FMO DATABASE

FMODB ID: XM95Z

Calculation Name: 3GW5-B-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3r)-3-[(1s)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-n-{(1s)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide

ligand 3-letter code: 72X

PDB ID: 3GW5

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	334
LigandCharge	72X=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5226495.474204
FMO2-HF: Nuclear repulsion	5095267.718845
FMO2-HF: Total energy	-131227.755359
FMO2-MP2: Total energy	-131606.708202

3D Structure

Snapshot

Ligand structure

72X

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.
-380.473	-341.157	112.642	-50.870	-101.088	0.340

Interactive mode: IFIE and PIEDA for fragment #334(B:400:72X)

Summations of interaction energy for fragment #334(B:400:72X)

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.
-380.473	-341.157	112.642	-50.87	-101.088	-0.34

Interaction energy analysis for fragmet #334(B:400:72X)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.661 / q_NPA : 0.836

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	0.771	0.884	17.928	15.804	15.804	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.047	0.032	15.685	-0.813	-0.813	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.037	0.018	11.269	0.641	0.641	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.044	0.028	11.677	-1.012	-1.012	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.072	-0.021	5.872	-0.831	-0.831	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.017	0.004	8.016	1.658	1.658	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.036	-0.019	6.814	-2.447	-2.447	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.062	0.028	5.816	1.133	1.133	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.015	-0.001	6.545	-1.380	-1.380	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.771	-0.871	6.715	-19.353	-19.353	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.095	-0.058	3.902	-2.805	-2.260	0.001	-0.071	-0.474	0.000
12	B	19	GLN	0	0.015	0.038	2.195	-10.720	-5.314	6.461	-4.181	-7.686	-0.004
13	B	20	TYR	0	0.012	0.008	2.131	-4.907	-4.427	5.820	-0.973	-5.328	0.017
14	B	21	TYR	0	0.001	-0.003	3.040	-7.050	-5.194	0.189	-0.775	-1.270	-0.006
15	B	22	GLY	0	0.045	0.005	5.525	2.350	2.350	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.960	-0.966	9.100	-16.486	-16.486	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.047	-0.014	10.827	0.043	0.043	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.030	0.011	13.864	0.497	0.497	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.015	0.000	12.680	-0.101	-0.101	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.023	0.016	17.080	0.428	0.428	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.133	-0.051	20.553	0.015	0.015	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.032	-0.011	24.037	0.306	0.306	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.007	-0.001	19.904	-0.151	-0.151	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.008	-0.012	17.348	0.041	0.041	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.008	-0.004	15.801	-0.641	-0.641	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.024	-0.023	10.470	0.224	0.224	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.980	1.003	8.134	16.956	16.956	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.004	-0.010	6.384	-0.535	-0.535	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.045	0.018	2.188	-2.098	-1.394	4.878	-1.089	-4.493	-0.004
30	B	37	PHE	0	0.008	0.012	4.726	-0.227	-0.016	-0.001	-0.015	-0.196	0.000
31	B	38	ASP	-1	-0.717	-0.833	2.056	-135.619	-133.107	11.568	-6.691	-7.388	-0.089
32	B	39	THR	0	-0.017	-0.002	4.648	-0.783	-0.589	-0.001	-0.012	-0.181	0.000
33	B	40	GLY	0	-0.006	-0.001	2.030	8.480	8.679	2.276	-1.318	-1.157	-0.002
34	B	41	SER	0	-0.108	-0.070	2.581	8.843	10.050	1.348	-0.501	-2.054	-0.021
35	B	42	SER	0	0.040	-0.002	4.127	1.503	1.613	0.001	-0.030	-0.081	0.000
36	B	43	ASN	0	0.000	0.018	7.692	2.699	2.699	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.042	0.023	7.581	-2.609	-2.609	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.032	-0.011	2.975	2.416	3.248	0.078	-0.147	-0.764	0.001
39	B	46	VAL	0	0.023	0.025	7.658	-1.583	-1.583	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.048	0.017	8.577	0.634	0.634	0.000	0.000	0.000	0.000
41	B	48	SER	0	-0.002	-0.007	11.106	0.721	0.721	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.011	-0.004	14.539	0.314	0.314	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.856	0.934	17.467	12.615	12.615	0.000	0.000	0.000	0.000
44	B	51	CYS	0	-0.050	0.039	12.437	0.120	0.120	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.038	0.037	16.010	0.353	0.353	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.942	0.958	16.174	12.003	12.003	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.041	-0.027	17.057	0.074	0.074	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.002	0.013	12.004	-0.186	-0.186	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.011	-0.030	10.953	-0.153	-0.153	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.052	0.007	8.412	-0.031	-0.031	0.000	0.000	0.000	0.000
51	B	58	CYS	0	0.019	-0.034	9.726	-0.716	-0.716	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.086	-0.042	12.756	0.449	0.449	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.082	-0.016	6.933	1.091	1.091	0.000	0.000	0.000	0.000
54	B	61	HIS	0	-0.007	0.018	6.403	0.120	0.120	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.878	0.952	11.571	15.492	15.492	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.066	-0.035	12.633	-0.623	-0.623	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.017	-0.005	14.491	0.339	0.339	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.847	-0.924	16.092	-11.322	-11.322	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.027	-0.030	19.796	0.102	0.102	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.124	-0.065	21.265	0.169	0.169	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.845	-0.901	22.445	-10.468	-10.468	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.109	-0.094	21.646	0.143	0.143	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.035	-0.029	23.727	0.049	0.049	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.030	0.000	23.097	0.352	0.352	0.000	0.000	0.000	0.000
65	B	72	TYR	0	-0.021	0.012	19.442	-0.042	-0.042	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.882	0.940	22.215	11.595	11.595	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.030	0.021	21.755	-0.496	-0.496	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.867	0.952	19.999	13.111	13.111	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.026	0.006	19.962	0.364	0.364	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.025	-0.029	18.297	0.234	0.234	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.914	-0.945	16.741	-13.549	-13.549	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.029	-0.019	10.898	-0.255	-0.255	0.000	0.000	0.000	0.000
73	B	80	THR	0	-0.003	-0.015	10.750	0.282	0.282	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.023	0.001	6.590	-0.352	-0.352	0.000	0.000	0.000	0.000
75	B	82	ARG	1	0.944	0.977	6.796	20.647	20.647	0.000	0.000	0.000	0.000
76	B	83	TYR	0	0.066	0.028	2.552	-6.515	-3.064	3.983	-1.350	-6.083	-0.009
77	B	84	SER	0	0.012	0.009	1.907	-4.110	-5.281	6.843	-2.537	-3.135	0.026
78	B	85	THR	0	0.003	0.000	2.036	-1.668	-0.832	4.784	-1.480	-4.140	-0.002
79	B	86	GLY	0	-0.016	-0.003	4.665	1.642	1.837	0.000	-0.030	-0.165	0.000
80	B	87	THR	0	-0.042	-0.054	4.833	-2.891	-2.785	-0.001	-0.002	-0.103	0.000
81	B	88	VAL	0	0.020	0.036	5.646	1.083	1.083	0.000	0.000	0.000	0.000
82	B	89	SER	0	-0.007	-0.016	7.981	-0.742	-0.742	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.080	0.058	11.095	0.157	0.157	0.000	0.000	0.000	0.000
84	B	91	PHE	0	-0.032	0.006	13.574	0.234	0.234	0.000	0.000	0.000	0.000
85	B	92	LEU	0	-0.021	-0.014	13.712	-0.617	-0.617	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.034	-0.030	16.072	1.237	1.237	0.000	0.000	0.000	0.000
87	B	94	GLN	0	0.009	-0.016	17.526	-0.143	-0.143	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.699	-0.798	18.450	-12.405	-12.405	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.010	-0.007	18.966	-0.636	-0.636	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.027	0.005	13.879	-0.252	-0.252	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.013	-0.013	17.531	0.230	0.230	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.020	0.011	13.522	-0.733	-0.733	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.077	0.036	16.131	0.248	0.248	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.037	-0.028	17.518	0.514	0.514	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.031	-0.012	18.955	0.570	0.570	0.000	0.000	0.000	0.000
96	B	103	THR	0	0.034	0.024	19.774	-0.452	-0.452	0.000	0.000	0.000	0.000
97	B	104	VAL	0	-0.004	0.001	17.350	0.550	0.550	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.012	0.002	19.731	0.111	0.111	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.009	0.002	14.414	0.184	0.184	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.049	-0.025	16.937	0.871	0.871	0.000	0.000	0.000	0.000
101	B	108	PHE	0	-0.010	0.005	12.184	-1.232	-1.232	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.006	-0.015	11.336	1.246	1.246	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.735	-0.868	11.121	-14.990	-14.990	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.023	-0.014	7.523	0.596	0.596	0.000	0.000	0.000	0.000
105	B	112	THR	0	0.018	-0.044	10.942	0.506	0.506	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.929	-0.973	11.652	-13.848	-13.848	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.004	0.002	6.379	-0.857	-0.857	0.000	0.000	0.000	0.000
108	B	115	PRO	0	0.000	0.003	7.724	0.875	0.875	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.045	0.008	7.281	-0.670	-0.670	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.003	0.037	5.854	-0.814	-0.814	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.015	-0.023	2.629	-1.555	-0.468	3.550	-1.143	-3.494	0.009
112	B	119	PHE	0	0.082	0.017	2.232	-8.465	-4.910	3.850	-1.888	-5.517	-0.021
113	B	120	MET	0	-0.024	0.029	4.134	-0.012	0.120	0.002	0.021	-0.155	0.000
114	B	121	LEU	0	-0.048	-0.026	2.391	-0.440	0.612	1.584	-0.677	-1.958	-0.001
115	B	122	ALA	0	-0.043	-0.001	2.670	-4.117	-1.449	1.037	-1.070	-2.635	-0.005
116	B	123	GLU	-1	-0.891	-0.953	3.626	-17.715	-17.332	0.055	0.028	-0.466	0.001
117	B	124	PHE	0	-0.083	-0.046	2.181	-4.678	-2.287	6.977	-1.813	-7.555	-0.010
118	B	125	ASP	-1	-0.763	-0.890	6.802	-18.120	-18.120	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.004	-0.026	5.288	0.472	0.472	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.068	-0.004	2.174	-3.449	-3.190	2.765	-0.520	-2.503	-0.003
121	B	128	VAL	0	0.010	-0.004	4.833	3.790	3.897	-0.001	-0.012	-0.094	0.000
122	B	129	GLY	0	-0.005	0.005	6.501	-3.450	-3.450	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.050	-0.032	6.897	5.810	5.810	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.019	0.011	7.577	1.770	1.770	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.007	0.009	8.460	2.844	2.844	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.045	0.020	10.491	-1.567	-1.567	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.929	-0.976	12.332	-19.863	-19.863	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.052	-0.018	6.635	2.404	2.404	0.000	0.000	0.000	0.000
129	B	136	ALA	0	-0.024	0.001	8.630	-1.851	-1.851	0.000	0.000	0.000	0.000
130	B	137	ILE	0	-0.014	-0.010	9.276	1.976	1.976	0.000	0.000	0.000	0.000
131	B	138	GLY	0	-0.011	-0.017	11.865	0.528	0.528	0.000	0.000	0.000	0.000
132	B	139	ARG	1	0.887	0.944	14.277	15.901	15.901	0.000	0.000	0.000	0.000
133	B	140	VAL	0	-0.009	0.002	14.040	0.990	0.990	0.000	0.000	0.000	0.000
134	B	141	THR	0	0.018	0.008	14.242	-1.056	-1.056	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.060	0.040	11.583	0.077	0.077	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.064	0.021	12.171	1.336	1.336	0.000	0.000	0.000	0.000
137	B	144	PHE	0	-0.003	-0.011	13.424	1.160	1.160	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.825	-0.913	15.116	-19.290	-19.290	0.000	0.000	0.000	0.000
139	B	146	ASN	0	-0.006	-0.011	17.226	1.578	1.578	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.029	-0.019	16.663	0.935	0.935	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.003	0.005	17.954	0.706	0.706	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.051	-0.022	21.015	0.931	0.931	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.119	-0.056	22.854	0.721	0.721	0.000	0.000	0.000	0.000
144	B	151	GLY	0	-0.006	0.007	24.681	0.512	0.512	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.027	-0.016	23.383	0.374	0.374	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.070	-0.028	19.318	0.119	0.119	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.934	0.973	23.407	12.452	12.452	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.876	-0.948	22.194	-12.550	-12.550	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.891	-0.920	19.755	-15.682	-15.682	0.000	0.000	0.000	0.000
150	B	157	VAL	0	-0.026	-0.018	17.233	-0.780	-0.780	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.030	-0.023	10.483	0.334	0.334	0.000	0.000	0.000	0.000
152	B	159	SER	0	-0.001	-0.023	13.064	-0.727	-0.727	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.017	-0.011	5.823	-0.550	-0.550	0.000	0.000	0.000	0.000
154	B	161	TYR	0	0.028	0.016	9.828	0.244	0.244	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.051	-0.045	2.655	-0.489	0.770	0.209	-0.515	-0.953	-0.003
156	B	163	ASN	0	0.044	0.036	8.004	0.671	0.671	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.938	0.942	8.666	15.196	15.196	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.760	-0.850	10.807	-15.097	-15.097	0.000	0.000	0.000	0.000
159	B	166	SER	0	0.022	0.013	12.119	1.174	1.174	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.834	-0.916	10.583	-16.958	-16.958	0.000	0.000	0.000	0.000
161	B	168	ASN	0	-0.082	-0.079	10.678	0.489	0.489	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.087	-0.038	14.433	0.824	0.824	0.000	0.000	0.000	0.000
163	B	170	GLN	0	-0.108	-0.050	16.373	0.726	0.726	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.041	-0.025	17.089	0.711	0.711	0.000	0.000	0.000	0.000
165	B	172	LEU	0	-0.057	-0.025	14.689	0.323	0.323	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.062	0.030	11.934	0.007	0.007	0.000	0.000	0.000	0.000
167	B	174	GLY	0	-0.008	-0.005	8.306	-0.200	-0.200	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.061	-0.044	9.387	1.516	1.516	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.018	0.030	7.585	-0.877	-0.877	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.072	-0.023	11.160	1.551	1.551	0.000	0.000	0.000	0.000
171	B	178	LEU	0	-0.004	-0.008	13.661	-0.774	-0.774	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.020	-0.009	16.500	1.090	1.090	0.000	0.000	0.000	0.000
173	B	180	GLY	0	-0.007	-0.023	17.987	0.943	0.943	0.000	0.000	0.000	0.000
174	B	181	SER	0	0.015	-0.005	16.627	-1.591	-1.591	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.809	-0.893	16.388	-13.560	-13.560	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.006	-0.008	17.915	-0.263	-0.263	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.048	-0.041	19.476	0.606	0.606	0.000	0.000	0.000	0.000
178	B	185	HIS	0	-0.057	-0.016	14.731	0.040	0.040	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.014	0.006	15.859	-0.860	-0.860	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.945	-0.963	18.209	-11.730	-11.730	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.035	-0.016	21.312	-0.297	-0.297	0.000	0.000	0.000	0.000
182	B	189	ASN	0	-0.045	-0.038	23.358	-0.072	-0.072	0.000	0.000	0.000	0.000
183	B	190	PHE	0	0.034	0.020	16.314	-0.112	-0.112	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.073	0.003	20.331	0.464	0.464	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.066	-0.061	19.411	-0.334	-0.334	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.024	-0.012	17.292	0.922	0.922	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.019	-0.014	17.659	-0.872	-0.872	0.000	0.000	0.000	0.000
188	B	195	LEU	0	0.009	0.018	12.920	-0.754	-0.754	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.054	-0.019	14.101	1.237	1.237	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.937	0.981	12.462	22.974	22.974	0.000	0.000	0.000	0.000
191	B	198	THR	0	0.047	0.018	14.645	-1.320	-1.320	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.029	0.003	12.681	0.189	0.189	0.000	0.000	0.000	0.000
193	B	200	VAL	0	-0.018	-0.031	7.764	-2.332	-2.332	0.000	0.000	0.000	0.000
194	B	201	TRP	0	0.001	0.011	7.869	3.692	3.692	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.055	-0.030	8.850	-1.480	-1.480	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.029	0.009	10.968	2.163	2.163	0.000	0.000	0.000	0.000
197	B	204	GLN	0	-0.015	-0.019	14.181	-0.421	-0.421	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.040	-0.005	14.265	-0.196	-0.196	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.944	0.947	17.659	13.298	13.298	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.072	0.045	19.894	0.746	0.746	0.000	0.000	0.000	0.000
201	B	208	VAL	0	-0.001	0.002	16.763	-0.610	-0.610	0.000	0.000	0.000	0.000
202	B	209	SER	0	0.004	-0.006	19.911	0.667	0.667	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.038	0.027	19.861	-0.607	-0.607	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.011	-0.003	22.249	0.602	0.602	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.057	-0.035	25.192	-0.253	-0.253	0.000	0.000	0.000	0.000
206	B	213	SER	0	-0.031	-0.013	25.961	0.247	0.247	0.000	0.000	0.000	0.000
207	B	214	THR	0	-0.006	-0.005	23.592	-0.322	-0.322	0.000	0.000	0.000	0.000
208	B	215	LEU	0	-0.025	-0.010	19.918	0.371	0.371	0.000	0.000	0.000	0.000
209	B	216	LEU	0	-0.004	0.004	17.324	-0.212	-0.212	0.000	0.000	0.000	0.000
210	B	217	CYS	0	-0.073	-0.028	18.512	-0.589	-0.589	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.841	-0.907	20.527	-12.806	-12.806	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.946	-0.964	23.649	-11.532	-11.532	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.083	-0.051	20.727	-0.051	-0.051	0.000	0.000	0.000	0.000
214	B	221	CYS	0	-0.065	-0.026	16.000	-0.377	-0.377	0.000	0.000	0.000	0.000
215	B	222	LEU	0	-0.015	0.001	12.527	0.057	0.057	0.000	0.000	0.000	0.000
216	B	223	ALA	0	0.051	0.025	11.285	-0.458	-0.458	0.000	0.000	0.000	0.000
217	B	224	LEU	0	-0.028	-0.017	4.579	1.232	1.366	-0.001	-0.005	-0.128	0.000
218	B	225	VAL	0	0.017	0.020	7.824	-0.838	-0.838	0.000	0.000	0.000	0.000
219	B	226	ASP	-1	-0.760	-0.877	1.905	-132.208	-129.762	11.378	-7.238	-6.585	-0.103
220	B	227	THR	0	0.027	-0.009	4.741	-3.366	-3.058	-0.001	-0.024	-0.283	0.000
221	B	228	GLY	0	0.055	0.039	2.414	2.440	4.622	1.973	-1.309	-2.846	-0.007
222	B	229	ALA	0	-0.050	-0.015	2.358	-22.598	-15.970	8.449	-5.118	-9.959	-0.071
223	B	230	SER	0	0.023	-0.012	1.638	-11.560	-17.932	21.665	-7.410	-7.883	-0.033
224	B	231	TYR	0	-0.034	-0.015	3.762	5.716	6.672	0.015	-0.197	-0.774	-0.001
225	B	232	ILE	0	-0.015	0.007	6.007	-3.582	-3.582	0.000	0.000	0.000	0.000
226	B	233	SER	0	0.001	-0.011	6.183	1.449	1.449	0.000	0.000	0.000	0.000
227	B	234	GLY	0	0.072	0.028	7.906	0.115	0.115	0.000	0.000	0.000	0.000
228	B	235	SER	0	0.038	0.032	9.860	-0.197	-0.197	0.000	0.000	0.000	0.000
229	B	236	THR	0	0.031	-0.025	12.046	0.298	0.298	0.000	0.000	0.000	0.000
230	B	237	SER	0	0.001	0.003	12.928	0.252	0.252	0.000	0.000	0.000	0.000
231	B	238	SER	0	-0.006	-0.005	14.420	0.462	0.462	0.000	0.000	0.000	0.000
232	B	239	ILE	0	-0.011	-0.001	10.685	0.488	0.488	0.000	0.000	0.000	0.000
233	B	240	GLU	-1	-0.989	-0.984	14.085	-12.767	-12.767	0.000	0.000	0.000	0.000
234	B	241	LYS	1	0.980	0.983	16.785	12.637	12.637	0.000	0.000	0.000	0.000
235	B	242	LEU	0	0.002	0.010	14.112	0.356	0.356	0.000	0.000	0.000	0.000
236	B	243	MET	0	-0.014	-0.023	12.234	0.584	0.584	0.000	0.000	0.000	0.000
237	B	244	GLU	-1	-0.969	-0.975	17.177	-10.817	-10.817	0.000	0.000	0.000	0.000
238	B	245	ALA	0	-0.027	-0.012	20.618	0.483	0.483	0.000	0.000	0.000	0.000
239	B	246	LEU	0	-0.044	-0.024	16.452	0.299	0.299	0.000	0.000	0.000	0.000
240	B	247	GLY	0	-0.007	0.016	20.465	0.230	0.230	0.000	0.000	0.000	0.000
241	B	248	ALA	0	-0.036	-0.007	16.475	0.198	0.198	0.000	0.000	0.000	0.000
242	B	249	LYS	1	0.883	0.928	18.012	11.347	11.347	0.000	0.000	0.000	0.000
243	B	250	LYS	1	0.936	0.986	10.958	15.643	15.643	0.000	0.000	0.000	0.000
244	B	251	ARG	1	0.857	0.931	13.647	14.939	14.939	0.000	0.000	0.000	0.000
245	B	252	LEU	0	-0.036	-0.023	11.350	-0.357	-0.357	0.000	0.000	0.000	0.000
246	B	253	PHE	0	0.023	-0.009	8.447	-0.305	-0.305	0.000	0.000	0.000	0.000
247	B	254	ASP	-1	-0.792	-0.886	8.267	-17.962	-17.962	0.000	0.000	0.000	0.000
248	B	255	TYR	0	0.050	0.024	10.535	0.940	0.940	0.000	0.000	0.000	0.000
249	B	256	VAL	0	-0.014	-0.008	13.213	-0.276	-0.276	0.000	0.000	0.000	0.000
250	B	257	VAL	0	0.090	0.053	16.110	0.438	0.438	0.000	0.000	0.000	0.000
251	B	258	LYS	1	0.938	0.972	19.441	9.738	9.738	0.000	0.000	0.000	0.000
252	B	259	CYS	0	0.000	0.012	19.688	-0.126	-0.126	0.000	0.000	0.000	0.000
253	B	260	ASN	0	-0.014	-0.018	21.800	-0.260	-0.260	0.000	0.000	0.000	0.000
254	B	261	GLU	-1	-0.949	-0.988	23.523	-10.056	-10.056	0.000	0.000	0.000	0.000
255	B	262	GLY	0	0.019	0.031	20.877	-0.082	-0.082	0.000	0.000	0.000	0.000
256	B	263	PRO	0	0.002	-0.020	21.610	-0.184	-0.184	0.000	0.000	0.000	0.000
257	B	264	THR	0	-0.039	-0.013	23.065	0.171	0.171	0.000	0.000	0.000	0.000
258	B	265	LEU	0	-0.041	0.001	19.126	0.176	0.176	0.000	0.000	0.000	0.000
259	B	266	PRO	0	-0.012	-0.003	22.024	0.060	0.060	0.000	0.000	0.000	0.000
260	B	267	ASP	-1	-0.840	-0.928	20.664	-13.204	-13.204	0.000	0.000	0.000	0.000
261	B	268	ILE	0	-0.015	0.001	15.916	0.165	0.165	0.000	0.000	0.000	0.000
262	B	269	SER	0	-0.012	0.008	18.630	-0.459	-0.459	0.000	0.000	0.000	0.000
263	B	270	PHE	0	0.028	0.014	14.339	-0.299	-0.299	0.000	0.000	0.000	0.000
264	B	271	HIS	0	0.057	0.040	18.615	-0.055	-0.055	0.000	0.000	0.000	0.000
265	B	272	LEU	0	0.035	0.004	15.374	-0.532	-0.532	0.000	0.000	0.000	0.000
266	B	273	GLY	0	0.025	0.009	19.139	0.566	0.566	0.000	0.000	0.000	0.000
267	B	274	GLY	0	-0.072	-0.046	21.348	0.567	0.567	0.000	0.000	0.000	0.000
268	B	275	LYS	1	0.899	0.955	22.621	13.572	13.572	0.000	0.000	0.000	0.000
269	B	276	GLU	-1	-0.845	-0.937	21.931	-14.319	-14.319	0.000	0.000	0.000	0.000
270	B	277	TYR	0	-0.044	-0.035	16.721	0.033	0.033	0.000	0.000	0.000	0.000
271	B	278	THR	0	0.020	-0.011	18.268	-0.414	-0.414	0.000	0.000	0.000	0.000
272	B	279	LEU	0	-0.062	-0.014	12.784	-0.288	-0.288	0.000	0.000	0.000	0.000
273	B	280	THR	0	0.035	0.012	16.745	0.517	0.517	0.000	0.000	0.000	0.000
274	B	281	SER	0	0.025	0.007	16.977	-0.771	-0.771	0.000	0.000	0.000	0.000
275	B	282	ALA	0	-0.018	-0.015	17.009	-0.414	-0.414	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.847	-0.922	13.552	-16.181	-16.181	0.000	0.000	0.000	0.000
277	B	284	TYR	0	-0.060	-0.037	12.212	-1.390	-1.390	0.000	0.000	0.000	0.000
278	B	285	VAL	0	-0.016	-0.002	13.511	-0.481	-0.481	0.000	0.000	0.000	0.000
279	B	286	PHE	0	0.040	0.027	8.132	-0.014	-0.014	0.000	0.000	0.000	0.000
280	B	287	GLN	0	0.011	-0.008	14.106	0.635	0.635	0.000	0.000	0.000	0.000
281	B	288	GLU	-1	-0.842	-0.921	13.829	-14.831	-14.831	0.000	0.000	0.000	0.000
282	B	289	SER	0	-0.117	-0.070	17.773	0.834	0.834	0.000	0.000	0.000	0.000
283	B	290	TYR	0	0.112	0.047	20.761	-0.246	-0.246	0.000	0.000	0.000	0.000
284	B	291	SER	0	-0.002	0.012	23.860	0.332	0.332	0.000	0.000	0.000	0.000
285	B	292	SER	0	0.040	0.014	24.273	-0.264	-0.264	0.000	0.000	0.000	0.000
286	B	293	LYS	1	0.870	0.919	25.801	8.825	8.825	0.000	0.000	0.000	0.000
287	B	294	LYS	1	0.936	0.970	20.451	10.579	10.579	0.000	0.000	0.000	0.000
288	B	295	LEU	0	-0.004	-0.004	18.324	0.169	0.169	0.000	0.000	0.000	0.000
289	B	296	CYS	0	-0.046	-0.033	16.541	0.260	0.260	0.000	0.000	0.000	0.000
290	B	297	THR	0	0.004	0.012	10.290	0.599	0.599	0.000	0.000	0.000	0.000
291	B	298	LEU	0	0.000	0.008	12.490	0.152	0.152	0.000	0.000	0.000	0.000
292	B	299	ALA	0	0.001	0.014	8.764	-0.779	-0.779	0.000	0.000	0.000	0.000
293	B	300	ILE	0	0.007	-0.007	8.764	-1.819	-1.819	0.000	0.000	0.000	0.000
294	B	301	HIS	0	-0.038	-0.025	3.638	0.217	0.938	0.025	-0.202	-0.545	-0.001
295	B	302	ALA	0	0.016	0.010	8.173	-0.730	-0.730	0.000	0.000	0.000	0.000
296	B	303	MET	0	-0.037	-0.025	2.369	-2.060	-0.756	0.603	-0.403	-1.504	0.002
297	B	304	ASP	-1	-0.834	-0.899	7.054	-19.439	-19.439	0.000	0.000	0.000	0.000
298	B	305	ILE	0	-0.027	-0.011	5.153	-0.287	-0.287	0.000	0.000	0.000	0.000
299	B	306	PRO	0	0.020	0.015	7.612	1.494	1.494	0.000	0.000	0.000	0.000
300	B	307	PRO	0	0.039	0.038	9.767	-1.683	-1.683	0.000	0.000	0.000	0.000
301	B	308	PRO	0	-0.010	-0.030	11.151	-0.190	-0.190	0.000	0.000	0.000	0.000
302	B	309	THR	0	-0.029	-0.012	6.778	1.733	1.733	0.000	0.000	0.000	0.000
303	B	310	GLY	0	0.011	0.011	9.825	-0.323	-0.323	0.000	0.000	0.000	0.000
304	B	311	PRO	0	0.010	-0.021	10.466	1.273	1.273	0.000	0.000	0.000	0.000
305	B	312	THR	0	-0.076	-0.046	8.131	0.735	0.735	0.000	0.000	0.000	0.000
306	B	313	TRP	0	0.055	0.031	9.916	-0.932	-0.932	0.000	0.000	0.000	0.000
307	B	314	ALA	0	-0.024	0.003	5.462	-1.764	-1.764	0.000	0.000	0.000	0.000
308	B	315	LEU	0	-0.010	-0.017	7.560	1.814	1.814	0.000	0.000	0.000	0.000
309	B	316	GLY	0	0.067	0.032	5.658	-2.245	-2.245	0.000	0.000	0.000	0.000
310	B	317	ALA	0	0.020	-0.010	2.588	4.607	5.007	0.282	-0.164	-0.519	0.000
311	B	318	THR	0	-0.066	-0.045	4.719	2.532	2.575	-0.001	-0.009	-0.034	0.000
312	B	319	PHE	0	-0.017	-0.003	8.001	2.201	2.201	0.000	0.000	0.000	0.000
313	B	320	ILE	0	0.004	-0.008	6.045	1.553	1.553	0.000	0.000	0.000	0.000
314	B	321	ARG	1	0.868	0.956	5.802	25.313	25.313	0.000	0.000	0.000	0.000
315	B	322	LYS	1	0.810	0.923	9.227	16.948	16.948	0.000	0.000	0.000	0.000
316	B	323	PHE	0	-0.024	-0.017	11.840	1.738	1.738	0.000	0.000	0.000	0.000
317	B	324	TYR	0	0.101	0.065	11.961	-1.737	-1.737	0.000	0.000	0.000	0.000
318	B	325	THR	0	-0.025	-0.027	10.674	0.275	0.275	0.000	0.000	0.000	0.000
319	B	326	GLU	-1	-0.829	-0.871	12.361	-17.443	-17.443	0.000	0.000	0.000	0.000
320	B	327	PHE	0	-0.012	-0.016	9.145	-0.311	-0.311	0.000	0.000	0.000	0.000
321	B	328	ASP	-1	-0.741	-0.863	13.981	-15.415	-15.415	0.000	0.000	0.000	0.000
322	B	329	ARG	1	0.909	0.940	14.101	20.505	20.505	0.000	0.000	0.000	0.000
323	B	330	ARG	1	0.912	0.969	17.544	13.279	13.279	0.000	0.000	0.000	0.000
324	B	331	ASN	0	-0.115	-0.089	20.494	1.292	1.292	0.000	0.000	0.000	0.000
325	B	332	ASN	0	-0.047	-0.006	17.173	-0.700	-0.700	0.000	0.000	0.000	0.000
326	B	333	ARG	1	0.904	0.961	16.920	15.303	15.303	0.000	0.000	0.000	0.000
327	B	334	ILE	0	0.056	0.024	11.342	-0.887	-0.887	0.000	0.000	0.000	0.000
328	B	335	GLY	0	-0.032	-0.008	15.484	1.264	1.264	0.000	0.000	0.000	0.000
329	B	336	PHE	0	-0.004	-0.005	12.663	-1.083	-1.083	0.000	0.000	0.000	0.000
330	B	337	ALA	0	0.028	0.012	16.177	1.181	1.181	0.000	0.000	0.000	0.000
331	B	338	LEU	0	-0.005	-0.005	16.062	-0.921	-0.921	0.000	0.000	0.000	0.000
332	B	339	ALA	0	0.006	-0.004	13.309	0.425	0.425	0.000	0.000	0.000	0.000
333	B	340	ARG	0	-0.001	0.014	15.340	-1.682	-1.682	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(B:400:72X)