FMO DATABASE

FMODB ID: XQNQY

Calculation Name: 3D91-B-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: nalpha-[(2s)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-n-[(1s,2r,3s)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-l-histidinamide

ligand 3-letter code: REM

PDB ID: 3D91

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5251029.21713
FMO2-HF: Nuclear repulsion	5119399.177206
FMO2-HF: Total energy	-131630.039924
FMO2-MP2: Total energy	-132010.431543

3D Structure

Snapshot

Ligand structure

REM

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.
-198.167	-186.313	160.638	-65.529	-106.970	0.045

Interactive mode: IFIE and PIEDA for fragment #331(B:350:REM)

Summations of interaction energy for fragment #331(B:350:REM)

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.
-198.167	-186.313	160.638	-65.529	-106.97	-0.045

Interaction energy analysis for fragmet #331(B:350:REM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : 0.035

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	8	SER	1	0.811	0.893	19.330	1.361	1.361	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.008	0.019	18.118	-0.050	-0.050	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.027	0.013	13.352	0.121	0.121	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.020	0.014	14.864	-0.123	-0.123	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.082	-0.043	10.238	-0.156	-0.156	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.027	-0.006	11.658	0.323	0.323	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.007	0.008	10.406	-0.664	-0.664	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.026	0.009	5.867	0.509	0.509	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.027	-0.005	7.630	-0.647	-0.647	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.784	-0.891	7.316	-1.296	-1.296	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.124	-0.036	2.910	-1.303	-0.432	0.142	-0.133	-0.881	0.000
12	B	19	GLN	0	0.005	0.013	1.720	2.151	-3.642	12.378	-2.275	-4.310	-0.002
13	B	20	TYR	0	0.032	0.020	5.502	0.976	0.976	0.000	0.000	0.000	0.000
14	B	21	TYR	0	-0.006	-0.011	6.716	-0.542	-0.542	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.073	0.039	8.390	0.380	0.380	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.951	-0.965	10.428	-1.719	-1.719	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.058	-0.014	11.115	0.021	0.021	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.013	0.001	14.419	0.107	0.107	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.028	-0.028	12.941	-0.092	-0.092	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.051	0.038	17.599	0.070	0.070	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.131	-0.030	21.139	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.056	-0.020	24.590	0.048	0.048	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.014	-0.001	20.603	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.010	-0.004	18.256	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.011	-0.012	16.349	-0.059	-0.059	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.000	-0.008	11.373	0.075	0.075	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.904	0.962	9.463	1.914	1.914	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.034	-0.028	6.742	0.014	0.014	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.067	0.050	2.207	-1.018	-0.515	2.325	-0.488	-2.339	-0.002
30	B	37	PHE	0	0.010	-0.006	4.940	-0.052	0.053	-0.001	-0.006	-0.098	0.000
31	B	38	ASP	-1	-0.699	-0.780	1.813	-47.568	-46.513	12.305	-6.131	-7.229	-0.069
32	B	39	THR	0	-0.053	-0.010	4.721	0.146	0.325	-0.001	-0.026	-0.152	0.000
33	B	40	GLY	0	0.014	0.014	2.252	1.726	4.141	1.496	-1.734	-2.178	0.010
34	B	41	SER	0	-0.116	-0.107	2.985	2.067	4.079	0.278	-0.528	-1.762	-0.008
35	B	42	SER	0	0.000	-0.028	4.711	0.477	0.579	0.000	-0.010	-0.091	0.000
36	B	43	ASN	0	-0.011	0.006	7.819	0.705	0.705	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.051	0.029	7.845	-0.636	-0.636	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.026	-0.027	4.108	0.350	0.714	0.000	-0.033	-0.332	0.000
39	B	46	VAL	0	0.036	0.033	8.224	-0.253	-0.253	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.023	0.013	9.688	0.167	0.167	0.000	0.000	0.000	0.000
41	B	48	SER	0	-0.004	-0.048	11.972	0.016	0.016	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.009	0.007	15.558	0.048	0.048	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.903	0.956	18.560	0.666	0.666	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.061	-0.010	9.663	-0.064	-0.064	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.013	0.013	16.806	0.011	0.011	0.000	0.000	0.000	0.000
46	B	53	ARG	1	1.000	0.983	16.653	0.231	0.231	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.067	-0.043	17.607	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.021	0.027	12.246	0.061	0.061	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.045	0.001	12.091	-0.068	-0.068	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.030	0.010	8.169	-0.114	-0.114	0.000	0.000	0.000	0.000
51	B	59	VAL	0	-0.030	0.005	12.617	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.065	-0.033	10.436	0.086	0.086	0.000	0.000	0.000	0.000
53	B	61	HIS	0	-0.021	-0.003	6.566	-0.300	-0.300	0.000	0.000	0.000	0.000
54	B	62	LYS	1	0.893	0.964	11.634	1.348	1.348	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.036	-0.026	13.272	-0.045	-0.045	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.022	-0.014	15.319	0.018	0.018	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.834	-0.910	16.977	-0.585	-0.585	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.022	-0.024	20.638	0.007	0.007	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.104	-0.043	22.014	0.033	0.033	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.890	-0.936	23.581	-0.615	-0.615	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.102	-0.078	21.859	-0.020	-0.020	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.028	-0.028	24.351	0.020	0.020	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.055	-0.008	23.409	0.040	0.040	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.004	0.017	20.639	0.004	0.004	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.900	0.946	22.650	0.787	0.787	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.018	0.020	22.415	-0.086	-0.086	0.000	0.000	0.000	0.000
67	B	75	ASN	0	-0.037	-0.015	20.837	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.010	-0.006	20.679	0.063	0.063	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.051	-0.029	19.237	0.079	0.079	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.939	-0.965	17.597	-0.432	-0.432	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.051	-0.024	12.160	-0.015	-0.015	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.041	-0.012	11.133	0.016	0.016	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.045	-0.007	6.976	-0.014	-0.014	0.000	0.000	0.000	0.000
74	B	82	ARG	1	0.956	0.974	7.215	-0.613	-0.613	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.023	0.022	2.122	-10.647	-4.294	4.531	-2.718	-8.165	0.009
76	B	84	SER	0	-0.024	-0.015	1.796	-27.788	-37.536	32.902	-10.936	-12.219	0.024
77	B	85	THR	0	-0.017	-0.002	2.276	-22.381	-14.480	6.470	-4.295	-10.076	0.003
78	B	86	GLY	0	0.045	0.023	3.031	-3.974	-2.389	0.176	-0.631	-1.129	-0.006
79	B	87	THR	0	-0.058	-0.042	5.223	0.297	0.297	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.016	0.012	5.539	-0.168	-0.168	0.000	0.000	0.000	0.000
81	B	89	SER	0	-0.007	-0.003	7.880	-0.069	-0.069	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.036	0.028	11.306	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.004	0.025	13.783	0.047	0.047	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.010	0.001	14.560	-0.139	-0.139	0.000	0.000	0.000	0.000
85	B	93	SER	0	0.043	0.019	17.040	0.154	0.154	0.000	0.000	0.000	0.000
86	B	94	GLN	0	0.039	0.007	17.539	-0.126	-0.126	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.732	-0.841	18.905	-0.889	-0.889	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.039	-0.031	19.914	-0.068	-0.068	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.020	0.015	13.808	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.009	0.000	17.694	0.028	0.028	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.071	0.017	14.178	-0.155	-0.155	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.051	0.038	16.904	0.089	0.089	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.006	-0.014	18.764	0.085	0.085	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.146	-0.056	19.226	0.092	0.092	0.000	0.000	0.000	0.000
95	B	103	THR	0	0.023	0.003	19.979	-0.072	-0.072	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.002	0.012	17.611	0.047	0.047	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.025	-0.016	19.671	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	106	GLN	0	-0.017	-0.021	14.778	0.032	0.032	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.005	0.017	17.077	0.111	0.111	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.047	-0.030	12.395	-0.266	-0.266	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.030	0.010	12.164	0.193	0.193	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.813	-0.873	12.141	-1.014	-1.014	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.040	-0.028	8.879	0.133	0.133	0.000	0.000	0.000	0.000
104	B	112	THR	0	0.014	-0.010	12.142	-0.018	-0.018	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.929	-0.967	12.418	0.086	0.086	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.011	0.005	6.967	0.038	0.038	0.000	0.000	0.000	0.000
107	B	115	PRO	0	-0.006	-0.002	7.190	-0.134	-0.134	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.044	0.011	7.223	-0.279	-0.279	0.000	0.000	0.000	0.000
109	B	117	LEU	0	-0.028	0.014	6.425	-0.379	-0.379	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.028	-0.024	2.682	-1.798	0.247	0.878	-0.810	-2.113	0.009
111	B	119	PHE	0	0.052	0.006	2.359	-6.684	-2.930	1.727	-1.385	-4.095	-0.008
112	B	120	MET	0	-0.070	-0.012	3.895	-0.093	0.121	0.002	0.024	-0.241	0.000
113	B	121	LEU	0	-0.054	-0.020	3.437	-0.023	0.572	0.009	-0.082	-0.522	0.000
114	B	122	ALA	0	-0.009	0.009	2.589	-4.727	-2.148	0.614	-1.222	-1.972	-0.006
115	B	123	GLU	-1	-0.852	-0.918	3.416	-1.825	-1.669	0.060	0.076	-0.291	0.000
116	B	124	PHE	0	-0.123	-0.063	2.502	-3.752	-0.636	1.413	-0.937	-3.593	0.003
117	B	125	ASP	-1	-0.784	-0.903	7.518	-1.622	-1.622	0.000	0.000	0.000	0.000
118	B	126	GLY	0	-0.003	-0.012	5.959	0.247	0.247	0.000	0.000	0.000	0.000
119	B	127	VAL	0	-0.053	-0.020	2.005	-0.216	-1.534	4.719	-0.821	-2.580	-0.004
120	B	128	VAL	0	0.024	0.008	4.893	0.556	0.642	-0.001	-0.017	-0.069	0.000
121	B	129	GLY	0	-0.004	0.010	6.057	-0.845	-0.845	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.071	-0.047	7.027	1.623	1.623	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.022	0.007	7.671	0.536	0.536	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.044	0.003	8.671	0.693	0.693	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.063	0.031	10.207	-0.303	-0.303	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.903	-0.975	11.395	-1.844	-1.844	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.053	-0.021	6.359	0.623	0.623	0.000	0.000	0.000	0.000
128	B	136	ALA	0	0.016	0.024	8.094	-0.256	-0.256	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.000	-0.012	8.633	0.509	0.509	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.012	-0.019	11.478	0.040	0.040	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.873	0.928	13.877	1.107	1.107	0.000	0.000	0.000	0.000
132	B	140	VAL	0	0.012	0.024	14.294	0.078	0.078	0.000	0.000	0.000	0.000
133	B	141	THR	0	-0.020	-0.011	14.425	-0.209	-0.209	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.075	0.054	12.059	0.006	0.006	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.053	0.025	12.228	0.224	0.224	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.021	0.007	13.913	0.257	0.257	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.827	-0.923	14.828	-2.081	-2.081	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.007	-0.029	17.335	0.310	0.310	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.047	-0.011	16.751	0.156	0.156	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.019	-0.012	17.892	0.140	0.140	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.004	0.006	21.262	0.160	0.160	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.106	-0.042	22.666	0.044	0.044	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.006	-0.008	25.243	0.055	0.055	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.038	-0.016	23.289	0.047	0.047	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.076	-0.038	19.607	0.029	0.029	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.944	0.972	23.976	0.802	0.802	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.927	-0.957	22.267	-0.820	-0.820	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.904	-0.946	19.345	-1.296	-1.296	0.000	0.000	0.000	0.000
149	B	157	VAL	0	0.033	0.025	17.008	-0.069	-0.069	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.008	-0.001	10.372	0.076	0.076	0.000	0.000	0.000	0.000
151	B	159	SER	0	-0.020	-0.037	14.675	0.013	0.013	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.015	-0.022	8.658	-0.177	-0.177	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.013	0.016	13.617	0.210	0.210	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.043	-0.033	7.339	-0.201	-0.201	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.067	0.037	13.738	0.366	0.366	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.954	0.956	13.230	0.206	0.206	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.787	-0.900	11.811	-1.466	-1.466	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.138	-0.087	13.811	0.206	0.206	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.860	-0.893	16.763	-0.659	-0.659	0.000	0.000	0.000	0.000
160	B	168	ASN	0	0.004	0.001	12.568	0.086	0.086	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.045	-0.048	14.541	-0.206	-0.206	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.027	0.001	17.293	-0.016	-0.016	0.000	0.000	0.000	0.000
163	B	171	SER	0	-0.046	-0.025	19.912	0.043	0.043	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.010	-0.012	18.426	-0.083	-0.083	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.055	0.039	14.909	0.021	0.021	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.054	0.001	13.802	-0.105	-0.105	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.047	-0.021	14.862	0.068	0.068	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.030	0.041	11.625	-0.008	-0.008	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.037	-0.003	14.776	0.135	0.135	0.000	0.000	0.000	0.000
170	B	178	LEU	0	0.000	-0.008	14.318	-0.095	-0.095	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.008	-0.029	17.974	0.150	0.150	0.000	0.000	0.000	0.000
172	B	180	GLY	0	0.006	0.000	19.672	0.144	0.144	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.013	0.020	19.102	-0.124	-0.124	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.833	-0.923	20.499	-0.855	-0.855	0.000	0.000	0.000	0.000
175	B	183	PRO	0	0.007	0.007	22.422	0.017	0.017	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.105	-0.061	23.796	0.128	0.128	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.016	-0.008	20.488	0.043	0.043	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.029	0.012	20.892	0.023	0.023	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.946	-0.970	22.854	-0.213	-0.213	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.049	-0.021	24.801	0.028	0.028	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.037	-0.027	25.962	-0.068	-0.068	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.059	0.031	18.453	0.046	0.046	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.041	-0.018	21.615	0.075	0.075	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.043	-0.042	19.002	0.057	0.057	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.041	-0.010	16.140	0.125	0.125	0.000	0.000	0.000	0.000
186	B	194	ASN	0	-0.005	-0.014	16.696	-0.192	-0.192	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.043	-0.018	11.687	0.076	0.076	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.047	-0.011	12.396	0.142	0.142	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.918	0.962	10.925	1.196	1.196	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.010	-0.004	12.556	-0.197	-0.197	0.000	0.000	0.000	0.000
191	B	199	GLY	0	-0.015	-0.011	11.283	0.213	0.213	0.000	0.000	0.000	0.000
192	B	200	VAL	0	0.007	-0.018	5.580	-0.486	-0.486	0.000	0.000	0.000	0.000
193	B	201	TRP	0	-0.009	0.018	7.032	1.064	1.064	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.035	-0.024	7.311	-0.110	-0.110	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.025	0.016	8.998	0.037	0.037	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.017	-0.004	12.111	0.339	0.339	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.005	0.002	10.618	-0.074	-0.074	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.855	0.935	15.134	-0.244	-0.244	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.084	0.040	16.696	-0.080	-0.080	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.055	-0.027	13.463	0.023	0.023	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.016	0.001	16.593	-0.110	-0.110	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.050	0.033	17.317	0.148	0.148	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.003	0.008	19.609	-0.105	-0.105	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.039	-0.028	22.668	-0.018	-0.018	0.000	0.000	0.000	0.000
205	B	213	SER	0	-0.057	-0.046	23.839	-0.048	-0.048	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.024	0.030	20.621	0.062	0.062	0.000	0.000	0.000	0.000
207	B	215	LEU	0	-0.025	-0.001	19.075	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.000	-0.009	14.007	0.140	0.140	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.122	-0.060	12.528	0.088	0.088	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.837	-0.925	16.484	1.079	1.079	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.958	-0.950	19.643	0.730	0.730	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.058	-0.027	17.557	-0.118	-0.118	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.005	0.010	10.286	-0.258	-0.258	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.032	-0.002	8.761	0.651	0.651	0.000	0.000	0.000	0.000
215	B	224	LEU	0	0.001	0.011	2.299	-1.194	-0.908	1.469	-0.330	-1.426	0.002
216	B	225	VAL	0	0.035	0.022	6.797	1.283	1.283	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.804	-0.913	2.316	-22.489	-21.269	8.088	-3.824	-5.484	-0.042
218	B	227	THR	0	-0.004	-0.026	5.056	1.203	1.346	-0.001	-0.010	-0.132	0.000
219	B	228	GLY	0	0.017	0.018	2.475	1.466	2.480	0.680	-0.560	-1.135	0.000
220	B	229	ALA	0	-0.022	0.010	2.128	-9.931	-4.164	8.356	-5.380	-8.744	-0.014
221	B	230	SER	0	-0.015	-0.004	1.940	-8.950	-9.834	8.057	-0.636	-6.537	0.005
222	B	231	TYR	0	-0.013	-0.014	2.556	-8.835	-5.734	1.628	-1.055	-3.674	-0.008
223	B	232	ILE	0	-0.023	0.010	4.667	0.446	0.626	-0.001	-0.012	-0.166	0.000
224	B	233	SER	0	-0.011	-0.056	1.533	-12.208	-38.220	46.883	-16.087	-4.784	0.045
225	B	234	GLY	0	0.054	0.007	4.596	-3.291	-3.133	0.000	-0.057	-0.102	0.000
226	B	235	SER	0	0.058	0.079	7.143	0.811	0.811	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.006	-0.040	9.374	0.142	0.142	0.000	0.000	0.000	0.000
228	B	237	SER	0	-0.026	0.004	11.139	-0.293	-0.293	0.000	0.000	0.000	0.000
229	B	238	SER	0	0.004	-0.043	10.975	-0.389	-0.389	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.041	-0.023	8.323	-0.320	-0.320	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.978	-0.994	11.708	2.502	2.502	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.925	0.950	14.994	-1.914	-1.914	0.000	0.000	0.000	0.000
233	B	242	LEU	0	0.008	-0.006	12.271	-0.174	-0.174	0.000	0.000	0.000	0.000
234	B	243	MET	0	0.003	0.008	10.080	-0.386	-0.386	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.996	-0.967	15.417	1.163	1.163	0.000	0.000	0.000	0.000
236	B	245	ALA	0	0.018	-0.004	18.828	-0.150	-0.150	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.073	-0.040	14.182	-0.121	-0.121	0.000	0.000	0.000	0.000
238	B	247	GLY	0	0.030	0.023	18.077	-0.181	-0.181	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.067	-0.021	13.341	-0.045	-0.045	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.966	0.974	14.737	-1.337	-1.337	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.957	0.978	11.960	-3.044	-3.044	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.848	0.936	8.854	-1.689	-1.689	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.044	-0.028	8.849	0.225	0.225	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.040	0.012	4.421	-0.003	0.168	-0.001	-0.004	-0.166	0.000
245	B	254	ASP	-1	-0.845	-0.907	4.828	3.310	3.456	-0.001	-0.007	-0.139	0.000
246	B	255	TYR	0	0.060	0.010	6.733	-0.545	-0.545	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.049	-0.045	9.597	-0.270	-0.270	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.108	0.078	12.173	0.033	0.033	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.839	0.920	15.057	-0.803	-0.803	0.000	0.000	0.000	0.000
250	B	296	CYS	0	0.024	0.028	12.591	-0.185	-0.185	0.000	0.000	0.000	0.000
251	B	260	ASN	0	-0.061	-0.008	17.899	0.035	0.035	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.864	-0.934	19.241	0.974	0.974	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.061	0.027	17.737	0.094	0.094	0.000	0.000	0.000	0.000
254	B	263	PRO	0	-0.011	-0.014	18.339	0.061	0.061	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.030	-0.013	20.496	-0.051	-0.051	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.077	-0.015	16.081	0.014	0.014	0.000	0.000	0.000	0.000
257	B	266	PRO	0	0.020	0.012	19.401	-0.090	-0.090	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.840	-0.918	18.928	0.921	0.921	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.024	-0.011	13.906	0.096	0.096	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.036	-0.024	17.086	-0.101	-0.101	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.021	-0.008	11.288	0.173	0.173	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.001	-0.002	15.786	-0.293	-0.293	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.008	-0.015	13.830	0.015	0.015	0.000	0.000	0.000	0.000
264	B	273	GLY	0	-0.001	0.001	17.784	-0.110	-0.110	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.049	-0.034	20.774	0.067	0.067	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.876	0.944	21.059	-0.149	-0.149	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.782	-0.872	20.258	0.745	0.745	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.055	-0.033	16.486	-0.178	-0.178	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.047	0.030	17.263	0.190	0.190	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.032	-0.007	12.339	-0.118	-0.118	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.073	0.046	16.909	0.066	0.066	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.034	0.012	16.143	0.003	0.003	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.041	-0.031	15.473	0.026	0.026	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.829	-0.910	14.630	0.417	0.417	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.061	-0.055	11.423	0.186	0.186	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.011	0.008	11.001	0.392	0.392	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.053	0.017	5.553	-0.177	-0.177	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.025	-0.009	11.073	0.066	0.066	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.951	-0.975	11.588	-0.517	-0.517	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.056	-0.050	14.573	0.014	0.014	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.085	0.039	17.803	0.098	0.098	0.000	0.000	0.000	0.000
282	B	291	SER	0	0.010	0.002	20.316	0.040	0.040	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.030	-0.024	20.724	0.046	0.046	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.945	0.957	21.436	-0.304	-0.304	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.856	0.949	17.222	-0.354	-0.354	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.002	-0.010	13.846	0.020	0.020	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.031	0.013	6.400	0.197	0.197	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.017	0.032	9.297	-0.298	-0.298	0.000	0.000	0.000	0.000
289	B	299	ALA	0	-0.005	0.031	6.534	0.513	0.513	0.000	0.000	0.000	0.000
290	B	300	ILE	0	-0.015	-0.042	7.118	0.730	0.730	0.000	0.000	0.000	0.000
291	B	301	HIS	0	-0.011	-0.008	2.070	-6.047	-4.368	1.557	-0.834	-2.401	0.005
292	B	302	ALA	0	0.006	0.009	6.368	0.498	0.498	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.014	-0.014	3.364	-0.426	2.871	0.727	-0.890	-3.135	0.007
294	B	304	ASP	-1	-0.817	-0.855	5.460	3.839	3.959	-0.001	-0.004	-0.115	0.000
295	B	305	ILE	0	-0.040	-0.022	2.309	-1.728	-0.640	0.541	-0.309	-1.320	-0.001
296	B	306	PRO	0	0.030	0.016	5.343	0.043	0.043	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.015	0.015	6.836	-0.476	-0.476	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.019	-0.038	8.650	0.020	0.020	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.018	0.001	4.090	0.167	0.322	0.000	-0.016	-0.139	0.000
300	B	310	GLY	0	-0.004	0.021	7.055	0.112	0.112	0.000	0.000	0.000	0.000
301	B	311	PRO	0	-0.010	-0.025	8.063	-0.142	-0.142	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.067	-0.060	5.449	-0.690	-0.690	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.030	0.027	6.081	1.194	1.194	0.000	0.000	0.000	0.000
304	B	314	ALA	0	0.017	0.009	3.071	-3.894	-2.922	0.236	-0.392	-0.817	0.003
305	B	315	LEU	0	-0.048	-0.029	5.060	2.430	2.552	-0.001	-0.004	-0.117	0.000
306	B	316	GLY	0	0.110	0.042	5.751	-1.674	-1.674	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.002	-0.026	6.364	-0.855	-0.855	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.049	-0.038	7.750	-0.671	-0.671	0.000	0.000	0.000	0.000
309	B	319	PHE	0	-0.046	-0.011	9.697	-0.234	-0.234	0.000	0.000	0.000	0.000
310	B	320	ILE	0	0.000	-0.007	8.790	-0.408	-0.408	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.831	0.902	7.582	0.055	0.055	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.798	0.913	13.853	-0.531	-0.531	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.062	-0.016	15.403	-0.015	-0.015	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.143	0.084	15.287	-0.198	-0.198	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.025	-0.018	11.851	0.172	0.172	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.837	-0.907	14.667	-1.257	-1.257	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.007	-0.017	9.270	0.065	0.065	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.716	-0.865	14.082	-1.065	-1.065	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.935	0.943	13.862	2.114	2.114	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.932	0.979	17.101	0.836	0.836	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.117	-0.061	20.056	0.134	0.134	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.025	0.010	15.622	-0.083	-0.083	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.880	0.944	16.016	0.864	0.864	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.044	0.025	10.759	-0.216	-0.216	0.000	0.000	0.000	0.000
325	B	335	GLY	0	-0.016	-0.003	15.349	0.245	0.245	0.000	0.000	0.000	0.000
326	B	336	PHE	0	-0.016	-0.013	13.130	-0.116	-0.116	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.023	0.010	18.055	0.057	0.057	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.029	-0.024	19.506	0.004	0.004	0.000	0.000	0.000	0.000
329	B	339	ALA	0	-0.017	-0.017	18.373	-0.077	-0.077	0.000	0.000	0.000	0.000
330	B	340	ARG	0	-0.009	0.005	20.478	-0.084	-0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:350:REM)