FMO DATABASE

FMODB ID: X6G9Z

Calculation Name: 3G72-A-Xray39

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: A

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	A6T=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5288824.807283
FMO2-HF: Nuclear repulsion	5156377.025116
FMO2-HF: Total energy	-132447.782167
FMO2-MP2: Total energy	-132828.038397

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.
-398.563	-346.213	118.484	-50.312	-120.515	0.328

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

Summations of interaction energy for fragment #331(A: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.
-398.563	-346.213	118.484	-50.312	-120.515	-0.328

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.669 / q_NPA : 0.861

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	A	8	SER	1	0.792	0.899	18.772	15.894	15.894	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.060	0.035	17.688	-0.618	-0.618	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.018	0.018	12.952	0.744	0.744	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.003	0.002	14.802	-0.830	-0.830	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.065	-0.031	10.110	-0.805	-0.805	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.012	0.005	11.832	1.202	1.202	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.079	-0.029	10.073	-3.035	-3.035	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.019	0.004	5.867	1.563	1.563	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.041	0.010	7.261	-1.748	-1.748	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.808	-0.905	8.580	-20.469	-20.469	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.100	-0.042	3.771	-2.199	-1.962	0.001	-0.025	-0.212	0.000
12	A	19	GLN	0	0.004	0.054	2.808	-8.750	-6.728	1.551	-0.805	-2.767	-0.001
13	A	20	TYR	0	0.025	0.011	5.171	2.995	3.180	-0.001	-0.009	-0.174	0.000
14	A	21	TYR	0	0.020	-0.003	6.532	-2.847	-2.847	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.053	0.027	8.124	2.017	2.017	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.970	-0.974	10.221	-16.739	-16.739	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.068	-0.030	9.586	-0.461	-0.461	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.037	0.012	13.090	0.465	0.465	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.031	-0.010	9.398	-0.243	-0.243	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.036	0.022	13.663	0.359	0.359	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.108	-0.029	16.277	0.040	0.040	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.043	0.002	19.465	0.309	0.309	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.013	-0.019	16.743	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.049	0.036	12.607	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.021	-0.013	12.732	-0.612	-0.612	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.000	0.006	7.135	0.160	0.160	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.914	0.967	7.738	18.873	18.873	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.008	-0.008	6.162	-1.063	-1.063	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.044	0.029	2.419	-1.295	0.244	0.877	-0.369	-2.047	0.000
30	A	37	PHE	0	0.002	0.005	4.554	-1.087	-0.907	-0.001	-0.008	-0.171	0.000
31	A	38	ASP	-1	-0.699	-0.805	1.884	-148.794	-145.654	15.437	-8.425	-10.152	-0.105
32	A	39	THR	0	-0.017	-0.036	4.459	0.299	0.578	0.000	-0.030	-0.248	0.000
33	A	40	GLY	0	0.003	-0.001	2.192	9.719	9.159	2.743	-0.870	-1.314	-0.004
34	A	41	SER	0	-0.105	-0.089	2.055	3.001	5.543	4.920	-1.995	-5.467	-0.032
35	A	42	SER	0	0.035	-0.005	4.036	2.340	2.683	0.005	-0.106	-0.243	0.000
36	A	43	ASN	0	-0.027	0.004	5.016	2.822	2.822	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.037	0.026	5.058	-3.787	-3.675	-0.001	-0.006	-0.106	0.000
38	A	45	TRP	0	-0.007	0.001	2.596	-2.562	1.830	2.347	-1.226	-5.513	-0.010
39	A	46	VAL	0	0.015	0.018	3.727	-0.858	-0.259	0.109	-0.132	-0.575	0.001
40	A	47	PRO	0	0.033	0.024	2.608	-2.135	-0.718	2.978	-1.026	-3.369	0.006
41	A	48	SER	0	-0.016	-0.022	4.098	-0.088	-0.124	0.035	0.127	-0.126	0.000
42	A	49	SER	0	0.022	0.013	7.719	0.060	0.060	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.903	0.944	10.597	12.595	12.595	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.086	-0.010	3.892	-0.580	-0.231	0.000	-0.047	-0.303	0.000
45	A	52	SER	0	0.035	0.026	9.585	0.419	0.419	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.017	0.994	10.256	10.113	10.113	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.071	-0.049	12.001	0.118	0.118	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.027	0.027	7.877	0.032	0.032	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.009	-0.014	8.453	0.064	0.064	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.014	-0.003	3.886	-0.468	-0.237	0.001	-0.050	-0.181	0.000
51	A	59	VAL	0	-0.031	0.003	5.749	0.080	0.080	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.076	-0.049	6.797	0.850	0.850	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.010	0.010	2.389	-3.821	-1.209	2.047	-1.450	-3.208	-0.001
54	A	62	LYS	1	0.900	0.957	5.495	16.729	16.789	-0.001	-0.002	-0.057	0.000
55	A	63	LEU	0	-0.008	-0.014	6.031	-0.342	-0.342	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.018	-0.017	7.701	0.251	0.251	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.833	-0.930	9.657	-11.335	-11.335	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.017	-0.009	13.011	0.214	0.214	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.150	-0.075	14.965	0.410	0.410	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.854	-0.921	16.363	-10.554	-10.554	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.124	-0.096	16.413	0.090	0.090	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.036	-0.025	18.363	0.022	0.022	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.065	-0.056	18.685	0.313	0.313	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.018	0.027	14.482	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.886	0.938	17.777	11.570	11.570	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.048	0.028	17.385	-0.619	-0.619	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.830	0.905	15.285	13.543	13.543	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.029	0.015	15.089	0.508	0.508	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.035	-0.014	13.471	0.237	0.237	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.888	-0.930	12.190	-14.193	-14.193	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.077	-0.031	7.127	-0.415	-0.415	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.002	-0.011	7.368	0.362	0.362	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.004	0.004	2.571	-2.806	-1.054	3.096	-0.792	-4.056	0.008
74	A	82	ARG	1	0.947	0.969	5.836	19.315	19.315	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.056	0.028	2.417	-10.736	-5.983	2.415	-2.040	-5.128	0.016
76	A	84	SER	0	0.013	-0.002	5.824	1.394	1.394	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.067	-0.071	7.381	0.936	0.936	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.025	0.012	8.250	1.246	1.246	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.067	-0.041	6.939	-1.784	-1.784	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.033	0.021	2.225	-0.778	0.372	2.022	-0.524	-2.648	-0.002
81	A	89	SER	0	-0.044	-0.028	5.049	-0.879	-0.822	-0.001	-0.004	-0.052	0.000
82	A	90	GLY	0	0.097	0.043	7.410	0.443	0.443	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.041	-0.007	8.578	0.143	0.143	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.021	-0.003	9.995	-0.315	-0.315	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.014	-0.024	11.765	1.187	1.187	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.032	-0.020	13.148	-0.308	-0.308	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.657	-0.761	14.637	-12.324	-12.324	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.010	-0.014	16.143	-0.636	-0.636	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.006	-0.002	11.373	-0.251	-0.251	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.053	-0.030	15.672	0.224	0.224	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.071	0.018	13.356	-0.786	-0.786	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.049	0.026	15.933	0.331	0.331	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.050	-0.030	18.219	0.453	0.453	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.041	-0.020	18.527	0.556	0.556	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.054	0.028	19.332	-0.360	-0.360	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.021	0.009	15.962	0.452	0.452	0.000	0.000	0.000	0.000
97	A	105	THR	0	0.001	0.019	17.458	-0.182	-0.182	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.002	0.001	11.579	0.302	0.302	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.052	-0.037	13.305	0.956	0.956	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.016	-0.006	8.530	-1.572	-1.572	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.008	-0.007	6.661	1.248	1.248	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.755	-0.851	6.439	-14.586	-14.586	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.029	-0.025	2.795	-1.017	-0.536	1.970	-0.470	-1.980	0.004
104	A	112	THR	0	0.017	-0.013	5.433	0.712	0.803	-0.001	-0.003	-0.087	0.000
105	A	113	GLU	-1	-0.900	-0.938	7.604	-14.114	-14.114	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.008	-0.007	1.967	-2.761	-2.243	5.898	-1.174	-5.242	0.004
107	A	115	PRO	0	-0.027	0.008	5.888	1.226	1.226	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.014	0.002	7.424	-0.649	-0.649	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.002	0.046	6.893	-0.503	-0.503	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.053	0.017	2.834	-2.399	-1.183	2.122	-0.655	-2.683	0.004
111	A	119	PHE	0	0.070	0.007	2.293	-8.570	-1.316	7.942	-3.576	-11.620	0.003
112	A	120	MET	0	-0.018	0.000	3.045	-4.979	-3.719	0.136	-0.253	-1.142	-0.004
113	A	121	LEU	0	-0.043	-0.026	3.632	0.280	0.811	0.053	-0.105	-0.479	0.000
114	A	122	ALA	0	-0.027	0.000	2.303	-2.729	-1.146	5.027	-2.092	-4.518	-0.009
115	A	123	GLU	-1	-0.884	-0.959	3.633	-18.322	-19.241	0.188	1.320	-0.589	-0.001
116	A	124	PHE	0	-0.120	-0.067	2.313	-7.120	-1.800	6.077	-2.505	-8.891	0.001
117	A	125	ASP	-1	-0.748	-0.877	3.044	-26.132	-23.701	0.337	-0.797	-1.970	-0.004
118	A	126	GLY	0	0.039	-0.010	2.988	-2.033	0.490	4.213	-2.153	-4.583	-0.013
119	A	127	VAL	0	-0.062	-0.022	2.012	-8.330	-6.662	10.112	-2.306	-9.473	0.003
120	A	128	VAL	0	0.017	0.012	4.694	1.970	2.367	-0.001	-0.027	-0.369	0.000
121	A	129	GLY	0	-0.003	-0.004	5.553	-3.446	-3.446	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.052	-0.032	6.242	6.722	6.722	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.016	0.013	7.323	2.680	2.680	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.029	-0.002	8.168	3.045	3.045	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.031	0.020	10.534	-1.509	-1.509	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.950	-0.993	12.421	-20.144	-20.144	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.034	-0.013	7.790	1.310	1.310	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.021	0.016	8.620	-2.431	-2.431	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.027	0.005	5.453	2.585	2.585	0.000	0.000	0.000	0.000
130	A	138	GLY	0	-0.003	-0.018	9.581	0.506	0.506	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.889	0.951	12.615	18.740	18.740	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.015	0.001	10.890	1.103	1.103	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.010	-0.009	12.276	-1.182	-1.182	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.062	0.048	10.620	0.295	0.295	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.030	0.020	10.752	1.658	1.658	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.043	0.001	12.718	1.383	1.383	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.832	-0.903	14.627	-19.456	-19.456	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.013	-0.036	15.322	1.824	1.824	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.027	-0.009	15.540	0.899	0.899	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.023	0.010	17.279	0.839	0.839	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.063	-0.033	20.412	1.003	1.003	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.127	-0.078	20.820	0.851	0.851	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.022	-0.002	23.809	0.558	0.558	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.017	-0.006	22.516	0.355	0.355	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.069	-0.022	18.751	0.117	0.117	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.934	0.978	23.331	12.901	12.901	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.933	-0.973	22.242	-13.307	-13.307	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.878	-0.931	19.586	-15.591	-15.591	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.019	-0.012	16.988	-0.753	-0.753	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.024	-0.015	10.150	0.350	0.350	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.009	-0.014	14.435	-0.619	-0.619	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.032	-0.032	8.288	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.026	0.016	13.284	0.230	0.230	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.041	-0.034	7.021	0.636	0.636	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.062	0.035	13.124	0.689	0.689	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.947	0.964	13.240	15.507	15.507	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.866	-0.920	12.146	-17.122	-17.122	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.033	-0.039	13.480	1.083	1.083	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.814	-0.918	14.672	-17.532	-17.532	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.034	-0.015	17.709	1.087	1.087	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.028	-0.027	19.889	0.196	0.196	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.052	-0.020	22.476	0.278	0.278	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.005	0.029	18.789	0.086	0.086	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.015	-0.007	17.597	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.075	0.041	14.257	-0.201	-0.201	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.038	-0.015	13.576	-1.375	-1.375	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.046	-0.021	14.690	0.893	0.893	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.014	0.030	10.732	-0.734	-0.734	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.011	-0.002	14.083	1.576	1.576	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.019	-0.011	13.582	-0.816	-0.816	0.000	0.000	0.000	0.000
171	A	179	GLY	0	-0.003	-0.016	17.295	1.119	1.119	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.041	0.003	19.369	0.968	0.968	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.033	0.032	18.796	-0.823	-0.823	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.822	-0.912	20.220	-13.639	-13.639	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.008	-0.015	22.078	-0.261	-0.261	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.086	-0.034	23.316	0.928	0.928	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.015	-0.017	19.903	0.065	0.065	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.026	0.006	20.301	-0.635	-0.635	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.949	-0.971	22.160	-11.596	-11.596	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.030	-0.016	24.368	-0.283	-0.283	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.030	-0.026	25.108	0.029	0.029	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.009	0.012	17.970	-0.193	-0.193	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.031	-0.008	20.853	0.460	0.460	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.046	-0.025	19.058	-0.480	-0.480	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.048	-0.019	16.388	0.857	0.857	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.011	0.005	17.442	-1.028	-1.028	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.045	-0.013	13.089	-0.361	-0.361	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.042	-0.014	14.021	1.270	1.270	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.927	0.957	13.126	22.615	22.615	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.009	-0.004	14.456	-1.367	-1.367	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.025	-0.005	12.724	0.551	0.551	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.027	-0.029	7.744	-2.150	-2.150	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.016	0.013	7.746	3.809	3.809	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.054	-0.028	9.140	-1.335	-1.335	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.021	0.004	10.781	2.077	2.077	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.006	-0.009	13.897	-0.153	-0.153	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.054	-0.017	14.356	-0.232	-0.232	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.881	0.917	17.288	14.323	14.323	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.062	0.044	19.735	0.640	0.640	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.027	-0.017	16.656	-0.673	-0.673	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.027	-0.004	19.900	0.680	0.680	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.014	0.015	21.519	-0.620	-0.620	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.032	0.012	23.720	0.598	0.598	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.060	-0.036	25.672	-0.266	-0.266	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.022	-0.005	27.257	0.448	0.448	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.019	-0.016	23.741	-0.239	-0.239	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.036	0.025	23.405	0.103	0.103	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.001	0.002	18.416	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.164	-0.076	15.666	-0.471	-0.471	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.889	-0.938	20.237	-11.770	-11.770	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.955	-0.965	23.110	-11.467	-11.467	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.037	-0.006	20.256	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.002	-0.006	12.243	0.044	0.044	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.051	0.024	10.918	-0.416	-0.416	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.037	-0.009	3.541	1.158	1.398	0.005	-0.032	-0.212	0.000
216	A	225	VAL	0	0.019	0.010	7.898	-0.457	-0.457	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.773	-0.850	1.628	-142.207	-148.786	26.697	-11.615	-8.503	-0.128
218	A	227	THR	0	0.025	-0.016	4.458	-4.181	-3.910	-0.001	-0.021	-0.250	0.000
219	A	228	GLY	0	0.044	0.040	2.533	7.713	8.563	1.293	-0.607	-1.537	0.000
220	A	229	ALA	0	-0.050	-0.013	2.405	-12.297	-8.582	5.085	-2.868	-5.932	-0.051
221	A	230	SER	0	0.016	-0.033	2.615	4.296	5.948	0.754	-0.518	-1.889	-0.013
222	A	231	TYR	0	-0.032	-0.015	4.327	4.071	4.323	0.000	-0.028	-0.223	0.000
223	A	232	ILE	0	-0.020	0.011	7.118	-3.413	-3.413	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.022	-0.017	6.951	1.190	1.190	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.078	0.030	9.256	-0.147	-0.147	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.037	0.022	11.928	-0.426	-0.426	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.004	-0.043	13.748	0.324	0.324	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.008	0.000	15.604	0.236	0.236	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.034	-0.016	15.715	0.918	0.918	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.006	0.000	13.207	0.570	0.570	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.936	-0.966	16.540	-13.349	-13.349	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.953	0.981	19.797	13.694	13.694	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.023	0.010	16.179	0.382	0.382	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.034	-0.018	15.597	0.515	0.515	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.968	-0.975	20.690	-10.709	-10.709	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.008	0.008	23.126	0.341	0.341	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.073	-0.032	19.370	0.244	0.244	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.020	0.024	23.502	0.277	0.277	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.059	-0.028	19.513	0.151	0.151	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.876	0.923	20.942	11.713	11.713	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.955	0.988	17.396	14.300	14.300	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.880	0.953	15.090	14.834	14.834	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.061	-0.048	16.117	-0.291	-0.291	0.000	0.000	0.000	0.000
244	A	253	PHE	0	-0.003	-0.018	11.008	-0.156	-0.156	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.748	-0.858	11.421	-17.178	-17.178	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.056	0.019	13.327	1.259	1.259	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.039	-0.022	15.679	-0.173	-0.173	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.085	0.053	18.262	0.410	0.410	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.797	0.920	20.965	9.917	9.917	0.000	0.000	0.000	0.000
250	A	296	CYS	0	-0.005	0.012	17.498	0.022	0.022	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.012	-0.003	22.740	-0.218	-0.218	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.814	-0.922	24.518	-10.534	-10.534	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.029	0.034	22.096	-0.163	-0.163	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.019	-0.016	22.725	-0.217	-0.217	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.116	-0.054	24.580	0.249	0.249	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.032	0.001	20.340	0.143	0.143	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.031	0.016	23.482	0.040	0.040	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.850	-0.907	22.558	-13.218	-13.218	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.023	-0.003	17.610	0.200	0.200	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.001	0.032	19.837	-0.468	-0.468	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.022	0.009	14.710	-0.293	-0.293	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.039	0.036	18.342	0.533	0.533	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.014	-0.001	15.124	-0.479	-0.479	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.030	0.011	18.980	0.442	0.442	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.035	-0.021	21.390	0.401	0.401	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.923	0.972	21.729	14.838	14.838	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.815	-0.907	21.687	-14.400	-14.400	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.073	-0.042	17.973	0.284	0.284	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.004	-0.039	19.227	-0.361	-0.361	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.039	-0.021	14.662	-0.250	-0.250	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.054	0.023	19.389	0.592	0.592	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.051	0.025	19.316	-0.795	-0.795	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.025	-0.016	18.679	-0.491	-0.491	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.805	-0.885	16.531	-16.370	-16.370	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.043	-0.066	14.295	-1.351	-1.351	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.036	0.002	14.739	-0.425	-0.425	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.018	0.006	9.406	-0.067	-0.067	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.037	-0.040	15.011	0.444	0.444	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.916	-0.954	13.740	-14.566	-14.566	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.040	-0.030	18.269	0.730	0.730	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.095	0.054	21.919	-0.247	-0.247	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.041	-0.018	24.552	0.369	0.369	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.027	0.000	25.183	-0.265	-0.265	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.913	0.940	27.042	8.520	8.520	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.946	0.985	21.613	10.371	10.371	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.024	-0.013	19.620	0.121	0.121	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.056	0.019	11.754	0.460	0.460	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.025	0.028	14.373	0.080	0.080	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.025	-0.007	10.400	-0.895	-0.895	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.006	-0.016	10.784	-1.834	-1.834	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.035	-0.008	9.586	1.726	1.726	0.000	0.000	0.000	0.000
292	A	302	ALA	0	0.018	0.008	11.156	-0.676	-0.676	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.016	-0.026	4.748	-2.409	-2.169	-0.001	-0.013	-0.226	0.000
294	A	304	ASP	-1	-0.838	-0.887	9.572	-19.907	-19.907	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.015	0.006	5.640	-0.308	-0.308	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.022	0.016	7.111	1.827	1.827	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.024	0.034	9.145	-1.754	-1.754	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.042	-0.039	9.852	-0.176	-0.176	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.013	-0.003	5.942	1.595	1.595	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.022	0.020	9.183	0.072	0.072	0.000	0.000	0.000	0.000
301	A	311	PRO	0	0.013	-0.016	10.231	1.218	1.218	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.072	-0.059	7.873	0.939	0.939	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.053	0.037	9.956	-0.631	-0.631	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.017	0.001	5.562	-1.770	-1.770	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.007	-0.005	7.656	2.455	2.455	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.074	0.037	6.445	-3.040	-3.040	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.006	-0.011	6.675	4.585	4.585	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.040	-0.021	8.586	2.211	2.211	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.017	-0.003	10.776	2.244	2.244	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.021	-0.023	8.204	1.626	1.626	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.870	0.930	8.939	25.525	25.525	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.743	0.880	13.810	16.939	16.939	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.047	-0.019	15.422	1.754	1.754	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.143	0.079	14.550	-1.860	-1.860	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.023	-0.020	11.422	0.324	0.324	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.875	-0.937	14.068	-17.444	-17.444	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.001	0.000	8.935	-0.325	-0.325	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.714	-0.869	13.839	-15.609	-15.609	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.888	0.922	13.572	21.086	21.086	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.929	0.983	17.067	13.581	13.581	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.090	-0.054	20.225	1.044	1.044	0.000	0.000	0.000	0.000
322	A	332	ASN	0	0.001	0.019	16.745	-0.812	-0.812	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.880	0.945	17.115	15.344	15.344	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.023	0.003	11.195	-0.803	-0.803	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.006	-0.004	15.296	1.142	1.142	0.000	0.000	0.000	0.000
326	A	336	PHE	0	0.007	0.000	12.488	-1.084	-1.084	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.008	0.002	17.437	1.114	1.114	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.067	-0.025	18.958	-0.955	-0.955	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.021	0.000	17.846	0.462	0.462	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.030	-0.004	20.014	-2.025	-2.025	0.000	0.000	0.000	0.000

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