FMO DATABASE

FMODB ID: 9YVN2

Calculation Name: 3G72-B-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1s,5r)-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: A6T

PDB ID: 3G72

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	-5279973.5561
FMO2-HF: Nuclear repulsion	5147526.523174
FMO2-HF: Total energy	-132447.032926
FMO2-MP2: Total energy	-132827.313128

3D Structure

Snapshot

Ligand structure

A6T

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.
-136.539	-84.772	98.935	-38.294	-112.405	0.155

Interactive mode: IFIE and PIEDA for fragment #331(B:343:A6T )

Summations of interaction energy for fragment #331(B:343:A6T )

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.
-136.539	-84.772	98.935	-38.294	-112.405	-0.155

Interaction energy analysis for fragmet #331(B:343:A6T )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.154 / q_NPA : -0.037

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	0.754	0.865	19.279	0.947	0.947	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.060	0.031	17.357	-0.060	-0.060	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.033	0.024	12.497	0.125	0.125	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.022	0.016	14.697	-0.149	-0.149	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.067	-0.019	9.933	-0.037	-0.037	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.001	-0.006	11.407	0.251	0.251	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.036	-0.010	10.063	-0.492	-0.492	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.037	0.012	6.477	0.222	0.222	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.039	0.021	7.263	-0.301	-0.301	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.803	-0.898	8.804	-1.645	-1.645	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.089	-0.054	4.073	-0.582	-0.398	0.000	-0.013	-0.170	0.000
12	B	19	GLN	0	0.025	0.053	2.758	-4.406	-2.609	0.938	-0.602	-2.133	-0.001
13	B	20	TYR	0	0.009	0.013	5.273	0.691	0.849	-0.001	-0.003	-0.153	0.000
14	B	21	TYR	0	0.015	-0.001	6.490	-0.544	-0.544	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.059	0.031	8.068	0.305	0.305	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.983	-0.984	10.160	-0.728	-0.728	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.040	-0.014	9.627	-0.091	-0.091	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.009	0.005	13.145	0.141	0.141	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.022	-0.018	9.667	-0.093	-0.093	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.055	0.034	13.826	0.087	0.087	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.104	-0.045	16.575	-0.105	-0.105	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.026	-0.011	20.056	0.033	0.033	0.000	0.000	0.000	0.000
23	B	30	PRO	0	-0.004	-0.002	16.827	0.046	0.046	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.022	0.015	12.970	0.115	0.115	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.021	-0.020	13.027	0.051	0.051	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.004	0.024	7.137	0.211	0.211	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.950	0.994	7.588	0.855	0.855	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.013	-0.013	6.370	0.182	0.182	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.068	0.051	2.435	-1.756	-0.679	1.812	-0.474	-2.414	0.001
30	B	37	PHE	0	-0.018	-0.009	4.499	-0.066	0.046	-0.001	-0.012	-0.099	0.000
31	B	38	ASP	-1	-0.665	-0.795	1.934	-36.134	-35.534	14.263	-5.904	-8.960	-0.064
32	B	39	THR	0	-0.042	-0.017	4.438	-0.074	0.137	-0.001	-0.027	-0.184	0.000
33	B	40	GLY	0	0.037	0.012	2.145	2.676	1.931	2.614	-0.524	-1.345	-0.002
34	B	41	SER	0	-0.079	-0.071	2.117	-1.814	-0.485	6.375	-1.829	-5.875	-0.022
35	B	42	SER	0	0.003	-0.008	4.038	0.493	0.798	0.004	-0.078	-0.231	0.000
36	B	43	ASN	0	-0.014	-0.002	5.094	0.806	0.806	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.008	0.010	5.008	-1.264	-1.147	-0.001	-0.005	-0.111	0.000
38	B	45	TRP	0	0.003	-0.003	2.474	-4.723	-0.656	3.676	-1.434	-6.309	-0.009
39	B	46	VAL	0	0.018	0.020	3.833	0.464	0.991	0.072	-0.126	-0.473	0.001
40	B	47	PRO	0	0.032	0.030	2.592	-2.655	-0.556	1.083	-0.823	-2.358	0.008
41	B	48	SER	0	-0.007	-0.007	4.395	-1.471	-1.423	0.012	0.016	-0.076	0.000
42	B	49	SER	0	0.011	-0.005	7.932	0.070	0.070	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.881	0.943	10.986	-1.114	-1.114	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.051	0.007	3.932	0.152	0.465	0.000	-0.041	-0.272	0.000
45	B	52	SER	0	0.008	0.017	9.745	-0.247	-0.247	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.919	0.945	9.196	-1.263	-1.263	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.016	-0.004	12.313	-0.076	-0.076	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.007	0.010	7.719	0.030	0.030	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.010	-0.021	8.385	0.098	0.098	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.059	0.020	3.952	-0.476	-0.260	0.001	-0.047	-0.170	0.000
51	B	59	VAL	0	-0.074	-0.026	5.626	-0.412	-0.393	-0.001	-0.001	-0.017	0.000
52	B	60	TYR	0	-0.020	-0.011	7.207	0.006	0.006	0.000	0.000	0.000	0.000
53	B	61	HIS	0	0.005	0.033	2.807	-3.949	-1.088	0.752	-1.174	-2.439	-0.011
54	B	62	LYS	1	0.834	0.903	5.620	0.136	0.178	-0.001	-0.001	-0.040	0.000
55	B	63	LEU	0	-0.037	-0.026	6.164	0.604	0.604	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.031	-0.020	8.039	-0.394	-0.394	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.835	-0.909	9.942	0.826	0.826	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.007	-0.010	13.408	-0.134	-0.134	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.118	-0.064	15.053	-0.117	-0.117	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.881	-0.935	16.745	0.345	0.345	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.110	-0.069	16.626	-0.094	-0.094	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.044	-0.034	18.614	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.053	-0.014	18.830	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.005	0.019	14.142	-0.032	-0.032	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.923	0.954	17.623	-0.102	-0.102	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.037	0.023	17.108	0.074	0.074	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.792	0.885	15.265	-0.287	-0.287	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.045	0.019	15.100	-0.036	-0.036	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.055	-0.016	13.741	0.008	0.008	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.878	-0.935	12.229	1.161	1.161	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.062	-0.032	7.719	-0.204	-0.204	0.000	0.000	0.000	0.000
72	B	80	THR	0	-0.022	-0.019	7.758	0.249	0.249	0.000	0.000	0.000	0.000
73	B	81	LEU	0	0.028	0.021	2.693	-2.765	-0.800	1.317	-0.617	-2.665	0.006
74	B	82	ARG	1	0.938	0.965	6.116	-1.212	-1.212	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.035	0.024	2.438	-11.918	-6.810	2.315	-2.112	-5.311	0.014
76	B	84	SER	0	0.009	0.000	5.834	-0.435	-0.435	0.000	0.000	0.000	0.000
77	B	85	THR	0	-0.030	-0.056	7.312	-0.550	-0.550	0.000	0.000	0.000	0.000
78	B	86	GLY	0	-0.016	-0.014	8.103	-0.539	-0.539	0.000	0.000	0.000	0.000
79	B	87	THR	0	-0.053	-0.031	7.089	0.416	0.416	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.029	0.023	2.317	-1.414	-0.295	1.802	-0.472	-2.449	0.000
81	B	89	SER	0	-0.010	-0.021	5.169	-0.543	-0.487	-0.001	-0.002	-0.053	0.000
82	B	90	GLY	0	0.109	0.044	7.165	0.569	0.569	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.025	0.025	8.348	-0.347	-0.347	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.016	-0.007	10.005	0.065	0.065	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.030	-0.028	11.707	-0.039	-0.039	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.015	-0.022	13.229	-0.102	-0.102	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.671	-0.809	14.810	0.291	0.291	0.000	0.000	0.000	0.000
88	B	96	ILE	0	0.000	0.008	16.282	-0.101	-0.101	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.005	0.000	11.257	0.050	0.050	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.040	-0.025	15.532	-0.084	-0.084	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.042	0.004	13.480	-0.034	-0.034	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.074	0.041	16.019	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.036	-0.005	17.923	0.037	0.037	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.004	-0.001	19.040	0.077	0.077	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.039	-0.011	19.030	-0.020	-0.020	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.029	0.020	16.554	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.028	-0.006	17.274	0.058	0.058	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.007	0.017	11.656	-0.118	-0.118	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.047	-0.034	13.262	0.214	0.214	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.016	-0.004	8.594	-0.351	-0.351	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.016	0.003	6.698	-0.026	-0.026	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.771	-0.876	6.551	1.992	1.992	0.000	0.000	0.000	0.000
103	B	111	VAL	0	0.011	-0.008	2.746	-1.864	-1.437	2.416	-0.567	-2.276	0.005
104	B	112	THR	0	-0.026	-0.039	5.360	-0.019	0.062	-0.001	-0.004	-0.076	0.000
105	B	113	GLU	-1	-0.940	-0.974	7.526	1.629	1.629	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.038	0.016	1.870	-0.243	-1.962	9.618	-1.780	-6.119	0.008
107	B	115	PRO	0	-0.047	0.015	5.787	-0.467	-0.467	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.035	0.003	7.423	0.256	0.256	0.000	0.000	0.000	0.000
109	B	117	LEU	0	0.006	0.040	6.816	-0.173	-0.173	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.039	0.026	2.879	-3.377	-2.226	2.895	-0.849	-3.197	0.004
111	B	119	PHE	0	0.045	-0.012	2.096	-8.767	-2.659	10.117	-3.837	-12.388	-0.002
112	B	120	MET	0	-0.009	-0.008	3.133	-5.199	-4.098	0.107	-0.150	-1.058	-0.003
113	B	121	LEU	0	-0.063	-0.027	4.525	-0.961	-0.703	0.001	-0.036	-0.223	0.000
114	B	122	ALA	0	-0.018	0.007	2.335	-1.645	-0.878	6.355	-2.606	-4.516	-0.004
115	B	123	GLU	-1	-0.897	-0.965	3.588	-1.480	-2.699	0.185	1.602	-0.568	-0.001
116	B	124	PHE	0	-0.088	-0.045	2.228	-7.947	-3.099	6.164	-2.522	-8.491	0.005
117	B	125	ASP	-1	-0.818	-0.940	2.901	-7.835	-5.199	0.801	-1.008	-2.428	-0.006
118	B	126	GLY	0	0.037	-0.003	2.990	-1.506	1.062	3.564	-1.718	-4.414	-0.011
119	B	127	VAL	0	-0.044	0.000	2.053	-8.407	-3.091	5.019	-2.256	-8.078	0.012
120	B	128	VAL	0	0.021	0.003	4.643	0.641	0.993	-0.001	-0.030	-0.322	0.000
121	B	129	GLY	0	-0.004	0.006	5.568	-1.256	-1.256	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.067	-0.048	6.265	1.606	1.606	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.016	0.008	7.220	0.594	0.594	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.032	0.004	8.050	0.503	0.503	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.070	0.022	10.433	-0.163	-0.163	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.925	-0.967	12.346	-1.015	-1.015	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.075	-0.034	6.469	-0.503	-0.503	0.000	0.000	0.000	0.000
128	B	136	ALA	0	-0.013	0.015	8.437	-0.154	-0.154	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.017	-0.006	5.515	0.431	0.431	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.005	-0.012	9.455	-0.027	-0.027	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.885	0.940	12.432	0.182	0.182	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.030	-0.006	10.725	0.022	0.022	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.007	0.002	12.202	-0.182	-0.182	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.057	0.051	10.539	0.125	0.125	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.075	0.019	10.898	0.173	0.173	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.031	0.010	12.834	0.148	0.148	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.843	-0.923	14.604	-1.272	-1.272	0.000	0.000	0.000	0.000
138	B	146	ASN	0	0.015	-0.021	15.205	0.168	0.168	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.044	-0.012	15.744	0.101	0.101	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.017	-0.014	17.607	0.078	0.078	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.053	-0.023	20.574	0.079	0.079	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.059	-0.034	21.007	0.060	0.060	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.009	0.007	24.009	0.041	0.041	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.042	-0.020	22.782	0.029	0.029	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.058	-0.026	18.859	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.884	0.953	23.581	0.875	0.875	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.884	-0.955	22.720	-0.851	-0.851	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.880	-0.929	19.542	-0.934	-0.934	0.000	0.000	0.000	0.000
149	B	157	VAL	0	0.005	0.002	17.352	-0.086	-0.086	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.020	-0.007	10.896	0.045	0.045	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.008	-0.048	15.351	-0.053	-0.053	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.037	-0.039	8.534	-0.027	-0.027	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.021	0.015	13.864	0.068	0.068	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.040	-0.048	7.252	0.080	0.080	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.062	0.038	13.397	0.130	0.130	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.909	0.924	13.418	0.903	0.903	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.832	-0.918	12.318	-1.141	-1.141	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.125	-0.072	14.542	0.132	0.132	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.793	-0.838	17.506	-0.658	-0.658	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.101	-0.085	19.584	0.069	0.069	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.030	-0.031	22.159	-0.023	-0.023	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.060	-0.026	20.042	0.052	0.052	0.000	0.000	0.000	0.000
163	B	171	SER	0	-0.016	-0.006	20.625	-0.032	-0.032	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.003	0.006	17.808	-0.056	-0.056	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.057	0.024	14.154	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.039	-0.005	13.616	-0.227	-0.227	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.091	-0.054	14.272	0.227	0.227	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.013	0.035	9.746	-0.115	-0.115	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.006	-0.003	14.169	0.226	0.226	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.013	-0.013	13.904	-0.101	-0.101	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.018	-0.009	17.591	0.145	0.145	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.004	-0.029	19.653	0.119	0.119	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.021	0.031	19.419	-0.183	-0.183	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.860	-0.934	20.666	-0.849	-0.849	0.000	0.000	0.000	0.000
175	B	183	PRO	0	0.014	-0.010	22.546	-0.034	-0.034	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.071	-0.033	24.130	0.047	0.047	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.006	-0.002	20.169	0.013	0.013	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.002	0.022	21.208	-0.089	-0.089	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.954	-0.976	23.030	-0.620	-0.620	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.020	-0.010	25.250	-0.029	-0.029	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.043	-0.035	26.360	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.027	0.020	19.116	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.079	-0.031	21.903	0.084	0.084	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.054	-0.054	19.371	-0.043	-0.043	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.049	-0.013	17.277	0.106	0.106	0.000	0.000	0.000	0.000
186	B	194	ASN	0	0.000	-0.016	17.731	-0.132	-0.132	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.029	0.000	12.791	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.058	-0.019	14.173	0.113	0.113	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.937	0.960	13.224	0.944	0.944	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.032	0.022	14.366	-0.099	-0.099	0.000	0.000	0.000	0.000
191	B	199	GLY	0	-0.005	-0.006	12.598	0.110	0.110	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.033	-0.027	7.665	-0.219	-0.219	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.025	0.019	7.782	0.549	0.549	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.041	-0.026	9.114	-0.149	-0.149	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.011	0.004	10.872	0.154	0.154	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.020	-0.007	13.972	0.043	0.043	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.040	-0.001	14.482	-0.104	-0.104	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.841	0.910	17.383	0.596	0.596	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.071	0.040	19.883	0.053	0.053	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.008	-0.001	17.116	-0.074	-0.074	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.001	-0.007	20.312	0.074	0.074	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.026	0.019	22.187	-0.042	-0.042	0.000	0.000	0.000	0.000
203	B	211	GLY	0	-0.006	-0.011	24.265	0.037	0.037	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.057	-0.026	26.759	-0.018	-0.018	0.000	0.000	0.000	0.000
205	B	213	SER	0	0.005	-0.004	28.212	-0.011	-0.011	0.000	0.000	0.000	0.000
206	B	214	THR	0	-0.026	-0.003	23.824	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	215	LEU	0	-0.068	-0.017	22.131	0.038	0.038	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.028	-0.002	18.525	0.041	0.041	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.111	-0.034	15.778	-0.026	-0.026	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.845	-0.927	20.527	-0.246	-0.246	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.974	-0.983	23.300	-0.180	-0.180	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.040	-0.009	20.388	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.003	-0.004	12.205	-0.079	-0.079	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.054	0.018	10.962	0.082	0.082	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.029	-0.008	3.716	-0.130	0.086	0.003	-0.029	-0.190	0.000
216	B	225	VAL	0	0.002	0.002	7.960	0.037	0.037	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.783	-0.909	2.275	-5.892	-7.782	9.972	-2.550	-5.532	-0.038
218	B	227	THR	0	-0.014	-0.031	5.264	-0.521	-0.521	0.000	0.000	0.000	0.000
219	B	228	GLY	0	0.046	0.044	2.648	-0.324	0.903	0.816	-0.636	-1.406	0.001
220	B	229	ALA	0	-0.031	0.000	2.495	-11.314	-7.215	3.323	-2.426	-4.997	-0.036
221	B	230	SER	0	-0.011	-0.044	2.659	-1.978	-0.330	0.552	-0.563	-1.636	-0.010
222	B	231	TYR	0	-0.024	-0.019	4.429	0.825	1.032	0.000	-0.024	-0.183	0.000
223	B	232	ILE	0	-0.021	0.013	7.517	-0.247	-0.247	0.000	0.000	0.000	0.000
224	B	233	SER	0	0.003	-0.003	6.995	0.436	0.436	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.062	0.025	9.496	-0.205	-0.205	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.033	0.021	11.897	0.172	0.172	0.000	0.000	0.000	0.000
227	B	236	THR	0	-0.013	-0.064	13.706	-0.086	-0.086	0.000	0.000	0.000	0.000
228	B	237	SER	0	0.010	0.008	15.769	-0.078	-0.078	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.036	-0.010	15.771	-0.081	-0.081	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.002	0.004	13.265	-0.071	-0.071	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.918	-0.962	16.675	0.306	0.306	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.969	0.985	19.890	0.045	0.045	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.009	-0.004	16.565	-0.027	-0.027	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.009	-0.012	15.797	-0.037	-0.037	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.981	-0.979	20.886	0.045	0.045	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.053	-0.020	23.547	-0.009	-0.009	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.049	-0.027	19.471	-0.020	-0.020	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.006	0.017	23.620	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.016	-0.002	19.797	0.003	0.003	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.908	0.939	21.559	-0.046	-0.046	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.938	0.978	16.393	-0.632	-0.632	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.822	0.909	15.130	-0.161	-0.161	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.023	-0.025	16.028	0.018	0.018	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.015	0.002	11.333	0.139	0.139	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.808	-0.881	12.090	0.177	0.177	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.061	0.017	13.970	0.108	0.108	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.029	-0.024	16.438	-0.077	-0.077	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.088	0.059	18.959	0.031	0.031	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.964	0.983	21.559	0.050	0.050	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.050	-0.003	18.095	-0.005	-0.005	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.017	-0.007	23.378	-0.022	-0.022	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.908	-0.959	26.129	-0.127	-0.127	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.027	0.056	22.624	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	263	PRO	0	0.019	-0.002	23.292	-0.015	-0.015	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.131	-0.082	25.168	0.001	0.001	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.030	-0.009	21.178	0.016	0.016	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.014	0.006	24.175	-0.023	-0.023	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.844	-0.921	23.061	-0.526	-0.526	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.004	0.001	18.072	0.051	0.051	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.013	0.016	20.433	-0.087	-0.087	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.039	0.018	15.052	0.026	0.026	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.076	0.038	18.674	-0.050	-0.050	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.013	0.018	15.563	0.009	0.009	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.047	-0.002	19.328	0.005	0.005	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.074	-0.046	21.661	0.015	0.015	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.929	0.998	22.074	0.823	0.823	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.845	-0.942	22.190	-0.575	-0.575	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.058	-0.038	18.378	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.019	-0.007	19.566	-0.007	-0.007	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.041	-0.018	15.329	-0.057	-0.057	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.041	0.027	19.860	0.084	0.084	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.063	0.020	19.782	-0.074	-0.074	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.020	-0.015	19.255	-0.031	-0.031	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.818	-0.900	16.989	-0.944	-0.944	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.050	-0.050	14.782	-0.138	-0.138	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.032	-0.009	15.257	0.051	0.051	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.042	0.031	9.772	-0.067	-0.067	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.043	-0.023	15.549	0.103	0.103	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.829	-0.928	14.532	-0.585	-0.585	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.076	-0.044	18.756	0.059	0.059	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.112	0.041	22.380	-0.015	-0.015	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.069	-0.035	25.225	0.030	0.030	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.075	0.020	26.007	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.865	0.943	26.737	0.004	0.004	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.894	0.940	22.444	0.129	0.129	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.002	0.002	20.321	-0.004	-0.004	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.039	0.019	12.569	-0.008	-0.008	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.041	0.022	14.803	-0.089	-0.089	0.000	0.000	0.000	0.000
289	B	299	ALA	0	-0.004	0.028	10.615	0.049	0.049	0.000	0.000	0.000	0.000
290	B	300	ILE	0	-0.017	-0.022	10.981	-0.274	-0.274	0.000	0.000	0.000	0.000
291	B	301	HIS	0	-0.036	-0.015	9.385	0.397	0.397	0.000	0.000	0.000	0.000
292	B	302	ALA	0	-0.002	0.003	10.796	-0.100	-0.100	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.009	-0.026	5.125	0.563	0.563	0.000	0.000	0.000	0.000
294	B	304	ASP	-1	-0.831	-0.854	9.668	0.540	0.540	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.013	-0.008	5.404	0.455	0.455	0.000	0.000	0.000	0.000
296	B	306	PRO	0	0.017	0.012	7.057	-0.407	-0.407	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.033	0.050	9.029	-0.211	-0.211	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.023	-0.041	9.640	0.155	0.155	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.002	-0.012	6.156	-0.049	-0.049	0.000	0.000	0.000	0.000
300	B	310	GLY	0	0.021	0.029	9.096	-0.124	-0.124	0.000	0.000	0.000	0.000
301	B	311	PRO	0	-0.018	-0.036	10.422	0.000	0.000	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.078	-0.057	7.767	-0.189	-0.189	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.048	0.028	9.987	0.215	0.215	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.016	0.002	5.744	-0.103	-0.103	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.019	-0.013	7.817	0.133	0.133	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.107	0.055	6.580	-0.288	-0.288	0.000	0.000	0.000	0.000
307	B	317	ALA	0	-0.002	-0.016	6.997	0.688	0.688	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.047	-0.048	8.744	0.348	0.348	0.000	0.000	0.000	0.000
309	B	319	PHE	0	0.002	-0.002	11.031	0.323	0.323	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.020	-0.005	9.003	0.141	0.141	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.904	0.962	9.092	2.357	2.357	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.778	0.912	14.070	1.077	1.077	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.057	-0.029	16.063	0.205	0.205	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.138	0.082	15.538	-0.228	-0.228	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.056	-0.045	12.696	0.064	0.064	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.788	-0.817	15.129	-1.241	-1.241	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.014	-0.022	10.029	-0.006	-0.006	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.725	-0.854	14.492	-0.947	-0.947	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.893	0.929	13.643	1.518	1.518	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.922	0.979	17.178	0.764	0.764	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.121	-0.090	20.260	0.144	0.144	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.022	0.007	16.682	-0.056	-0.056	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.882	0.945	17.114	0.952	0.952	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.030	0.016	11.750	-0.107	-0.107	0.000	0.000	0.000	0.000
325	B	335	GLY	0	0.000	-0.002	15.887	0.153	0.153	0.000	0.000	0.000	0.000
326	B	336	PHE	0	-0.031	-0.014	13.592	-0.124	-0.124	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.024	0.014	18.750	0.128	0.128	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.065	-0.022	19.947	-0.102	-0.102	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.000	-0.008	18.147	0.025	0.025	0.000	0.000	0.000	0.000
330	B	340	ARG	0	0.023	0.014	20.265	-0.211	-0.211	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:343:A6T )