FMO DATABASE

FMODB ID: PL719

Calculation Name: 3G70-B-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1r,5s)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-n-cyclopropyl-n-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ligand 3-letter code: A5T

PDB ID: 3G70

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

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	332
LigandCharge	A5T=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5211361.807251
FMO2-HF: Nuclear repulsion	5078912.354328
FMO2-HF: Total energy	-132449.452923
FMO2-MP2: Total energy	-132829.088439

3D Structure

Snapshot

Ligand structure

A5T

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.
-397.087	-329.531	75.929	-44.341	-99.151	0.262

Interactive mode: IFIE and PIEDA for fragment #332(B:342:A5T)

Summations of interaction energy for fragment #332(B:342:A5T)

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.
-397.087	-329.531	75.929	-44.341	-99.151	-0.262

Interaction energy analysis for fragmet #332(B:342:A5T)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.737 / q_NPA : 0.877

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	0.800	0.900	19.066	14.724	14.724	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.122	0.064	17.907	-0.433	-0.433	0.000	0.000	0.000	0.000
3	B	10	VAL	0	-0.027	-0.008	13.207	0.731	0.731	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.007	0.004	15.294	-0.641	-0.641	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.053	-0.023	10.290	-0.517	-0.517	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.009	-0.010	11.833	1.729	1.729	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.034	-0.014	10.339	-2.810	-2.810	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.046	0.022	6.601	1.670	1.670	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.029	0.012	7.486	-1.814	-1.814	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.817	-0.902	9.169	-19.907	-19.907	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.098	-0.049	4.152	-2.282	-2.131	-0.001	-0.011	-0.139	0.000
12	B	19	GLN	0	0.028	0.042	3.102	-7.488	-5.878	0.481	-0.461	-1.630	-0.001
13	B	20	TYR	0	0.020	0.019	5.501	2.928	2.928	0.000	0.000	0.000	0.000
14	B	21	TYR	0	0.008	-0.004	6.600	-2.756	-2.756	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.061	0.036	8.303	2.059	2.059	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.975	-0.983	10.297	-16.840	-16.840	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.037	-0.011	9.817	0.020	0.020	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.005	0.004	13.224	0.479	0.479	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.040	-0.029	9.788	-0.370	-0.370	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.051	0.036	13.874	0.353	0.353	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.104	-0.017	16.712	0.029	0.029	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.038	-0.021	19.893	0.342	0.342	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.004	-0.001	16.908	-0.213	-0.213	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.030	0.032	12.917	-0.082	-0.082	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.013	-0.012	13.160	-0.406	-0.406	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.006	-0.001	7.345	0.210	0.210	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.950	1.000	7.708	18.373	18.373	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.017	-0.015	6.265	-0.791	-0.791	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.064	0.038	2.678	-1.172	0.335	1.018	-0.362	-2.164	0.001
30	B	37	PHE	0	-0.005	-0.002	4.830	-0.374	-0.252	-0.001	-0.010	-0.112	0.000
31	B	38	ASP	-1	-0.708	-0.847	1.860	-142.484	-135.943	11.867	-8.627	-9.781	-0.117
32	B	39	THR	0	-0.010	-0.014	4.794	0.989	1.241	-0.001	-0.013	-0.238	0.000
33	B	40	GLY	0	0.011	0.016	2.597	8.971	9.492	0.376	-0.188	-0.709	-0.001
34	B	41	SER	0	-0.063	-0.038	2.258	-3.592	0.149	2.844	-2.369	-4.217	-0.025
35	B	42	SER	0	0.021	0.001	4.173	2.079	2.286	0.002	-0.042	-0.167	0.000
36	B	43	ASN	0	-0.014	-0.008	5.254	2.767	2.767	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.023	0.018	5.343	-3.396	-3.396	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.008	-0.004	2.753	-1.921	2.204	1.205	-1.040	-4.290	-0.007
39	B	46	VAL	0	0.020	0.021	3.840	-0.428	0.061	0.069	-0.118	-0.439	0.001
40	B	47	PRO	0	0.031	0.029	2.638	-2.421	-0.141	1.065	-0.866	-2.479	0.007
41	B	48	SER	0	-0.018	-0.012	4.285	-0.155	-0.135	0.019	0.041	-0.081	0.000
42	B	49	SER	0	0.029	0.001	7.901	0.222	0.222	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.887	0.939	10.967	12.256	12.256	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.066	-0.001	3.795	-0.630	-0.300	0.002	-0.057	-0.275	0.000
45	B	52	SER	0	0.017	0.014	9.835	0.451	0.451	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.955	0.959	10.742	11.473	11.473	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.014	0.004	12.451	0.008	0.008	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.027	0.012	7.973	-0.325	-0.325	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.028	-0.009	8.436	0.103	0.103	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.014	-0.005	4.054	-0.123	0.043	0.000	-0.035	-0.132	0.000
51	B	59	VAL	0	-0.057	-0.007	5.719	0.175	0.175	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.028	-0.027	7.356	0.747	0.747	0.000	0.000	0.000	0.000
53	B	61	HIS	0	0.007	0.039	2.668	-5.040	-1.905	0.784	-1.345	-2.574	-0.006
54	B	62	LYS	1	0.859	0.935	5.625	15.845	15.877	-0.001	-0.001	-0.030	0.000
55	B	63	LEU	0	-0.049	-0.033	6.138	-0.265	-0.265	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.033	-0.011	8.099	0.243	0.243	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.835	-0.893	10.048	-11.027	-11.027	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.011	-0.015	13.561	0.200	0.200	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.130	-0.087	15.174	0.345	0.345	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.871	-0.926	16.796	-10.391	-10.391	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.111	-0.063	16.649	0.113	0.113	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.028	-0.027	18.652	0.137	0.137	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.040	-0.014	19.140	0.306	0.306	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.005	0.021	14.471	-0.130	-0.130	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.900	0.951	17.686	11.351	11.351	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.043	0.028	17.577	-0.705	-0.705	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.812	0.881	15.700	13.112	13.112	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.025	0.001	15.281	0.465	0.465	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.041	0.002	14.378	0.324	0.324	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.889	-0.936	12.398	-14.004	-14.004	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.063	-0.040	8.040	-0.400	-0.400	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.027	0.003	7.808	0.299	0.299	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.002	0.007	2.547	-2.242	-0.479	0.661	-0.489	-1.935	0.004
74	B	82	ARG	1	0.938	0.962	6.371	19.046	19.046	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.048	0.032	2.310	-11.119	-5.711	2.363	-2.229	-5.541	0.010
76	B	84	SER	0	0.004	-0.004	5.687	2.042	2.042	0.000	0.000	0.000	0.000
77	B	85	THR	0	-0.039	-0.046	7.168	1.113	1.113	0.000	0.000	0.000	0.000
78	B	86	GLY	0	0.002	-0.001	8.125	1.455	1.455	0.000	0.000	0.000	0.000
79	B	87	THR	0	-0.052	-0.030	7.152	-1.842	-1.842	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.041	0.024	2.380	-0.910	0.319	0.960	-0.338	-1.851	0.001
81	B	89	SER	0	0.000	-0.007	5.533	-0.068	-0.068	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.079	0.034	7.300	0.221	0.221	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.046	0.011	8.481	0.287	0.287	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.015	-0.002	10.095	-0.489	-0.489	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.013	-0.010	11.986	1.138	1.138	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.022	-0.028	13.552	-0.250	-0.250	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.705	-0.850	14.759	-12.225	-12.225	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.013	-0.003	16.401	-0.576	-0.576	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.021	0.009	11.633	-0.184	-0.184	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.021	-0.018	15.786	0.462	0.462	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.044	0.008	13.699	-0.641	-0.641	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.047	0.025	16.361	0.381	0.381	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.039	-0.024	18.401	0.526	0.526	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.014	0.004	19.095	0.624	0.624	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.011	-0.001	19.400	-0.596	-0.596	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.037	0.015	16.504	0.334	0.334	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.032	-0.006	17.707	-0.181	-0.181	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.000	0.012	11.819	0.335	0.335	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.031	-0.022	13.592	0.989	0.989	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.007	-0.001	8.662	-1.470	-1.470	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.015	-0.003	6.957	1.169	1.169	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.772	-0.886	6.714	-14.099	-14.099	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.020	-0.022	2.676	-1.009	-0.854	2.615	-0.593	-2.177	0.006
104	B	112	THR	0	0.000	-0.018	5.405	0.666	0.743	-0.001	-0.004	-0.071	0.000
105	B	113	GLU	-1	-0.937	-0.973	7.563	-13.702	-13.702	0.000	0.000	0.000	0.000
106	B	114	MET	0	-0.008	-0.010	2.591	-5.681	-3.947	3.257	-1.164	-3.827	0.012
107	B	115	PRO	0	-0.032	0.007	6.126	1.205	1.205	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.025	0.011	7.608	-0.679	-0.679	0.000	0.000	0.000	0.000
109	B	117	LEU	0	0.000	0.036	7.139	-0.709	-0.709	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.040	0.009	2.848	-2.223	-0.832	1.778	-0.616	-2.554	0.003
111	B	119	PHE	0	0.030	-0.011	2.400	-8.075	-0.881	5.742	-2.918	-10.018	0.004
112	B	120	MET	0	-0.002	-0.005	3.011	-4.832	-3.529	0.163	-0.310	-1.156	-0.004
113	B	121	LEU	0	-0.070	-0.026	4.564	0.553	0.777	0.000	-0.032	-0.193	0.000
114	B	122	ALA	0	-0.005	0.007	2.569	-2.089	-0.900	3.960	-1.438	-3.711	-0.005
115	B	123	GLU	-1	-0.892	-0.947	3.711	-18.878	-19.426	0.121	0.849	-0.422	-0.001
116	B	124	PHE	0	-0.099	-0.055	2.159	-5.857	-2.129	7.412	-2.579	-8.561	0.005
117	B	125	ASP	-1	-0.792	-0.926	3.228	-25.468	-23.411	0.256	-0.637	-1.677	-0.002
118	B	126	GLY	0	0.023	-0.005	3.037	-2.264	0.636	3.487	-1.872	-4.516	-0.012
119	B	127	VAL	0	-0.056	-0.009	2.290	-10.449	-5.235	4.851	-2.041	-8.024	0.013
120	B	128	VAL	0	0.024	-0.002	4.829	3.661	3.999	-0.001	-0.023	-0.315	0.000
121	B	129	GLY	0	-0.011	0.006	5.532	-3.925	-3.925	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.064	-0.050	6.245	6.121	6.121	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.017	0.003	7.467	2.098	2.098	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.020	0.008	8.408	3.220	3.220	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.059	0.014	10.684	-1.628	-1.628	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.933	-0.974	12.750	-19.914	-19.914	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.049	-0.021	6.788	-2.922	-2.922	0.000	0.000	0.000	0.000
128	B	136	ALA	0	-0.010	0.026	8.618	-1.949	-1.949	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.030	0.009	5.914	2.688	2.688	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.005	-0.011	9.839	0.389	0.389	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.869	0.928	12.626	17.114	17.114	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.001	0.011	11.009	1.046	1.046	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.007	0.003	12.686	-1.219	-1.219	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.075	0.040	10.921	0.124	0.124	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.046	0.018	11.141	1.425	1.425	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.019	0.000	12.952	1.214	1.214	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.835	-0.906	14.715	-18.735	-18.735	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.033	-0.039	15.480	1.798	1.798	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.046	-0.020	15.943	0.868	0.868	0.000	0.000	0.000	0.000
140	B	148	ILE	0	0.016	0.007	17.634	0.722	0.722	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.052	-0.022	20.869	0.886	0.886	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.083	-0.039	21.069	0.880	0.880	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.021	0.013	24.095	0.502	0.502	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.014	-0.013	22.983	0.408	0.408	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.068	-0.033	19.366	0.145	0.145	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.881	0.948	23.967	13.559	13.559	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.885	-0.951	23.029	-13.426	-13.426	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.883	-0.931	19.918	-15.090	-15.090	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.002	-0.004	17.669	-0.729	-0.729	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.028	-0.010	11.125	0.458	0.458	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.044	-0.006	15.199	-0.636	-0.636	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.023	-0.024	8.559	-0.450	-0.450	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.040	0.031	13.912	0.136	0.136	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.046	-0.056	7.216	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.050	0.030	13.994	0.616	0.616	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.923	0.948	13.977	14.009	14.009	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.824	-0.907	12.660	-17.012	-17.012	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.119	-0.073	14.781	1.059	1.059	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.831	-0.902	17.762	-11.891	-11.891	0.000	0.000	0.000	0.000
160	B	168	ASN	0	0.024	0.009	19.622	-0.568	-0.568	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.081	-0.051	20.526	0.040	0.040	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.039	-0.016	20.923	0.507	0.507	0.000	0.000	0.000	0.000
163	B	171	SER	0	-0.062	-0.033	21.052	-0.213	-0.213	0.000	0.000	0.000	0.000
164	B	172	LEU	0	0.002	0.008	18.635	-0.596	-0.596	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.061	0.040	14.621	0.008	0.008	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.036	-0.006	14.151	-1.257	-1.257	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.070	-0.040	14.777	0.755	0.755	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.020	0.037	10.052	-0.654	-0.654	0.000	0.000	0.000	0.000
169	B	177	VAL	0	0.003	0.007	14.382	1.412	1.412	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.020	-0.027	14.167	-0.915	-0.915	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.019	-0.008	17.834	1.022	1.022	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.033	-0.028	19.865	0.932	0.932	0.000	0.000	0.000	0.000
173	B	181	SER	0	-0.001	0.002	19.635	-1.394	-1.394	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.850	-0.933	20.909	-13.005	-13.005	0.000	0.000	0.000	0.000
175	B	183	PRO	0	-0.005	-0.014	22.714	-0.266	-0.266	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.067	-0.037	24.331	0.432	0.432	0.000	0.000	0.000	0.000
177	B	185	HIS	0	0.006	0.005	20.367	0.282	0.282	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.018	0.006	21.465	-0.685	-0.685	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.937	-0.965	23.364	-11.389	-11.389	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.029	-0.015	25.364	-0.322	-0.322	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.045	-0.038	26.448	0.027	0.027	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.027	0.019	19.339	-0.148	-0.148	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.079	-0.021	21.785	0.856	0.856	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.046	-0.043	19.872	-0.504	-0.504	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.052	-0.017	17.535	0.790	0.790	0.000	0.000	0.000	0.000
186	B	194	ASN	0	0.008	-0.008	18.304	-0.998	-0.998	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.041	-0.007	13.319	-0.362	-0.362	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.042	-0.015	15.384	1.162	1.162	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.937	0.965	13.924	20.810	20.810	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.041	0.018	14.884	-0.856	-0.856	0.000	0.000	0.000	0.000
191	B	199	GLY	0	-0.004	-0.007	12.994	0.339	0.339	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.021	-0.017	8.121	-2.102	-2.102	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.031	0.015	8.109	3.728	3.728	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.042	-0.029	9.804	-1.203	-1.203	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.014	0.008	11.363	1.977	1.977	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.006	-0.006	14.538	-0.053	-0.053	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.034	0.007	14.895	-0.223	-0.223	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.807	0.904	18.060	13.722	13.722	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.067	0.039	20.465	0.780	0.780	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.028	-0.009	17.252	-0.596	-0.596	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.010	0.003	20.578	0.616	0.616	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.020	0.023	22.404	-0.572	-0.572	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.010	0.000	24.565	0.553	0.553	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.049	-0.031	27.321	-0.094	-0.094	0.000	0.000	0.000	0.000
205	B	213	SER	0	-0.015	-0.002	28.679	0.250	0.250	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.005	-0.003	24.243	-0.285	-0.285	0.000	0.000	0.000	0.000
207	B	215	LEU	0	-0.046	-0.004	22.023	0.339	0.339	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.009	-0.016	18.510	-0.033	-0.033	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.105	-0.043	15.899	-0.632	-0.632	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.834	-0.912	20.868	-12.177	-12.177	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.985	-0.995	23.475	-11.678	-11.678	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.045	-0.006	20.723	-0.148	-0.148	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.013	-0.005	12.558	0.189	0.189	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.028	0.008	11.505	-0.482	-0.482	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.030	-0.012	4.100	0.781	0.945	0.000	-0.012	-0.152	0.000
216	B	225	VAL	0	0.033	0.017	8.376	-0.770	-0.770	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.785	-0.868	1.697	-133.771	-135.470	16.011	-8.369	-5.943	-0.098
218	B	227	THR	0	-0.001	-0.019	5.142	-2.004	-1.832	-0.001	-0.007	-0.165	0.000
219	B	228	GLY	0	0.032	0.038	2.889	7.082	8.105	0.262	-0.365	-0.920	-0.001
220	B	229	ALA	0	-0.043	-0.008	2.481	-16.136	-11.098	2.139	-2.937	-4.240	-0.042
221	B	230	SER	0	-0.018	-0.047	2.969	3.785	5.465	0.156	-0.649	-1.186	-0.007
222	B	231	TYR	0	-0.011	-0.007	4.657	4.338	4.521	-0.001	-0.011	-0.171	0.000
223	B	232	ILE	0	-0.034	0.006	7.910	-2.873	-2.873	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.025	-0.018	7.308	0.694	0.694	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.078	0.031	9.602	-0.310	-0.310	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.035	0.017	11.554	-0.395	-0.395	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.008	-0.023	13.128	0.436	0.436	0.000	0.000	0.000	0.000
228	B	237	SER	0	0.000	0.002	15.089	0.260	0.260	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.012	-0.001	15.442	0.849	0.849	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.025	-0.011	13.129	0.531	0.531	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.916	-0.962	16.516	-13.636	-13.636	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.971	0.987	19.623	12.833	12.833	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.005	-0.004	16.918	0.410	0.410	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.034	-0.019	15.931	0.625	0.625	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.989	-0.984	20.948	-10.736	-10.736	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.012	-0.009	23.797	0.426	0.426	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.048	-0.020	19.688	0.240	0.240	0.000	0.000	0.000	0.000
238	B	247	GLY	0	0.013	0.022	23.780	0.325	0.325	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.025	-0.005	19.783	0.154	0.154	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.915	0.950	21.551	10.795	10.795	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.959	0.984	16.205	15.482	15.482	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.875	0.940	15.618	14.701	14.701	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.047	-0.035	16.213	-0.295	-0.295	0.000	0.000	0.000	0.000
244	B	253	PHE	0	-0.002	-0.010	11.557	-0.157	-0.157	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.761	-0.845	11.912	-16.981	-16.981	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.041	0.020	14.012	0.723	0.723	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.040	-0.022	16.560	-0.186	-0.186	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.077	0.041	19.148	0.361	0.361	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.963	0.982	21.963	9.575	9.575	0.000	0.000	0.000	0.000
250	B	259	CYS	0	0.013	0.024	21.673	-0.114	-0.114	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.001	-0.013	23.861	-0.260	-0.260	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.938	-0.971	26.382	-9.643	-9.643	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.028	0.038	23.140	-0.112	-0.112	0.000	0.000	0.000	0.000
254	B	263	PRO	0	0.004	0.017	23.749	-0.217	-0.217	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.100	-0.041	25.685	0.202	0.202	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.002	0.011	21.724	0.156	0.156	0.000	0.000	0.000	0.000
257	B	266	PRO	0	0.008	0.017	24.592	0.022	0.022	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.831	-0.902	23.310	-12.808	-12.808	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.018	-0.003	18.371	0.165	0.165	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.011	-0.002	21.161	-0.377	-0.377	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.024	0.003	15.542	-0.388	-0.388	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.085	0.045	19.438	0.439	0.439	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.040	0.008	15.970	-0.355	-0.355	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.058	0.011	19.813	0.435	0.435	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.060	-0.041	22.184	0.443	0.443	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.952	1.008	22.544	14.720	14.720	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.882	-0.957	22.854	-13.766	-13.766	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.058	-0.041	18.923	0.334	0.334	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.034	0.011	20.254	-0.395	-0.395	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.049	-0.026	15.602	-0.258	-0.258	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.003	-0.002	20.213	0.467	0.467	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.028	-0.028	20.244	-0.862	-0.862	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.001	-0.009	19.792	-0.397	-0.397	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.854	-0.929	17.610	-15.351	-15.351	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.053	-0.058	15.031	-1.343	-1.343	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.005	0.005	15.590	-0.425	-0.425	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.034	0.028	10.086	-0.024	-0.024	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.010	-0.003	16.001	0.410	0.410	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.863	-0.945	15.994	-14.213	-14.213	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.065	-0.037	19.225	0.703	0.703	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.123	0.050	22.744	-0.129	-0.129	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.070	-0.027	25.747	0.292	0.292	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.077	0.021	26.452	-0.256	-0.256	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.858	0.941	28.319	8.491	8.491	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.945	0.967	22.781	10.257	10.257	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.020	-0.011	20.564	0.082	0.082	0.000	0.000	0.000	0.000
287	B	296	CYS	0	-0.047	-0.049	18.572	0.281	0.281	0.000	0.000	0.000	0.000
288	B	297	THR	0	-0.025	-0.022	13.079	-0.029	-0.029	0.000	0.000	0.000	0.000
289	B	298	LEU	0	0.038	0.019	14.875	0.131	0.131	0.000	0.000	0.000	0.000
290	B	299	ALA	0	-0.008	0.013	11.025	-0.847	-0.847	0.000	0.000	0.000	0.000
291	B	300	ILE	0	-0.006	-0.019	11.191	-1.713	-1.713	0.000	0.000	0.000	0.000
292	B	301	HIS	0	-0.024	-0.001	9.317	0.978	0.978	0.000	0.000	0.000	0.000
293	B	302	ALA	0	0.001	0.003	10.971	-0.805	-0.805	0.000	0.000	0.000	0.000
294	B	303	MET	0	-0.008	-0.016	3.629	-0.654	-0.244	0.011	-0.053	-0.368	0.000
295	B	304	ASP	-1	-0.849	-0.909	8.898	-19.966	-19.966	0.000	0.000	0.000	0.000
296	B	305	ILE	0	-0.036	-0.016	4.951	-0.631	-0.631	0.000	0.000	0.000	0.000
297	B	306	PRO	0	0.010	0.004	6.074	2.132	2.132	0.000	0.000	0.000	0.000
298	B	307	PRO	0	0.028	0.033	8.857	-1.744	-1.744	0.000	0.000	0.000	0.000
299	B	308	PRO	0	-0.043	-0.041	9.335	-0.280	-0.280	0.000	0.000	0.000	0.000
300	B	309	THR	0	0.015	-0.003	5.524	1.742	1.742	0.000	0.000	0.000	0.000
301	B	310	GLY	0	0.018	0.027	8.695	-0.326	-0.326	0.000	0.000	0.000	0.000
302	B	311	PRO	0	-0.002	-0.029	9.919	1.246	1.246	0.000	0.000	0.000	0.000
303	B	312	THR	0	-0.063	-0.040	7.748	1.115	1.115	0.000	0.000	0.000	0.000
304	B	313	TRP	0	0.057	0.038	9.967	-0.992	-0.992	0.000	0.000	0.000	0.000
305	B	314	ALA	0	-0.025	0.000	6.000	-1.687	-1.687	0.000	0.000	0.000	0.000
306	B	315	LEU	0	-0.012	-0.007	7.995	1.955	1.955	0.000	0.000	0.000	0.000
307	B	316	GLY	0	0.077	0.040	7.385	-2.414	-2.414	0.000	0.000	0.000	0.000
308	B	317	ALA	0	0.018	-0.008	7.400	4.307	4.307	0.000	0.000	0.000	0.000
309	B	318	THR	0	-0.042	-0.033	9.139	2.204	2.204	0.000	0.000	0.000	0.000
310	B	319	PHE	0	-0.013	-0.009	11.346	2.175	2.175	0.000	0.000	0.000	0.000
311	B	320	ILE	0	-0.009	-0.015	9.201	1.338	1.338	0.000	0.000	0.000	0.000
312	B	321	ARG	1	0.872	0.952	9.568	24.038	24.038	0.000	0.000	0.000	0.000
313	B	322	LYS	1	0.850	0.960	14.541	16.176	16.176	0.000	0.000	0.000	0.000
314	B	323	PHE	0	-0.059	-0.039	16.340	1.673	1.673	0.000	0.000	0.000	0.000
315	B	324	TYR	0	0.097	0.058	15.662	-1.490	-1.490	0.000	0.000	0.000	0.000
316	B	325	THR	0	-0.040	-0.032	12.448	0.091	0.091	0.000	0.000	0.000	0.000
317	B	326	GLU	-1	-0.826	-0.872	15.273	-16.549	-16.549	0.000	0.000	0.000	0.000
318	B	327	PHE	0	-0.015	-0.003	9.877	-0.095	-0.095	0.000	0.000	0.000	0.000
319	B	328	ASP	-1	-0.732	-0.869	14.898	-14.914	-14.914	0.000	0.000	0.000	0.000
320	B	329	ARG	1	0.879	0.910	13.886	20.044	20.044	0.000	0.000	0.000	0.000
321	B	330	ARG	1	0.937	0.993	17.514	13.091	13.091	0.000	0.000	0.000	0.000
322	B	331	ASN	0	-0.105	-0.076	20.674	1.107	1.107	0.000	0.000	0.000	0.000
323	B	332	ASN	0	-0.035	0.000	17.197	-0.677	-0.677	0.000	0.000	0.000	0.000
324	B	333	ARG	1	0.885	0.937	17.585	14.799	14.799	0.000	0.000	0.000	0.000
325	B	334	ILE	0	0.029	0.018	12.070	-0.650	-0.650	0.000	0.000	0.000	0.000
326	B	335	GLY	0	-0.004	-0.009	16.239	1.044	1.044	0.000	0.000	0.000	0.000
327	B	336	PHE	0	-0.029	-0.012	13.568	-1.026	-1.026	0.000	0.000	0.000	0.000
328	B	337	ALA	0	0.033	0.013	18.631	1.094	1.094	0.000	0.000	0.000	0.000
329	B	338	LEU	0	-0.057	-0.019	19.980	-0.882	-0.882	0.000	0.000	0.000	0.000
330	B	339	ALA	0	0.016	-0.003	18.908	0.375	0.375	0.000	0.000	0.000	0.000
331	B	340	ARG	0	-0.042	-0.002	21.012	-1.700	-1.700	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #332(B:342:A5T)