FMO DATABASE

FMODB ID: P9M12

Calculation Name: 4GJC-B-Xray37

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: 2019-02-14

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5236362.676179
FMO2-HF: Nuclear repulsion	5105170.413789
FMO2-HF: Total energy	-131192.262391
FMO2-MP2: Total energy	-131571.247054

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.
-392.261	-365.181	118.864	-50.978	-94.970	0.239

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.
-392.261	-365.181	118.864	-50.978	-94.97	-0.239

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 : 1 / q_Mulliken : 0.761 / q_NPA : 0.848

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	0.740	0.856	19.838	15.042	15.042	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.041	0.016	18.707	-0.659	-0.659	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.049	0.031	13.973	0.605	0.605	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.011	0.007	15.908	-0.739	-0.739	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.050	-0.021	10.682	-0.530	-0.530	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.028	-0.011	11.692	1.703	1.703	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.018	-0.002	10.424	-3.079	-3.079	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.044	0.019	5.777	1.677	1.677	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.022	-0.001	7.870	-2.133	-2.133	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.799	-0.897	9.769	-20.532	-20.532	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.122	-0.062	4.912	-2.340	-2.340	0.000	0.000	0.000	0.000
12	B	13	GLN	0	-0.007	-0.005	2.706	-7.557	-5.896	0.984	-0.696	-1.949	-0.006
13	B	14	TYR	0	0.020	0.017	5.385	3.267	3.346	-0.001	-0.003	-0.076	0.000
14	B	15	TYR	0	-0.028	-0.028	7.527	-3.396	-3.396	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.055	0.027	9.624	2.090	2.090	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.974	-0.977	12.279	-16.480	-16.480	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.041	-0.017	11.859	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.005	0.002	15.002	0.400	0.400	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.031	-0.024	13.031	-0.228	-0.228	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.042	0.020	17.724	0.363	0.363	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.083	-0.025	21.148	0.081	0.081	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.035	-0.007	24.873	0.346	0.346	0.000	0.000	0.000	0.000
23	B	24	PRO	0	0.001	-0.006	20.955	-0.235	-0.235	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.009	0.018	18.474	-0.097	-0.097	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.012	-0.017	17.327	-0.508	-0.508	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.009	0.013	12.051	0.234	0.234	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.882	0.945	11.128	17.581	17.581	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.015	-0.021	8.188	-0.543	-0.543	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.070	0.043	2.823	-1.045	0.020	0.188	-0.241	-1.013	0.001
30	B	31	PHE	0	-0.001	-0.002	5.766	-0.037	-0.037	0.000	0.000	0.000	0.000
31	B	32	ASP	-1	-0.702	-0.817	1.653	-146.458	-148.562	21.584	-11.172	-8.309	-0.119
32	B	33	THR	0	-0.003	0.008	4.539	0.357	0.572	-0.001	-0.023	-0.192	0.000
33	B	34	GLY	0	0.054	0.023	2.096	10.649	10.447	2.474	-1.078	-1.194	-0.005
34	B	35	SER	0	-0.095	-0.076	2.604	7.539	8.390	1.484	0.094	-2.429	-0.015
35	B	36	SER	0	0.031	-0.014	4.423	1.414	1.536	0.000	-0.016	-0.106	0.000
36	B	37	ASN	0	-0.012	-0.002	7.385	2.036	2.036	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.035	0.027	7.095	-2.983	-2.983	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.033	-0.020	3.078	2.625	3.689	0.047	-0.244	-0.867	0.001
39	B	40	VAL	0	0.051	0.032	7.843	-1.460	-1.460	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.037	0.023	9.418	0.542	0.542	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.009	-0.001	11.401	0.789	0.789	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.019	-0.051	14.887	-0.021	-0.021	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.882	0.944	17.889	13.017	13.017	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.074	-0.012	10.124	-0.096	-0.096	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.024	0.023	16.069	0.437	0.437	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.887	0.927	16.234	12.304	12.304	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.000	-0.002	17.079	0.179	0.179	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.053	-0.045	11.904	-0.022	-0.022	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.007	-0.011	11.394	-0.248	-0.248	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.089	0.040	8.123	0.299	0.299	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.065	-0.027	13.066	0.763	0.763	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.055	-0.034	11.631	0.750	0.750	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.000	-0.002	7.203	0.757	0.757	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.835	0.914	11.905	15.922	15.922	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.041	-0.026	13.420	-0.673	-0.673	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.020	-0.004	15.258	0.395	0.395	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.793	-0.867	16.879	-11.974	-11.974	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.012	-0.012	20.150	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.083	-0.067	21.788	0.237	0.237	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.904	-0.921	23.503	-10.306	-10.306	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.078	-0.057	22.053	-0.081	-0.081	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.004	0.001	24.298	0.158	0.158	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.079	-0.060	22.742	0.293	0.293	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.013	0.012	18.788	0.173	0.173	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.786	0.875	21.989	11.662	11.662	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.007	0.007	20.624	-0.368	-0.368	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.843	0.868	19.395	12.944	12.944	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.060	0.064	19.707	0.309	0.309	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.018	0.016	17.529	0.428	0.428	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.903	-0.949	16.337	-14.322	-14.322	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.053	-0.021	10.585	-0.264	-0.264	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.014	-0.018	9.161	0.367	0.367	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.050	-0.014	5.830	-0.539	-0.539	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.949	0.967	3.835	24.255	24.641	0.001	-0.032	-0.354	0.000
75	B	77	TYR	0	0.032	0.008	2.111	-15.600	-8.920	9.336	-3.666	-12.350	0.003
76	B	78	SER	0	-0.031	-0.032	1.838	-15.548	-18.149	26.446	-9.634	-14.211	0.046
77	B	79	THR	0	0.025	0.013	2.449	-5.116	-2.665	2.066	1.280	-5.797	0.012
78	B	80	GLY	0	0.033	0.015	4.901	0.551	0.551	0.000	0.000	0.000	0.000
79	B	81	THR	0	-0.090	-0.049	5.343	-2.640	-2.640	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.038	0.036	4.986	1.260	1.260	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.014	-0.015	7.500	-1.125	-1.125	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.032	0.016	11.064	0.156	0.156	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.042	-0.005	13.211	0.351	0.351	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.019	-0.006	13.310	-0.439	-0.439	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.057	-0.041	15.736	1.232	1.232	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.013	-0.014	16.813	-0.401	-0.401	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.672	-0.799	18.481	-12.425	-12.425	0.000	0.000	0.000	0.000
88	B	90	ILE	0	0.001	0.002	19.058	-0.487	-0.487	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.018	0.009	13.878	-0.212	-0.212	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.023	-0.008	17.856	0.627	0.627	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.038	0.009	14.333	-0.586	-0.586	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.092	0.052	17.282	0.349	0.349	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.035	-0.003	19.391	0.505	0.505	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.014	-0.004	19.612	0.620	0.620	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.007	-0.005	20.245	-0.335	-0.335	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.003	-0.004	17.313	0.338	0.338	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.010	0.007	19.341	-0.296	-0.296	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.014	-0.006	13.954	0.103	0.103	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.025	0.005	16.086	0.848	0.848	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.010	-0.006	11.927	-1.465	-1.465	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.027	0.003	10.712	1.137	1.137	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.705	-0.838	11.198	-14.590	-14.590	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.042	-0.016	8.070	0.453	0.453	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.006	-0.017	11.360	0.299	0.299	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.849	-0.877	10.294	-16.519	-16.519	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.027	0.009	6.994	-0.905	-0.905	0.000	0.000	0.000	0.000
107	B	109	PRO	0	0.000	0.006	7.311	0.904	0.904	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.024	0.000	6.999	-0.892	-0.892	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.007	0.025	6.658	-0.679	-0.679	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.012	-0.016	2.519	-1.127	0.319	0.854	-0.548	-1.751	0.004
111	B	113	PHE	0	0.043	-0.001	2.673	-5.960	-2.366	0.562	-1.190	-2.966	-0.006
112	B	114	MET	0	-0.026	0.000	4.323	0.030	0.193	0.000	-0.012	-0.150	0.000
113	B	115	LEU	0	-0.059	-0.019	2.430	0.279	1.072	0.394	-0.214	-0.973	-0.001
114	B	116	ALA	0	-0.002	0.022	3.151	-3.603	-2.276	0.125	-0.407	-1.045	0.001
115	B	117	GLU	-1	-0.798	-0.876	4.215	-16.583	-16.469	0.003	-0.030	-0.088	0.000
116	B	118	PHE	0	-0.044	-0.025	2.733	-4.896	-1.295	2.842	-1.111	-5.332	0.009
117	B	119	ASP	-1	-0.800	-0.897	7.378	-18.788	-18.788	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.015	-0.007	6.534	0.428	0.428	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.066	-0.018	2.078	-2.804	-3.362	4.390	-0.805	-3.028	0.004
120	B	122	VAL	0	0.018	-0.001	5.411	3.496	3.496	0.000	0.000	0.000	0.000
121	B	123	GLY	0	-0.008	0.003	6.351	-3.586	-3.586	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.057	-0.031	6.973	5.782	5.782	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.041	0.021	7.599	1.933	1.933	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.015	0.001	8.382	3.412	3.412	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.017	0.026	10.550	-1.659	-1.659	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.836	-0.910	11.707	-18.100	-18.100	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.023	0.002	5.093	3.285	3.285	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.019	0.016	7.900	-3.127	-3.127	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.003	-0.006	7.038	2.491	2.491	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.016	-0.004	10.890	0.434	0.434	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.770	0.876	13.565	18.211	18.211	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.000	0.002	13.210	0.995	0.995	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.017	0.003	13.757	-1.223	-1.223	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.047	0.039	11.705	0.029	0.029	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.042	0.018	11.881	1.425	1.425	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.015	0.004	13.511	1.074	1.074	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.746	-0.838	14.896	-19.005	-19.005	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.007	-0.004	16.993	1.863	1.863	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.009	-0.004	16.154	0.896	0.896	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.023	-0.011	17.853	0.829	0.829	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.079	-0.049	21.148	0.946	0.946	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.042	-0.031	22.546	0.356	0.356	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.002	0.003	24.188	0.408	0.408	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.061	-0.016	22.294	0.263	0.263	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.044	-0.017	19.349	-0.590	-0.590	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.807	0.911	23.208	12.273	12.273	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.814	-0.903	22.189	-11.731	-11.731	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.827	-0.925	19.413	-16.599	-16.599	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.020	-0.021	17.373	-0.497	-0.497	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.017	-0.013	10.386	0.298	0.298	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.000	-0.017	14.737	-0.454	-0.454	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.020	-0.016	8.748	-0.387	-0.387	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.026	-0.028	13.598	0.517	0.517	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.038	-0.036	7.352	0.372	0.372	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.052	0.049	14.011	0.942	0.942	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.804	0.869	13.901	15.349	15.349	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.857	-0.923	13.824	-16.327	-16.327	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.045	-0.040	15.643	0.646	0.646	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.906	-0.953	19.352	-12.404	-12.404	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.067	-0.017	15.064	0.265	0.265	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.057	-0.030	17.279	0.334	0.334	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.032	-0.022	19.250	-0.490	-0.490	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.015	-0.002	19.082	0.307	0.307	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.005	0.004	18.091	-0.365	-0.365	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.051	0.024	14.393	-0.175	-0.175	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.057	0.001	14.083	-1.204	-1.204	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.055	-0.042	14.893	0.887	0.887	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.017	0.033	11.097	-1.248	-1.248	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.043	-0.022	14.595	1.551	1.551	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.009	0.001	14.164	-0.813	-0.813	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.047	0.006	17.696	1.023	1.023	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.005	-0.013	19.586	1.023	1.023	0.000	0.000	0.000	0.000
173	B	175	SER	0	-0.012	-0.007	19.171	-0.852	-0.852	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.811	-0.898	20.558	-13.474	-13.474	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.031	0.016	22.463	-0.311	-0.311	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.023	-0.001	24.301	0.524	0.524	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.048	-0.027	20.476	0.275	0.275	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.006	-0.005	21.074	-0.539	-0.539	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.885	-0.923	22.970	-11.123	-11.123	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.015	-0.010	24.700	-0.356	-0.356	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.035	-0.027	25.779	0.015	0.015	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.003	0.007	18.559	-0.179	-0.179	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.047	-0.011	21.452	1.044	1.044	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.032	-0.048	19.451	-0.566	-0.566	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.051	-0.014	16.844	0.771	0.771	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.028	-0.018	17.549	-0.256	-0.256	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.041	-0.020	12.513	-0.255	-0.255	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.057	-0.013	13.353	1.056	1.056	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.832	0.916	8.212	21.277	21.277	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.018	-0.002	12.977	-1.321	-1.321	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.012	-0.017	12.395	0.208	0.208	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.012	-0.016	6.376	-1.711	-1.711	0.000	0.000	0.000	0.000
193	B	195	TRP	0	-0.012	-0.002	7.909	3.384	3.384	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.037	-0.026	7.788	-1.268	-1.268	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.027	0.014	10.761	1.815	1.815	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.025	0.001	14.029	-0.361	-0.361	0.000	0.000	0.000	0.000
197	B	199	MET	0	0.012	0.011	13.219	-0.306	-0.306	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.839	0.924	16.823	12.238	12.238	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.053	0.018	18.445	0.721	0.721	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.015	-0.007	15.217	-0.797	-0.797	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.000	-0.028	18.517	0.728	0.728	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.038	0.015	21.490	-0.599	-0.599	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.021	0.024	23.819	0.537	0.537	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.104	-0.059	27.246	0.200	0.200	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.021	-0.012	26.750	0.164	0.164	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.031	-0.015	21.508	-0.234	-0.234	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.044	-0.010	20.389	0.409	0.409	0.000	0.000	0.000	0.000
208	B	210	LEU	0	-0.005	0.002	16.281	0.003	0.003	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.143	-0.046	14.354	-0.504	-0.504	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.850	-0.924	17.579	-12.958	-12.958	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.847	-0.937	21.272	-10.913	-10.913	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.041	-0.019	18.922	0.175	0.175	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.006	-0.006	10.191	-0.246	-0.246	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.055	0.031	10.217	-0.468	-0.468	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.030	-0.013	3.999	0.313	0.836	0.006	-0.066	-0.464	0.000
216	B	219	VAL	0	0.036	0.014	7.943	-1.764	-1.764	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.779	-0.883	1.739	-145.604	-147.944	19.595	-9.560	-7.696	-0.117
218	B	221	THR	0	0.037	0.002	4.700	-3.090	-2.858	-0.001	-0.012	-0.220	0.000
219	B	222	GLY	0	0.046	0.046	2.491	8.260	9.113	0.801	-0.398	-1.255	-0.003
220	B	223	ALA	0	-0.050	-0.009	1.875	-29.530	-28.785	12.855	-6.207	-7.393	-0.082
221	B	224	SER	0	-0.013	-0.025	3.627	7.610	8.290	0.007	-0.073	-0.613	0.000
222	B	225	TYR	0	-0.018	-0.014	5.687	4.820	4.820	0.000	0.000	0.000	0.000
223	B	226	ILE	0	0.004	0.024	7.951	-3.175	-3.175	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.022	-0.020	6.793	0.759	0.759	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.085	0.031	8.852	0.216	0.216	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.048	0.037	8.855	-0.395	-0.395	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.001	-0.038	9.151	0.503	0.503	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.028	-0.042	11.256	0.449	0.449	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.014	-0.013	12.584	0.889	0.889	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.039	-0.025	11.192	0.241	0.241	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.853	-0.901	14.196	-12.865	-12.865	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.838	0.905	16.976	12.910	12.910	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.001	0.007	15.556	0.371	0.371	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.018	-0.011	15.542	0.580	0.580	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.887	-0.929	19.467	-11.401	-11.401	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.012	-0.006	22.001	0.508	0.508	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.018	0.001	20.015	0.240	0.240	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.020	0.008	23.781	0.184	0.184	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.042	-0.023	19.979	0.181	0.181	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.808	0.889	20.747	11.831	11.831	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.798	0.884	15.499	15.214	15.214	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.783	0.864	13.684	16.398	16.398	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.019	0.020	14.010	0.416	0.416	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.030	0.002	13.256	0.274	0.274	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.774	-0.857	12.611	-16.903	-16.903	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.039	0.009	12.939	1.482	1.482	0.000	0.000	0.000	0.000
247	B	250	VAL	0	0.002	0.002	15.480	-0.517	-0.517	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.042	0.033	18.332	0.388	0.388	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.852	0.915	21.607	10.124	10.124	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.054	0.006	18.484	-0.315	-0.315	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.010	-0.018	23.717	-0.071	-0.071	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.732	-0.858	25.255	-10.600	-10.600	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.005	0.032	22.574	-0.136	-0.136	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.054	0.007	23.263	-0.284	-0.284	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.099	-0.057	25.443	0.124	0.124	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.025	0.009	20.926	0.208	0.208	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.031	0.018	24.558	-0.140	-0.140	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.823	-0.924	23.394	-13.392	-13.392	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.026	0.001	18.115	0.261	0.261	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.066	-0.039	20.341	-0.248	-0.248	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.047	0.017	14.431	-0.396	-0.396	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.002	-0.007	18.164	0.218	0.218	0.000	0.000	0.000	0.000
263	B	266	LEU	0	-0.018	-0.012	14.383	0.111	0.111	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.010	-0.011	18.598	0.446	0.446	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.006	0.014	20.927	0.484	0.484	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.853	0.920	21.788	13.177	13.177	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.755	-0.846	21.657	-14.131	-14.131	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.037	-0.014	18.147	0.321	0.321	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.029	0.013	19.140	-0.731	-0.731	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.054	-0.011	15.682	-0.245	-0.245	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.057	0.005	20.308	0.370	0.370	0.000	0.000	0.000	0.000
272	B	275	SER	0	-0.009	-0.013	20.703	-0.826	-0.826	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.010	-0.019	20.259	-0.526	-0.526	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.792	-0.845	18.177	-15.923	-15.923	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.048	-0.052	15.790	-1.573	-1.573	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.043	-0.012	16.112	-0.487	-0.487	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.027	0.019	10.264	0.273	0.273	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.004	-0.019	16.570	0.424	0.424	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.791	-0.884	15.932	-12.880	-12.880	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.027	-0.033	19.034	0.741	0.741	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.097	0.032	22.793	-0.269	-0.269	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.011	0.004	25.015	0.400	0.400	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.013	-0.003	26.412	-0.153	-0.153	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.897	0.933	27.248	8.926	8.926	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.832	0.924	19.085	12.466	12.466	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.022	0.010	20.139	0.044	0.044	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.045	0.025	12.191	0.417	0.417	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.041	0.045	15.203	0.236	0.236	0.000	0.000	0.000	0.000
289	B	293	ALA	0	-0.002	0.011	11.712	-1.110	-1.110	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.028	0.016	11.666	-1.916	-1.916	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.032	-0.019	9.462	1.989	1.989	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.010	0.005	9.604	-0.946	-0.946	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.004	-0.009	3.147	-3.747	-2.579	1.068	-0.489	-1.747	-0.007
294	B	298	ASP	-1	-0.831	-0.880	5.418	-18.980	-18.980	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.035	-0.009	2.394	-3.061	-0.461	2.385	-1.168	-3.818	0.010
296	B	300	PRO	0	0.040	0.022	2.783	-1.221	1.076	2.639	-0.971	-3.965	0.006
297	B	301	PRO	0	0.023	0.023	4.930	0.486	0.731	-0.001	-0.005	-0.239	0.000
298	B	302	PRO	0	-0.007	-0.009	5.922	-0.569	-0.569	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.003	-0.002	1.931	-8.695	-8.892	5.733	-2.274	-3.261	0.025
300	B	304	GLY	0	0.006	0.007	4.881	-0.987	-0.860	-0.001	-0.007	-0.119	0.000
301	B	305	PRO	0	-0.017	-0.023	6.919	0.485	0.485	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.052	-0.036	5.925	0.861	0.861	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.073	0.039	7.614	-0.833	-0.833	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.032	-0.005	5.205	-0.959	-0.959	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.010	-0.009	7.340	1.719	1.719	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.059	0.034	7.000	-1.136	-1.136	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.001	-0.016	7.416	5.000	5.000	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.043	-0.050	9.326	2.207	2.207	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.015	-0.003	11.428	2.172	2.172	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.012	-0.007	8.509	1.315	1.315	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.876	0.955	10.046	25.625	25.625	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.830	0.920	15.115	16.764	16.764	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.021	-0.017	15.645	1.602	1.602	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.062	0.046	15.213	-1.779	-1.779	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.024	-0.022	12.239	0.187	0.187	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.790	-0.856	15.032	-15.930	-15.930	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.012	-0.007	9.538	-0.214	-0.214	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.756	-0.853	14.449	-14.779	-14.779	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.803	0.877	13.804	19.943	19.943	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.902	0.947	17.484	12.923	12.923	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.081	-0.064	20.399	1.376	1.376	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.011	0.003	16.976	-0.252	-0.252	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.780	0.897	17.425	15.415	15.415	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.030	0.014	11.470	-0.960	-0.960	0.000	0.000	0.000	0.000
325	B	329	GLY	0	0.006	-0.002	15.766	1.194	1.194	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.020	-0.009	13.007	-1.075	-1.075	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.036	0.024	18.180	1.052	1.052	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.016	-0.001	19.663	-0.885	-0.885	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.006	-0.005	18.361	0.327	0.327	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.009	0.021	20.525	-2.459	-2.459	0.000	0.000	0.000	0.000

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