	2.735	-5.100	-1.399	2.812	-1.154	-5.359	0.010
117	B	119	ASP	-1	-0.803	-0.900	7.379	-0.049	-0.049	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.013	-0.008	6.544	0.469	0.469	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.057	-0.012	2.084	-0.738	-1.206	4.363	-0.843	-3.051	0.006
120	B	122	VAL	0	0.010	-0.006	5.417	0.537	0.537	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.002	0.009	6.353	-0.769	-0.769	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.066	-0.036	7.196	0.782	0.782	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.048	0.025	7.605	0.297	0.297	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.022	-0.003	8.388	0.079	0.079	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.014	0.024	10.560	0.070	0.070	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.842	-0.914	11.707	0.534	0.534	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.018	0.005	5.096	0.140	0.140	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.018	0.018	7.872	-0.450	-0.450	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.005	-0.005	7.040	0.280	0.280	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.012	-0.006	10.891	-0.139	-0.139	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.766	0.874	13.550	-0.493	-0.493	0.000	0.000	0.000	0.000
132	B	134	VAL	0	-0.001	0.002	13.208	-0.025	-0.025	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.015	0.002	13.755	-0.017	-0.017	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.052	0.042	11.699	-0.062	-0.062	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.042	0.018	11.889	0.087	0.087	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.017	0.004	13.736	0.056	0.056	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.746	-0.838	14.902	-0.347	-0.347	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.006	-0.005	17.001	0.148	0.148	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.009	-0.004	16.163	0.039	0.039	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.023	-0.011	18.083	0.045	0.045	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.080	-0.050	21.425	0.068	0.068	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.043	-0.032	22.557	0.034	0.034	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.003	0.002	24.413	0.004	0.004	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.062	-0.017	22.304	0.003	0.003	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.042	-0.016	19.756	-0.078	-0.078	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.804	0.909	23.830	0.463	0.463	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.815	-0.904	22.819	-0.369	-0.369	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.829	-0.925	19.710	-0.508	-0.508	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.020	-0.021	17.970	0.023	0.023	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.015	-0.012	10.978	-0.021	-0.021	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.000	-0.017	15.216	0.031	0.031	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.015	-0.013	9.113	-0.042	-0.042	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.030	-0.031	13.944	0.108	0.108	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.036	-0.035	7.354	0.256	0.256	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.048	0.047	14.011	0.234	0.234	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.804	0.870	13.903	1.128	1.128	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.855	-0.922	13.825	-1.476	-1.476	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.046	-0.041	15.644	0.127	0.127	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.909	-0.954	19.353	-0.803	-0.803	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.065	-0.016	15.065	0.055	0.055	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.059	-0.031	17.281	0.057	0.057	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.032	-0.023	19.251	-0.086	-0.086	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.016	-0.003	19.084	0.040	0.040	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.006	0.004	18.092	-0.050	-0.050	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.051	0.024	14.394	-0.035	-0.035	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.059	0.003	14.083	-0.268	-0.268	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.057	-0.043	14.902	0.210	0.210	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.022	0.037	11.277	-0.205	-0.205	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.047	-0.024	14.602	0.234	0.234	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.012	0.003	14.176	-0.038	-0.038	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.046	0.005	18.120	0.086	0.086	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.003	-0.014	20.336	0.105	0.105	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.011	-0.005	19.784	-0.112	-0.112	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.812	-0.899	20.937	-0.862	-0.862	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.030	0.016	22.725	-0.058	-0.058	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.025	-0.002	24.308	0.054	0.054	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.047	-0.026	20.482	0.015	0.015	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.004	-0.003	21.069	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.887	-0.924	22.932	-0.567	-0.567	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.016	-0.010	24.623	-0.011	-0.011	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.036	-0.028	25.693	-0.022	-0.022	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.005	0.009	18.542	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.050	-0.013	21.401	0.057	0.057	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.033	-0.048	19.388	-0.042	-0.042	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.051	-0.014	16.790	0.083	0.083	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.031	-0.020	17.549	-0.071	-0.071	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.039	-0.019	12.516	0.012	0.012	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.059	-0.014	13.353	-0.027	-0.027	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.830	0.915	8.212	-3.951	-3.951	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.016	-0.003	12.977	0.043	0.043	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.014	-0.019	12.395	0.229	0.229	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.017	-0.013	6.376	0.335	0.335	0.000	0.000	0.000	0.000
193	B	195	TRP	0	-0.014	-0.002	7.911	0.045	0.045	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.034	-0.023	7.789	-0.513	-0.513	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.025	0.013	10.763	-0.039	-0.039	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.023	0.000	14.029	0.173	0.173	0.000	0.000	0.000	0.000
197	B	199	MET	0	0.014	0.012	13.218	-0.285	-0.285	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.836	0.922	16.823	-0.140	-0.140	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.052	0.017	18.446	-0.014	-0.014	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.012	-0.005	15.217	-0.057	-0.057	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.001	-0.029	18.517	0.083	0.083	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.039	0.016	21.490	-0.072	-0.072	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.021	0.024	23.819	0.036	0.036	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.106	-0.061	27.246	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.023	-0.013	26.750	0.018	0.018	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.030	-0.014	21.508	-0.016	-0.016	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.046	-0.011	20.393	0.007	0.007	0.000	0.000	0.000	0.000
208	B	210	LEU	0	-0.005	0.002	16.283	0.063	0.063	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.142	-0.045	14.354	0.098	0.098	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.852	-0.925	17.579	0.603	0.603	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.850	-0.938	21.272	0.238	0.238	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.041	-0.019	18.922	-0.038	-0.038	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.006	-0.006	10.191	-0.137	-0.137	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.052	0.029	10.217	0.201	0.201	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.025	-0.010	3.995	-0.298	0.229	0.006	-0.068	-0.465	0.000
216	B	219	VAL	0	0.024	0.008	7.931	-0.704	-0.704	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.801	-0.895	1.773	-29.908	-39.486	22.385	-6.701	-6.106	-0.060
218	B	221	THR	0	0.017	-0.011	4.638	-1.571	-1.392	-0.001	-0.014	-0.164	0.000
219	B	222	GLY	0	0.050	0.051	2.458	1.494	2.314	0.801	-0.361	-1.260	-0.001
220	B	223	ALA	0	-0.036	0.003	1.866	-24.225	-24.631	13.118	-5.625	-7.087	-0.070
221	B	224	SER	0	-0.024	-0.031	3.655	2.820	3.471	0.006	-0.062	-0.595	0.000
222	B	225	TYR	0	-0.024	-0.019	5.685	1.380	1.380	0.000	0.000	0.000	0.000
223	B	226	ILE	0	0.003	0.023	7.951	-0.390	-0.390	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.019	-0.018	6.794	0.610	0.610	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.083	0.030	8.854	0.216	0.216	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.049	0.037	8.854	-0.120	-0.120	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.000	-0.038	9.150	-0.365	-0.365	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.031	-0.044	11.255	-0.166	-0.166	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.014	-0.013	12.587	-0.151	-0.151	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.037	-0.024	11.195	-0.176	-0.176	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.855	-0.902	14.198	0.419	0.419	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.836	0.904	16.976	-0.507	-0.507	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.002	0.007	15.557	-0.065	-0.065	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.016	-0.010	15.541	-0.112	-0.112	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.889	-0.930	19.469	0.239	0.239	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.013	-0.007	22.003	-0.031	-0.031	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.017	0.001	20.016	-0.040	-0.040	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.022	0.007	23.783	-0.040	-0.040	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.041	-0.022	19.978	-0.032	-0.032	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.806	0.888	20.746	0.207	0.207	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.798	0.884	15.500	-0.155	-0.155	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.781	0.863	13.684	0.525	0.525	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.018	0.020	14.010	0.038	0.038	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.031	0.003	13.257	0.029	0.029	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.771	-0.855	12.611	-0.248	-0.248	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.038	0.009	12.938	0.049	0.049	0.000	0.000	0.000	0.000
247	B	250	VAL	0	0.002	0.002	15.480	-0.159	-0.159	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.042	0.033	18.332	0.083	0.083	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.850	0.915	21.607	0.167	0.167	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.054	0.006	18.485	-0.047	-0.047	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.012	-0.019	23.717	-0.022	-0.022	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.733	-0.858	25.255	-0.196	-0.196	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.004	0.033	22.575	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.054	0.006	23.264	-0.025	-0.025	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.100	-0.058	25.444	0.015	0.015	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.025	0.009	20.926	0.036	0.036	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.030	0.017	24.556	-0.043	-0.043	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.823	-0.924	23.441	-0.497	-0.497	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.025	0.001	18.115	0.084	0.084	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.067	-0.039	20.340	-0.104	-0.104	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.049	0.018	14.431	0.073	0.073	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.004	-0.008	18.164	-0.075	-0.075	0.000	0.000	0.000	0.000
263	B	266	LEU	0	-0.015	-0.010	14.383	0.110	0.110	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.010	-0.011	18.598	-0.071	-0.071	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.009	0.012	20.895	-0.030	-0.030	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.851	0.919	21.751	0.169	0.169	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.756	-0.846	21.635	-0.042	-0.042	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.036	-0.013	18.123	-0.066	-0.066	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.028	0.013	19.126	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.052	-0.009	15.703	-0.100	-0.100	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.055	0.003	20.301	0.088	0.088	0.000	0.000	0.000	0.000
272	B	275	SER	0	-0.010	-0.013	20.701	-0.105	-0.105	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.012	-0.020	20.261	-0.076	-0.076	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.790	-0.845	18.217	-1.059	-1.059	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.045	-0.050	15.788	-0.229	-0.229	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.045	-0.012	16.111	0.018	0.018	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.030	0.020	10.265	0.021	0.021	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.005	-0.019	16.572	0.124	0.124	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.789	-0.883	15.932	-0.648	-0.648	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.028	-0.034	19.035	0.123	0.123	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.097	0.032	22.794	-0.013	-0.013	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.012	0.004	25.016	0.052	0.052	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.013	-0.004	26.412	0.005	0.005	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.896	0.932	27.249	0.196	0.196	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.831	0.923	19.085	0.580	0.580	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.022	0.010	20.140	-0.009	-0.009	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.046	0.026	12.191	0.159	0.159	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.039	0.044	15.203	-0.049	-0.049	0.000	0.000	0.000	0.000
289	B	293	ALA	0	-0.002	0.011	11.711	-0.124	-0.124	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.029	0.017	11.664	-0.350	-0.350	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.033	-0.020	9.462	0.474	0.474	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.007	0.003	9.603	0.047	0.047	0.000	0.000	0.000	0.000
293	B	297	MET	0	0.003	-0.005	3.147	-2.067	-0.966	1.062	-0.459	-1.704	-0.006
294	B	298	ASP	-1	-0.837	-0.883	5.418	2.292	2.292	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.026	-0.004	2.395	-2.758	-0.052	2.382	-1.260	-3.828	0.013
296	B	300	PRO	0	0.038	0.021	2.783	-4.323	-1.965	2.637	-1.028	-3.968	0.008
297	B	301	PRO	0	0.018	0.020	4.930	2.536	2.795	-0.001	-0.005	-0.253	0.000
298	B	302	PRO	0	-0.009	-0.010	5.922	-0.053	-0.053	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.011	0.003	1.934	-12.865	-12.726	5.606	-2.382	-3.363	0.027
300	B	304	GLY	0	0.006	0.007	4.881	-2.482	-2.360	-0.001	-0.007	-0.114	0.000
301	B	305	PRO	0	-0.023	-0.027	6.919	-0.647	-0.647	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.052	-0.035	5.925	-0.516	-0.516	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.067	0.035	7.614	0.306	0.306	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.022	0.001	5.204	0.814	0.814	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.017	-0.014	7.340	-0.350	-0.350	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.069	0.040	6.969	-0.351	-0.351	0.000	0.000	0.000	0.000
307	B	311	ALA	0	-0.001	-0.017	7.444	1.326	1.326	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.047	-0.052	9.352	0.504	0.504	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.017	-0.004	11.399	0.478	0.478	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.009	-0.005	8.437	0.205	0.205	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.875	0.954	10.047	3.188	3.188	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.827	0.918	15.138	1.130	1.130	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.022	-0.018	15.589	0.258	0.258	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.062	0.046	15.141	-0.245	-0.245	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.022	-0.021	12.154	0.139	0.139	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.792	-0.857	15.076	-0.822	-0.822	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.016	-0.004	9.529	0.102	0.102	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.757	-0.854	14.775	-0.383	-0.383	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.807	0.879	13.808	0.470	0.470	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.899	0.945	17.488	0.260	0.260	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.084	-0.066	20.402	0.113	0.113	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.011	0.004	16.980	0.155	0.155	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.777	0.896	17.426	0.575	0.575	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.035	0.017	11.395	-0.091	-0.091	0.000	0.000	0.000	0.000
325	B	329	GLY	0	0.004	-0.003	15.686	0.162	0.162	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.017	-0.007	12.953	-0.145	-0.145	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.033	0.023	18.107	0.142	0.142	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.017	-0.002	19.591	-0.116	-0.116	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.008	-0.004	18.290	0.023	0.023	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.006	0.019	20.453	-0.412	-0.412	0.000	0.000	0.000	0.000

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