FMO DATABASE

FMODB ID: X16RZ

Calculation Name: 3G6Z-B-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1r,5s)-n-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-n-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ligand 3-letter code: A7T

PDB ID: 3G6Z

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	331
LigandCharge	A7T=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5195519.911123
FMO2-HF: Nuclear repulsion	5063574.918929
FMO2-HF: Total energy	-131944.992194
FMO2-MP2: Total energy	-132324.514133

3D Structure

Snapshot

Ligand structure

A7T

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.
-374.383	-303.932	74.808	-41.620	-103.643	0.322

Interactive mode: IFIE and PIEDA for fragment #331(B:342:A7T)

Summations of interaction energy for fragment #331(B:342:A7T)

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.
-374.383	-303.932	74.808	-41.62	-103.643	-0.322

Interaction energy analysis for fragmet #331(B:342:A7T)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.677 / q_NPA : 0.866

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	0.727	0.806	19.231	14.589	14.589	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.050	0.024	17.671	-0.367	-0.367	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.011	0.026	13.056	0.772	0.772	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.026	0.012	15.237	-0.587	-0.587	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.049	-0.027	10.500	-0.707	-0.707	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.042	-0.026	11.404	1.651	1.651	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.023	-0.010	10.088	-2.424	-2.424	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.046	0.027	5.796	1.145	1.145	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.049	0.011	7.217	-1.262	-1.262	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.814	-0.898	8.845	-18.919	-18.919	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.111	-0.054	3.980	-2.023	-1.830	0.000	-0.019	-0.173	0.000
12	B	19	GLN	0	0.015	0.021	2.450	-7.654	-5.184	1.876	-1.205	-3.141	-0.004
13	B	20	TYR	0	0.023	0.005	5.091	2.208	2.346	-0.001	-0.005	-0.132	0.000
14	B	21	TYR	0	0.007	-0.001	6.724	-2.301	-2.301	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.049	0.027	8.446	1.903	1.903	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.962	-0.983	10.309	-17.005	-17.005	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.050	-0.017	9.507	0.015	0.015	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.007	0.008	12.879	0.216	0.216	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.026	-0.016	9.214	-0.149	-0.149	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.045	0.023	13.512	0.232	0.232	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.117	-0.038	16.291	0.090	0.090	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.036	-0.009	19.841	0.314	0.314	0.000	0.000	0.000	0.000
23	B	30	PRO	0	-0.009	-0.013	16.843	-0.260	-0.260	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.033	0.032	12.729	-0.334	-0.334	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.003	0.002	12.162	-0.403	-0.403	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.015	-0.015	6.877	-0.194	-0.194	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.921	0.974	6.897	19.574	19.574	0.000	0.000	0.000	0.000
28	B	35	VAL	0	0.006	0.008	6.068	-1.376	-1.376	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.060	0.036	2.580	-0.720	0.830	1.366	-0.415	-2.500	0.001
30	B	37	PHE	0	-0.009	-0.007	4.735	-0.671	-0.515	-0.001	-0.007	-0.148	0.000
31	B	38	ASP	-1	-0.735	-0.859	2.185	-127.739	-121.011	7.604	-6.284	-8.049	-0.082
32	B	39	THR	0	-0.004	-0.017	4.616	-0.709	-0.454	-0.001	-0.019	-0.235	0.000
33	B	40	GLY	0	0.007	0.013	2.419	7.764	8.201	0.741	-0.312	-0.866	-0.002
34	B	41	SER	0	-0.079	-0.051	2.147	-1.728	1.742	2.927	-2.232	-4.164	-0.026
35	B	42	SER	0	0.033	-0.009	4.143	1.794	2.009	0.002	-0.050	-0.167	0.000
36	B	43	ASN	0	-0.017	0.002	5.217	2.688	2.688	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.024	0.016	5.623	-2.986	-2.986	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.012	-0.006	2.556	-4.377	0.090	3.329	-1.660	-6.136	-0.009
39	B	46	VAL	0	0.022	0.018	3.430	-0.311	0.557	0.536	-0.292	-1.113	0.000
40	B	47	PRO	0	0.054	0.031	2.130	-0.564	0.508	1.708	-0.212	-2.569	-0.001
41	B	48	SER	0	-0.005	0.016	4.451	0.865	0.936	0.011	0.014	-0.097	0.000
42	B	49	SER	0	0.041	0.014	7.914	-0.270	-0.270	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.882	0.937	10.783	13.398	13.398	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.076	-0.027	3.897	-3.473	-3.092	0.001	-0.067	-0.315	0.000
45	B	52	SER	0	0.029	0.020	9.668	0.156	0.156	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.924	0.957	8.519	15.396	15.396	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.037	-0.020	11.800	0.103	0.103	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.031	0.027	9.198	0.301	0.301	0.000	0.000	0.000	0.000
49	B	56	THR	0	-0.001	-0.022	8.781	-0.951	-0.951	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.043	0.021	4.664	-0.532	-0.406	-0.001	-0.005	-0.120	0.000
51	B	59	VAL	0	-0.042	-0.008	6.117	0.430	0.430	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.037	-0.027	7.031	1.225	1.225	0.000	0.000	0.000	0.000
53	B	61	HIS	0	-0.003	0.028	3.018	-3.774	-1.679	1.586	-1.038	-2.644	-0.014
54	B	62	LYS	1	0.911	0.945	5.617	19.867	19.867	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.047	-0.027	6.063	-1.468	-1.468	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.020	0.004	8.230	0.767	0.767	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.803	-0.900	10.105	-12.369	-12.369	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.001	-0.011	13.448	0.362	0.362	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.146	-0.075	15.124	0.528	0.528	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.879	-0.922	17.094	-11.176	-11.176	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.115	-0.092	16.497	0.119	0.119	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.026	-0.024	18.477	0.055	0.055	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.055	-0.030	18.548	0.361	0.361	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.015	0.023	14.338	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.889	0.946	17.290	11.686	11.686	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.031	0.017	17.011	-0.520	-0.520	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.852	0.913	15.598	13.417	13.417	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.009	0.001	14.887	0.457	0.457	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.026	-0.004	13.753	0.263	0.263	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.909	-0.948	12.148	-14.266	-14.266	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.018	-0.015	7.692	-0.252	-0.252	0.000	0.000	0.000	0.000
72	B	80	THR	0	-0.039	-0.025	7.310	0.361	0.361	0.000	0.000	0.000	0.000
73	B	81	LEU	0	0.013	0.022	2.693	-3.433	-1.363	2.108	-0.861	-3.317	0.010
74	B	82	ARG	1	0.918	0.957	6.174	19.246	19.246	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.053	0.026	2.286	-6.538	-3.489	1.120	-1.038	-3.132	0.001
76	B	84	SER	0	0.006	-0.006	6.143	1.107	1.107	0.000	0.000	0.000	0.000
77	B	85	THR	0	-0.034	-0.037	7.158	0.922	0.922	0.000	0.000	0.000	0.000
78	B	86	GLY	0	0.007	0.007	8.406	0.984	0.984	0.000	0.000	0.000	0.000
79	B	87	THR	0	-0.057	-0.035	7.571	-1.236	-1.236	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.053	0.036	2.647	-1.313	0.320	0.669	-0.488	-1.814	0.000
81	B	89	SER	0	0.002	-0.005	5.883	-0.175	-0.175	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.074	0.017	7.185	-0.287	-0.287	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.027	0.003	8.197	0.673	0.673	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.014	0.002	9.967	-0.515	-0.515	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.010	-0.018	11.560	1.212	1.212	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.031	-0.019	13.089	-0.206	-0.206	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.661	-0.795	14.407	-12.699	-12.699	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.015	-0.004	15.835	-0.547	-0.547	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.011	-0.002	11.321	-0.329	-0.329	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.016	-0.011	15.363	0.407	0.407	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.052	0.010	13.868	-0.780	-0.780	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.101	0.050	16.145	0.373	0.373	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.046	0.033	18.532	0.230	0.230	0.000	0.000	0.000	0.000
94	B	102	ILE	0	0.027	0.026	19.065	0.586	0.586	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.012	-0.003	19.405	-0.286	-0.286	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.037	0.028	16.955	0.494	0.494	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.047	-0.013	17.574	-0.081	-0.081	0.000	0.000	0.000	0.000
98	B	106	GLN	0	-0.017	-0.015	12.064	0.215	0.215	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.058	-0.035	13.466	0.868	0.868	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.006	0.004	7.900	-1.311	-1.311	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.014	0.007	6.892	1.129	1.129	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.794	-0.899	5.880	-15.979	-15.910	-0.001	-0.002	-0.067	0.000
103	B	111	VAL	0	-0.022	-0.028	2.572	-0.369	-0.534	3.145	-0.628	-2.352	0.002
104	B	112	THR	0	0.005	-0.016	5.272	0.209	0.277	-0.001	-0.009	-0.059	0.000
105	B	113	GLU	-1	-0.926	-0.963	7.577	-14.458	-14.458	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.014	-0.005	3.254	-3.218	-1.109	0.835	-0.540	-2.404	0.004
107	B	115	PRO	0	-0.037	0.004	5.961	0.729	0.729	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.038	0.023	7.335	-1.118	-1.118	0.000	0.000	0.000	0.000
109	B	117	LEU	0	0.017	0.024	6.067	-0.948	-0.948	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.029	0.013	2.153	-0.528	0.453	2.812	-0.915	-2.878	0.004
111	B	119	PHE	0	0.026	-0.008	2.348	-9.728	-3.701	6.912	-2.741	-10.198	-0.003
112	B	120	MET	0	0.018	0.013	2.794	-4.820	-3.132	0.352	-0.686	-1.354	-0.010
113	B	121	LEU	0	-0.050	-0.027	3.074	0.644	1.350	0.093	-0.121	-0.678	0.000
114	B	122	ALA	0	-0.030	0.003	2.275	-3.364	-0.904	2.515	-1.580	-3.395	-0.008
115	B	123	GLU	-1	-0.860	-0.936	3.116	-19.782	-19.799	0.108	0.458	-0.548	-0.001
116	B	124	PHE	0	-0.123	-0.059	2.563	-6.968	-1.323	4.360	-1.919	-8.085	-0.001
117	B	125	ASP	-1	-0.801	-0.940	2.453	-31.056	-28.689	1.504	-1.443	-2.428	-0.021
118	B	126	GLY	0	0.029	0.001	2.655	-4.665	-2.336	3.816	-1.915	-4.231	-0.010
119	B	127	VAL	0	-0.053	-0.017	2.096	-6.205	-4.858	8.759	-1.675	-8.431	0.003
120	B	128	VAL	0	0.025	0.000	4.642	2.352	2.665	0.000	-0.030	-0.282	0.000
121	B	129	GLY	0	0.008	0.011	5.869	-2.535	-2.535	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.060	-0.037	6.503	5.750	5.750	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.017	0.014	7.733	2.125	2.125	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.008	0.002	8.563	2.881	2.881	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.059	0.027	10.928	-1.312	-1.312	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.963	-0.985	13.046	-19.144	-19.144	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.069	-0.034	7.200	-2.929	-2.929	0.000	0.000	0.000	0.000
128	B	136	ALA	0	0.014	0.026	8.883	-2.138	-2.138	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.021	0.007	6.149	2.293	2.293	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.007	-0.016	9.932	0.400	0.400	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.880	0.938	12.708	18.202	18.202	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.016	0.007	11.070	0.913	0.913	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.010	-0.009	12.698	-1.105	-1.105	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.054	0.045	10.969	0.184	0.184	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.064	0.027	11.579	1.205	1.205	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.026	0.000	13.053	1.214	1.214	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.846	-0.913	15.013	-17.882	-17.882	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.038	-0.036	15.868	1.661	1.661	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.012	-0.009	15.960	0.809	0.809	0.000	0.000	0.000	0.000
140	B	148	ILE	0	0.022	0.014	17.904	0.745	0.745	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.100	-0.038	21.019	0.937	0.937	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.055	-0.038	22.209	0.386	0.386	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.026	-0.005	24.514	0.533	0.533	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.025	-0.016	23.022	0.336	0.336	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.061	-0.022	19.136	0.105	0.105	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.929	0.969	23.673	12.057	12.057	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.887	-0.942	23.016	-11.771	-11.771	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.894	-0.936	19.993	-14.760	-14.760	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.046	-0.028	17.770	-0.724	-0.724	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.006	-0.005	10.821	0.238	0.238	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.004	0.064	15.097	-0.496	-0.496	0.000	0.000	0.000	0.000
152	B	160	PHE	0	0.035	0.004	8.488	-0.042	-0.042	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.052	0.027	13.942	0.118	0.118	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.048	-0.044	7.197	0.604	0.604	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.062	0.039	13.239	0.664	0.664	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.899	0.946	13.258	14.907	14.907	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.838	-0.922	12.266	-16.752	-16.752	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.106	-0.049	14.597	0.860	0.860	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.895	-0.946	17.720	-12.076	-12.076	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.088	-0.046	20.104	0.945	0.945	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.020	-0.023	21.398	-0.206	-0.206	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.019	-0.012	22.160	-0.282	-0.282	0.000	0.000	0.000	0.000
163	B	171	SER	0	0.000	-0.001	18.600	0.109	0.109	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.001	0.031	17.810	-0.202	-0.202	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.044	0.018	14.323	-0.134	-0.134	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.066	0.009	13.485	-1.057	-1.057	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.040	-0.017	14.763	0.654	0.654	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.029	0.037	11.020	-0.466	-0.466	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.032	-0.016	14.125	1.202	1.202	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.016	-0.031	13.768	-0.683	-0.683	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.011	-0.010	17.482	0.948	0.948	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.026	-0.024	19.779	0.918	0.918	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.047	0.008	19.591	-1.098	-1.098	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.867	-0.932	20.984	-12.920	-12.920	0.000	0.000	0.000	0.000
175	B	183	PRO	0	-0.031	-0.029	22.574	-0.224	-0.224	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.034	-0.018	24.621	0.422	0.422	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.005	0.002	20.379	0.293	0.293	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.034	0.002	21.273	-0.665	-0.665	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.966	-0.971	23.202	-11.214	-11.214	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.056	-0.022	25.342	-0.225	-0.225	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.004	-0.020	26.103	-0.172	-0.172	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.011	0.017	19.134	-0.101	-0.101	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.026	-0.007	21.805	0.599	0.599	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.041	-0.024	19.739	-0.425	-0.425	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.034	-0.007	17.431	0.794	0.794	0.000	0.000	0.000	0.000
186	B	194	ASN	0	0.015	0.005	18.373	-0.854	-0.854	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.042	-0.013	13.385	-0.333	-0.333	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.036	-0.014	14.696	1.163	1.163	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.920	0.963	13.212	21.130	21.130	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.046	0.024	14.769	-0.950	-0.950	0.000	0.000	0.000	0.000
191	B	199	GLY	0	-0.011	-0.003	12.947	0.529	0.529	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.008	-0.023	8.017	-1.802	-1.802	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.013	0.016	8.060	3.368	3.368	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.054	-0.030	9.456	-0.910	-0.910	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.022	0.008	11.236	1.945	1.945	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.004	-0.012	14.102	-0.540	-0.540	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.054	-0.019	14.375	-0.048	-0.048	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.899	0.935	17.355	13.763	13.763	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.071	0.053	19.887	0.616	0.616	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.040	-0.020	16.518	-0.480	-0.480	0.000	0.000	0.000	0.000
201	B	209	SER	0	-0.010	-0.003	19.901	0.615	0.615	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.027	0.025	21.466	-0.493	-0.493	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.002	-0.010	23.700	0.510	0.510	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.035	-0.018	26.712	-0.076	-0.076	0.000	0.000	0.000	0.000
205	B	213	SER	0	-0.036	-0.004	26.703	0.219	0.219	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.021	-0.012	23.827	-0.276	-0.276	0.000	0.000	0.000	0.000
207	B	215	LEU	0	-0.036	0.003	21.998	0.269	0.269	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.013	-0.012	18.169	-0.045	-0.045	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.100	-0.042	15.563	-0.559	-0.559	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.861	-0.928	20.097	-12.418	-12.418	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.947	-0.971	23.031	-11.053	-11.053	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.059	-0.007	20.206	-0.009	-0.009	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.003	-0.003	12.239	0.071	0.071	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.047	0.018	10.915	-0.428	-0.428	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.028	-0.012	3.721	1.054	1.292	0.004	-0.033	-0.208	0.000
216	B	225	VAL	0	0.024	0.010	8.147	-0.252	-0.252	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.804	-0.880	1.896	-128.770	-124.672	10.115	-7.428	-6.785	-0.099
218	B	227	THR	0	0.028	-0.016	4.990	-2.632	-2.444	-0.001	-0.009	-0.179	0.000
219	B	228	GLY	0	0.035	0.038	2.739	7.672	8.700	0.432	-0.405	-1.055	0.000
220	B	229	ALA	0	-0.039	-0.006	2.416	-15.337	-9.573	3.123	-3.273	-5.614	-0.051
221	B	230	SER	0	0.010	-0.010	2.628	4.949	6.390	0.348	-0.513	-1.276	-0.005
222	B	231	TYR	0	-0.019	-0.011	4.613	3.133	3.309	-0.001	-0.014	-0.162	0.000
223	B	232	ILE	0	-0.027	0.006	7.207	-3.143	-3.143	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.016	-0.012	6.445	1.130	1.130	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.077	0.027	9.017	-0.151	-0.151	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.038	0.064	10.955	-0.452	-0.452	0.000	0.000	0.000	0.000
227	B	236	THR	0	-0.004	-0.057	12.645	0.320	0.320	0.000	0.000	0.000	0.000
228	B	237	SER	0	-0.003	0.008	14.476	0.249	0.249	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.035	-0.057	15.324	0.789	0.789	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.022	-0.009	12.912	0.501	0.501	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.926	-0.958	16.261	-13.061	-13.061	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.964	0.990	19.339	12.384	12.384	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.010	-0.001	16.119	0.405	0.405	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.008	-0.019	15.871	0.605	0.605	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.965	-0.977	20.447	-10.711	-10.711	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.038	-0.019	23.371	0.408	0.408	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.032	-0.006	19.428	0.240	0.240	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.019	0.004	23.730	0.278	0.278	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.028	-0.008	20.025	0.171	0.171	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.885	0.924	21.285	11.125	11.125	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.983	1.013	16.550	14.331	14.331	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.882	0.945	14.802	14.150	14.150	0.000	0.000	0.000	0.000
243	B	252	LEU	0	0.009	-0.010	15.105	-0.476	-0.476	0.000	0.000	0.000	0.000
244	B	253	PHE	0	-0.004	-0.013	11.441	0.158	0.158	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.840	-0.906	11.998	-17.881	-17.881	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.017	-0.007	14.220	0.907	0.907	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.045	-0.021	16.200	-0.275	-0.275	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.093	0.059	18.662	0.387	0.387	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.873	0.945	21.324	9.635	9.635	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.017	-0.002	18.102	0.027	0.027	0.000	0.000	0.000	0.000
251	B	260	ASN	0	-0.025	-0.027	23.314	-0.163	-0.163	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.871	-0.959	25.670	-9.815	-9.815	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.003	0.029	22.581	-0.129	-0.129	0.000	0.000	0.000	0.000
254	B	263	PRO	0	0.019	-0.010	23.222	-0.171	-0.171	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.039	-0.015	25.406	0.182	0.182	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.050	-0.002	21.040	0.185	0.185	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.005	0.009	23.963	0.074	0.074	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.840	-0.913	23.143	-12.464	-12.464	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.025	-0.008	17.604	0.132	0.132	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.041	-0.033	20.096	-0.226	-0.226	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.014	0.000	14.609	-0.245	-0.245	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.062	0.036	18.768	-0.233	-0.233	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.011	-0.005	15.680	-0.570	-0.570	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.017	0.002	19.655	0.432	0.432	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.046	-0.037	22.050	0.313	0.313	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.927	0.972	22.553	14.090	14.090	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.854	-0.925	22.479	-13.497	-13.497	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.073	-0.032	18.575	0.299	0.299	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.062	0.027	19.613	-0.575	-0.575	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.061	-0.020	15.161	-0.186	-0.186	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.029	0.018	19.891	0.519	0.519	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.050	0.024	19.861	-0.693	-0.693	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.001	-0.012	19.275	-0.440	-0.440	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.840	-0.927	16.942	-15.344	-15.344	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.068	-0.071	14.740	-1.207	-1.207	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.021	-0.001	15.355	-0.335	-0.335	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.037	0.033	9.847	-0.114	-0.114	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.043	-0.037	15.604	0.398	0.398	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.839	-0.920	14.864	-14.201	-14.201	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.070	-0.049	19.000	0.664	0.664	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.105	0.052	22.633	-0.149	-0.149	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.064	-0.023	25.464	0.411	0.411	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.081	0.023	25.823	-0.236	-0.236	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.872	0.932	27.684	8.704	8.704	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.923	0.962	22.337	10.280	10.280	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.011	0.004	20.174	0.109	0.109	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.046	0.018	12.530	0.231	0.231	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.040	0.026	14.810	0.182	0.182	0.000	0.000	0.000	0.000
289	B	299	ALA	0	-0.005	0.007	10.777	-0.740	-0.740	0.000	0.000	0.000	0.000
290	B	300	ILE	0	-0.004	-0.012	11.197	-1.601	-1.601	0.000	0.000	0.000	0.000
291	B	301	HIS	0	0.001	0.008	9.295	0.938	0.938	0.000	0.000	0.000	0.000
292	B	302	ALA	0	-0.010	-0.010	10.706	-0.621	-0.621	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.009	-0.019	4.965	-1.444	-1.444	0.000	0.000	0.000	0.000
294	B	304	ASP	-1	-0.829	-0.870	8.282	-19.334	-19.334	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.030	-0.014	4.612	-0.603	-0.456	-0.001	-0.004	-0.142	0.000
296	B	306	PRO	0	0.031	0.025	6.621	1.966	1.966	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.019	0.014	8.757	-1.673	-1.673	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.031	-0.032	9.925	-0.081	-0.081	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.012	-0.010	6.033	2.074	2.074	0.000	0.000	0.000	0.000
300	B	310	GLY	0	0.028	0.027	9.112	0.000	0.000	0.000	0.000	0.000	0.000
301	B	311	PRO	0	-0.007	-0.016	9.948	1.242	1.242	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.058	-0.041	7.502	1.097	1.097	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.042	0.029	9.379	-0.930	-0.930	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.031	0.001	5.448	-1.632	-1.632	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.004	-0.018	7.555	2.166	2.166	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.063	0.034	6.824	-2.014	-2.014	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.013	-0.006	6.927	4.215	4.215	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.043	-0.033	8.750	1.879	1.879	0.000	0.000	0.000	0.000
309	B	319	PHE	0	-0.022	-0.005	11.213	2.067	2.067	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.009	-0.014	8.970	1.424	1.424	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.865	0.942	9.112	23.106	23.106	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.852	0.953	14.070	15.749	15.749	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.056	-0.028	16.074	1.567	1.567	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.064	0.003	15.501	-1.286	-1.286	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.005	-0.019	12.280	0.138	0.138	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.889	-0.952	14.958	-16.329	-16.329	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.018	-0.007	9.720	-0.162	-0.162	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.761	-0.882	14.764	-14.786	-14.786	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.909	0.922	14.052	19.387	19.387	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.937	0.993	17.638	12.711	12.711	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.109	-0.085	20.823	0.969	0.969	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.030	0.002	17.246	-0.650	-0.650	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.936	0.980	17.661	14.355	14.355	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.022	0.009	12.085	-0.835	-0.835	0.000	0.000	0.000	0.000
325	B	335	GLY	0	-0.012	-0.012	16.083	1.074	1.074	0.000	0.000	0.000	0.000
326	B	336	PHE	0	-0.009	-0.006	13.286	-0.882	-0.882	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.021	0.005	18.379	1.038	1.038	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.062	-0.026	19.821	-0.790	-0.790	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.019	0.003	18.591	0.332	0.332	0.000	0.000	0.000	0.000
330	B	340	ARG	0	0.000	0.006	20.691	-1.435	-1.435	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:342:A7T)