FMO DATABASE

FMODB ID: P9L42

Calculation Name: 4AMI-B-Xray44

Preferred Name:

Target Type:

Ligand Name: 2-[(2s)-3-[[1-(1h-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile

ligand 3-letter code: G90

PDB ID: 4AMI

Chain ID: B

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	289
LigandCharge	G90=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4123672.456338
FMO2-HF: Nuclear repulsion	4006448.948973
FMO2-HF: Total energy	-117223.507365
FMO2-MP2: Total energy	-117558.400806

3D Structure

Snapshot

Ligand structure

G90

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.
-222.617	-205.825	111.498	-47.554	-80.747	0.270

Interactive mode: IFIE and PIEDA for fragment #289(B:1360:G90)

Summations of interaction energy for fragment #289(B:1360:G90)

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.
-222.617	-205.825	111.498	-47.554	-80.747	-0.27

Interaction energy analysis for fragmet #289(B:1360:G90)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.730 / q_NPA : 0.814

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	33	ALA	0	0.006	0.001	22.758	0.035	0.035	0.000	0.000	0.000	0.000
2	B	34	GLU	-1	-0.864	-0.952	21.920	-11.021	-11.021	0.000	0.000	0.000	0.000
3	B	35	LEU	0	0.026	0.006	23.081	-0.270	-0.270	0.000	0.000	0.000	0.000
4	B	36	LEU	0	-0.010	-0.003	20.254	-0.071	-0.071	0.000	0.000	0.000	0.000
5	B	37	SER	0	0.004	-0.001	18.598	-0.651	-0.651	0.000	0.000	0.000	0.000
6	B	38	GLN	0	0.014	0.012	19.271	-0.294	-0.294	0.000	0.000	0.000	0.000
7	B	39	GLN	0	-0.034	-0.018	21.744	0.111	0.111	0.000	0.000	0.000	0.000
8	B	40	TRP	0	0.011	0.007	11.814	0.160	0.160	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.862	-0.939	15.788	-15.779	-15.779	0.000	0.000	0.000	0.000
10	B	42	ALA	0	-0.031	-0.004	17.700	-0.422	-0.422	0.000	0.000	0.000	0.000
11	B	43	GLY	0	-0.012	-0.005	20.461	0.033	0.033	0.000	0.000	0.000	0.000
12	B	44	MET	0	0.028	0.002	12.378	-0.091	-0.091	0.000	0.000	0.000	0.000
13	B	45	SER	0	0.002	0.000	16.258	-1.013	-1.013	0.000	0.000	0.000	0.000
14	B	46	LEU	0	-0.018	0.005	17.463	-0.137	-0.137	0.000	0.000	0.000	0.000
15	B	47	LEU	0	-0.006	0.000	15.484	0.034	0.034	0.000	0.000	0.000	0.000
16	B	48	MET	0	0.012	-0.005	10.496	-0.686	-0.686	0.000	0.000	0.000	0.000
17	B	49	ALA	0	0.020	0.018	14.810	-0.567	-0.567	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.012	0.001	17.499	0.255	0.255	0.000	0.000	0.000	0.000
19	B	51	VAL	0	-0.002	-0.003	12.187	0.145	0.145	0.000	0.000	0.000	0.000
20	B	52	VAL	0	0.012	0.003	13.370	-0.193	-0.193	0.000	0.000	0.000	0.000
21	B	53	LEU	0	0.000	-0.005	15.079	0.289	0.289	0.000	0.000	0.000	0.000
22	B	54	LEU	0	-0.043	-0.009	16.733	0.519	0.519	0.000	0.000	0.000	0.000
23	B	55	ILE	0	-0.019	-0.008	10.835	0.526	0.526	0.000	0.000	0.000	0.000
24	B	56	VAL	0	0.024	0.009	15.083	0.445	0.445	0.000	0.000	0.000	0.000
25	B	57	ALA	0	0.005	0.004	17.071	0.637	0.637	0.000	0.000	0.000	0.000
26	B	58	GLY	0	0.018	0.004	18.955	0.543	0.543	0.000	0.000	0.000	0.000
27	B	59	ASN	0	-0.001	-0.034	14.467	0.950	0.950	0.000	0.000	0.000	0.000
28	B	60	VAL	0	0.032	0.030	18.203	0.389	0.389	0.000	0.000	0.000	0.000
29	B	61	LEU	0	0.003	0.011	20.842	0.667	0.667	0.000	0.000	0.000	0.000
30	B	62	VAL	0	-0.036	-0.015	19.879	0.610	0.610	0.000	0.000	0.000	0.000
31	B	63	ILE	0	0.021	0.005	18.227	0.515	0.515	0.000	0.000	0.000	0.000
32	B	64	ALA	0	0.027	0.025	22.414	0.492	0.492	0.000	0.000	0.000	0.000
33	B	65	ALA	0	-0.034	-0.023	25.433	0.540	0.540	0.000	0.000	0.000	0.000
34	B	66	ILE	0	-0.058	-0.047	22.855	0.533	0.533	0.000	0.000	0.000	0.000
35	B	67	GLY	0	-0.016	-0.003	26.308	0.340	0.340	0.000	0.000	0.000	0.000
36	B	68	SER	0	-0.006	0.008	27.859	0.422	0.422	0.000	0.000	0.000	0.000
37	B	69	THR	0	-0.029	-0.008	30.421	0.508	0.508	0.000	0.000	0.000	0.000
38	B	70	GLN	0	0.050	0.009	31.286	-0.085	-0.085	0.000	0.000	0.000	0.000
39	B	71	ARG	1	0.911	0.969	32.958	8.510	8.510	0.000	0.000	0.000	0.000
40	B	72	LEU	0	-0.011	-0.012	27.669	-0.011	-0.011	0.000	0.000	0.000	0.000
41	B	73	GLN	0	0.031	0.048	28.107	-0.325	-0.325	0.000	0.000	0.000	0.000
42	B	74	THR	0	0.013	0.001	27.381	0.148	0.148	0.000	0.000	0.000	0.000
43	B	75	LEU	0	0.026	0.001	25.816	-0.251	-0.251	0.000	0.000	0.000	0.000
44	B	76	THR	0	0.022	0.012	22.647	-0.210	-0.210	0.000	0.000	0.000	0.000
45	B	77	ASN	0	0.007	-0.016	22.190	-0.793	-0.793	0.000	0.000	0.000	0.000
46	B	78	LEU	0	-0.007	0.006	22.646	-0.233	-0.233	0.000	0.000	0.000	0.000
47	B	79	PHE	0	0.007	0.003	18.294	-0.429	-0.429	0.000	0.000	0.000	0.000
48	B	80	ILE	0	-0.025	-0.004	17.683	-0.738	-0.738	0.000	0.000	0.000	0.000
49	B	81	THR	0	-0.004	-0.002	18.496	-0.389	-0.389	0.000	0.000	0.000	0.000
50	B	82	SER	0	0.014	0.017	15.136	-0.562	-0.562	0.000	0.000	0.000	0.000
51	B	83	LEU	0	0.011	0.000	12.494	-0.691	-0.691	0.000	0.000	0.000	0.000
52	B	84	ALA	0	0.057	0.035	13.829	-1.009	-1.009	0.000	0.000	0.000	0.000
53	B	85	CYS	0	-0.063	-0.035	15.015	-0.105	-0.105	0.000	0.000	0.000	0.000
54	B	86	ALA	0	0.011	0.008	10.421	-0.656	-0.656	0.000	0.000	0.000	0.000
55	B	87	ASP	-1	-0.851	-0.920	10.200	-25.263	-25.263	0.000	0.000	0.000	0.000
56	B	88	LEU	0	-0.055	-0.031	11.554	-0.298	-0.298	0.000	0.000	0.000	0.000
57	B	89	VAL	0	0.003	-0.007	10.042	0.086	0.086	0.000	0.000	0.000	0.000
58	B	90	VAL	0	0.039	0.018	6.567	-1.380	-1.380	0.000	0.000	0.000	0.000
59	B	91	GLY	0	-0.005	-0.004	8.952	-0.679	-0.679	0.000	0.000	0.000	0.000
60	B	92	LEU	0	-0.026	-0.028	12.052	0.808	0.808	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.017	-0.004	11.084	0.712	0.712	0.000	0.000	0.000	0.000
62	B	94	VAL	0	-0.006	0.019	4.675	-0.232	-0.144	-0.001	-0.003	-0.084	0.000
63	B	95	VAL	0	0.062	0.025	7.158	-1.750	-1.750	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.010	0.004	8.940	0.533	0.533	0.000	0.000	0.000	0.000
65	B	97	PHE	0	0.017	0.008	7.608	1.046	1.046	0.000	0.000	0.000	0.000
66	B	98	GLY	0	0.040	0.026	6.069	-0.424	-0.424	0.000	0.000	0.000	0.000
67	B	99	ALA	0	-0.005	-0.016	6.697	1.230	1.230	0.000	0.000	0.000	0.000
68	B	100	THR	0	-0.070	-0.014	9.617	1.394	1.394	0.000	0.000	0.000	0.000
69	B	101	LEU	0	0.030	0.028	3.390	0.685	1.341	0.013	-0.107	-0.563	0.000
70	B	102	VAL	0	-0.019	-0.015	7.203	0.904	0.904	0.000	0.000	0.000	0.000
71	B	103	VAL	0	-0.089	-0.046	8.945	1.500	1.500	0.000	0.000	0.000	0.000
72	B	104	ARG	1	0.920	0.958	11.445	16.692	16.692	0.000	0.000	0.000	0.000
73	B	105	GLY	0	0.007	0.030	8.685	0.688	0.688	0.000	0.000	0.000	0.000
74	B	106	THR	0	0.007	-0.004	7.289	-0.158	-0.158	0.000	0.000	0.000	0.000
75	B	107	TRP	0	-0.052	-0.014	5.836	-1.083	-1.083	0.000	0.000	0.000	0.000
76	B	108	LEU	0	-0.008	-0.006	7.980	1.669	1.669	0.000	0.000	0.000	0.000
77	B	109	TRP	0	-0.017	-0.036	9.257	1.819	1.819	0.000	0.000	0.000	0.000
78	B	110	GLY	0	0.028	0.029	11.159	0.506	0.506	0.000	0.000	0.000	0.000
79	B	111	SER	0	0.084	0.012	10.043	-1.770	-1.770	0.000	0.000	0.000	0.000
80	B	112	PHE	0	0.008	0.013	10.307	-1.578	-1.578	0.000	0.000	0.000	0.000
81	B	113	LEU	0	0.031	0.001	10.675	-1.311	-1.311	0.000	0.000	0.000	0.000
82	B	199	CYS	0	-0.036	0.011	3.813	-4.178	-2.893	0.009	-0.601	-0.693	-0.003
83	B	115	GLU	-1	-0.788	-0.892	6.231	-27.985	-27.985	0.000	0.000	0.000	0.000
84	B	116	LEU	0	-0.027	-0.012	7.836	-2.114	-2.114	0.000	0.000	0.000	0.000
85	B	117	TRP	0	-0.031	-0.023	2.267	-5.218	-3.413	2.711	-1.149	-3.368	-0.006
86	B	118	THR	0	0.023	0.000	2.498	-7.308	-6.705	1.242	-0.308	-1.538	-0.002
87	B	119	SER	0	-0.011	-0.020	4.180	-3.955	-3.785	-0.001	-0.003	-0.167	0.000
88	B	120	LEU	0	-0.025	-0.013	7.201	0.422	0.422	0.000	0.000	0.000	0.000
89	B	121	ASP	-1	-0.773	-0.826	1.698	-135.050	-144.604	33.976	-14.088	-10.334	-0.145
90	B	122	VAL	0	0.031	0.003	2.419	-4.362	-1.973	4.987	-1.679	-5.698	0.004
91	B	123	LEU	0	-0.001	0.020	3.688	3.009	3.472	0.005	0.140	-0.609	-0.001
92	B	124	CYS	0	-0.052	-0.022	6.277	4.357	4.357	0.000	0.000	0.000	0.000
93	B	125	VAL	0	-0.011	0.000	2.119	3.980	2.733	5.639	-1.209	-3.184	-0.004
94	B	126	THR	0	0.033	0.003	3.245	2.051	3.072	0.034	-0.417	-0.638	-0.003
95	B	127	ALA	0	0.054	0.027	5.053	3.142	3.181	-0.001	-0.005	-0.034	0.000
96	B	128	SER	0	-0.046	-0.010	8.124	3.429	3.429	0.000	0.000	0.000	0.000
97	B	129	ILE	0	-0.028	-0.009	6.443	2.663	2.663	0.000	0.000	0.000	0.000
98	B	130	GLU	-1	-0.834	-0.924	8.341	-19.650	-19.650	0.000	0.000	0.000	0.000
99	B	131	THR	0	-0.053	-0.050	10.673	2.163	2.163	0.000	0.000	0.000	0.000
100	B	132	LEU	0	-0.042	-0.026	11.727	1.674	1.674	0.000	0.000	0.000	0.000
101	B	133	CYS	0	-0.014	0.004	12.560	1.385	1.385	0.000	0.000	0.000	0.000
102	B	134	VAL	0	0.009	0.015	14.599	1.134	1.134	0.000	0.000	0.000	0.000
103	B	135	ILE	0	-0.038	-0.015	16.777	1.055	1.055	0.000	0.000	0.000	0.000
104	B	136	ALA	0	0.005	0.003	17.899	0.800	0.800	0.000	0.000	0.000	0.000
105	B	137	ILE	0	0.041	0.012	17.610	0.781	0.781	0.000	0.000	0.000	0.000
106	B	138	ASP	-1	-0.792	-0.899	20.753	-10.729	-10.729	0.000	0.000	0.000	0.000
107	B	139	ARG	1	0.824	0.897	22.559	11.491	11.491	0.000	0.000	0.000	0.000
108	B	140	TYR	0	0.037	0.020	23.571	0.446	0.446	0.000	0.000	0.000	0.000
109	B	141	LEU	0	-0.003	0.003	25.042	0.458	0.458	0.000	0.000	0.000	0.000
110	B	142	ALA	0	-0.039	-0.029	26.786	0.390	0.390	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.033	-0.013	28.340	0.282	0.282	0.000	0.000	0.000	0.000
112	B	144	THR	0	0.008	0.010	28.607	0.353	0.353	0.000	0.000	0.000	0.000
113	B	145	SER	0	-0.050	-0.021	30.660	0.299	0.299	0.000	0.000	0.000	0.000
114	B	146	PRO	0	0.033	0.027	32.248	-0.062	-0.062	0.000	0.000	0.000	0.000
115	B	147	PHE	0	0.046	0.010	33.408	-0.110	-0.110	0.000	0.000	0.000	0.000
116	B	148	ARG	1	0.995	0.997	32.256	8.036	8.036	0.000	0.000	0.000	0.000
117	B	149	TYR	0	-0.051	-0.034	25.827	0.013	0.013	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.044	-0.030	30.457	-0.077	-0.077	0.000	0.000	0.000	0.000
119	B	151	SER	0	-0.029	-0.008	32.993	-0.054	-0.054	0.000	0.000	0.000	0.000
120	B	152	LEU	0	-0.017	0.002	29.197	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	153	MET	0	-0.021	0.029	22.927	-0.153	-0.153	0.000	0.000	0.000	0.000
122	B	154	THR	0	0.070	0.023	28.109	0.054	0.054	0.000	0.000	0.000	0.000
123	B	155	ARG	1	0.955	0.935	27.129	9.543	9.543	0.000	0.000	0.000	0.000
124	B	156	ALA	0	-0.014	0.000	26.330	-0.358	-0.358	0.000	0.000	0.000	0.000
125	B	157	ARG	1	0.936	0.947	25.353	9.051	9.051	0.000	0.000	0.000	0.000
126	B	158	ALA	0	0.056	0.037	22.636	-0.366	-0.366	0.000	0.000	0.000	0.000
127	B	159	LYS	1	0.968	0.981	21.239	10.294	10.294	0.000	0.000	0.000	0.000
128	B	160	VAL	0	0.044	0.033	20.953	-0.478	-0.478	0.000	0.000	0.000	0.000
129	B	161	ILE	0	0.004	0.007	18.082	-0.421	-0.421	0.000	0.000	0.000	0.000
130	B	162	ILE	0	-0.003	-0.002	16.916	-0.557	-0.557	0.000	0.000	0.000	0.000
131	B	163	CYS	0	-0.021	-0.015	15.969	-0.802	-0.802	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.010	-0.008	16.107	-0.427	-0.427	0.000	0.000	0.000	0.000
133	B	165	VAL	0	0.004	0.007	11.569	-0.374	-0.374	0.000	0.000	0.000	0.000
134	B	166	TRP	0	-0.004	-0.010	11.441	-1.586	-1.586	0.000	0.000	0.000	0.000
135	B	167	ALA	0	-0.031	-0.006	12.139	-0.933	-0.933	0.000	0.000	0.000	0.000
136	B	168	ILE	0	0.007	0.002	9.994	-0.236	-0.236	0.000	0.000	0.000	0.000
137	B	169	SER	0	0.051	0.015	7.817	-1.399	-1.399	0.000	0.000	0.000	0.000
138	B	170	ALA	0	-0.009	-0.005	7.740	-2.262	-2.262	0.000	0.000	0.000	0.000
139	B	171	LEU	0	-0.040	-0.016	9.927	-0.866	-0.866	0.000	0.000	0.000	0.000
140	B	172	VAL	0	-0.023	-0.014	5.899	0.406	0.406	0.000	0.000	0.000	0.000
141	B	173	SER	0	-0.015	-0.012	5.621	-3.557	-3.557	0.000	0.000	0.000	0.000
142	B	174	PHE	0	0.023	-0.009	6.676	-0.607	-0.607	0.000	0.000	0.000	0.000
143	B	175	LEU	0	-0.009	0.005	10.174	0.165	0.165	0.000	0.000	0.000	0.000
144	B	176	PRO	0	-0.005	0.001	7.286	0.721	0.721	0.000	0.000	0.000	0.000
145	B	177	ILE	0	0.027	0.009	5.591	0.288	0.288	0.000	0.000	0.000	0.000
146	B	178	MET	0	0.004	-0.005	9.681	0.872	0.872	0.000	0.000	0.000	0.000
147	B	179	MET	0	-0.041	-0.010	12.708	1.476	1.476	0.000	0.000	0.000	0.000
148	B	180	HIS	0	-0.071	-0.051	11.879	1.509	1.509	0.000	0.000	0.000	0.000
149	B	181	TRP	0	0.002	0.002	10.196	0.197	0.197	0.000	0.000	0.000	0.000
150	B	182	TRP	0	-0.027	-0.015	7.128	-0.012	-0.012	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.896	0.984	8.704	21.336	21.336	0.000	0.000	0.000	0.000
152	B	184	ASP	-1	-0.873	-0.934	11.780	-17.170	-17.170	0.000	0.000	0.000	0.000
153	B	185	GLU	-1	-0.946	-0.985	13.438	-14.086	-14.086	0.000	0.000	0.000	0.000
154	B	186	ASP	-1	-0.925	-0.955	13.883	-15.149	-15.149	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.026	0.009	14.994	-0.540	-0.540	0.000	0.000	0.000	0.000
156	B	188	GLN	0	-0.005	-0.002	10.410	0.316	0.316	0.000	0.000	0.000	0.000
157	B	189	ALA	0	0.019	0.008	10.363	-0.992	-0.992	0.000	0.000	0.000	0.000
158	B	190	LEU	0	0.020	-0.010	11.059	-0.902	-0.902	0.000	0.000	0.000	0.000
159	B	191	LYS	1	0.918	0.969	11.525	16.598	16.598	0.000	0.000	0.000	0.000
160	B	198	CYS	0	-0.119	-0.031	6.552	-2.210	-2.210	0.000	0.000	0.000	0.000
161	B	193	TYR	0	-0.008	-0.008	8.876	-0.294	-0.294	0.000	0.000	0.000	0.000
162	B	194	GLN	0	-0.062	-0.021	10.948	0.635	0.635	0.000	0.000	0.000	0.000
163	B	195	ASP	-1	-0.836	-0.912	10.978	-18.029	-18.029	0.000	0.000	0.000	0.000
164	B	196	PRO	0	-0.015	-0.014	10.493	-1.418	-1.418	0.000	0.000	0.000	0.000
165	B	197	GLY	0	-0.027	-0.016	9.712	-0.289	-0.289	0.000	0.000	0.000	0.000
166	B	200	ASP	-1	-0.828	-0.927	1.757	-60.545	-63.112	16.203	-7.074	-6.561	-0.057
167	B	201	PHE	0	-0.041	-0.020	2.312	-3.769	0.322	3.929	-0.334	-7.687	0.006
168	B	202	VAL	0	0.040	0.012	4.245	1.731	2.215	0.001	-0.062	-0.423	0.000
169	B	203	THR	0	0.004	0.018	4.880	0.471	0.614	-0.001	-0.008	-0.135	0.000
170	B	204	ASN	0	-0.040	-0.031	7.706	1.057	1.057	0.000	0.000	0.000	0.000
171	B	205	ARG	1	0.948	0.940	8.391	15.277	15.277	0.000	0.000	0.000	0.000
172	B	206	ALA	0	0.027	0.025	8.946	-0.467	-0.467	0.000	0.000	0.000	0.000
173	B	207	TYR	0	0.049	0.024	3.448	-2.697	-1.877	0.018	-0.141	-0.698	0.000
174	B	208	ALA	0	0.027	0.042	4.328	-3.201	-2.949	-0.001	-0.017	-0.234	0.000
175	B	209	ILE	0	0.008	-0.004	4.649	-1.997	-1.819	-0.001	-0.009	-0.169	0.000
176	B	210	ALA	0	0.006	-0.003	6.764	-0.598	-0.598	0.000	0.000	0.000	0.000
177	B	211	SER	0	-0.019	-0.033	2.236	-5.871	-4.203	2.099	-1.272	-2.495	-0.011
178	B	212	SER	0	0.047	0.026	2.474	-6.013	-4.581	1.766	-1.073	-2.125	-0.013
179	B	213	ILE	0	-0.037	-0.024	4.249	1.149	1.297	0.001	-0.011	-0.139	0.000
180	B	214	ILE	0	-0.031	-0.020	5.594	1.092	1.092	0.000	0.000	0.000	0.000
181	B	215	SER	0	-0.005	0.011	2.391	-0.746	0.182	2.106	-1.215	-1.820	-0.002
182	B	216	PHE	0	-0.004	0.004	4.199	0.838	1.113	-0.001	-0.031	-0.243	0.000
183	B	217	TYR	0	-0.021	-0.038	5.956	2.605	2.605	0.000	0.000	0.000	0.000
184	B	218	ILE	0	0.014	0.010	8.943	1.633	1.633	0.000	0.000	0.000	0.000
185	B	219	PRO	0	0.040	0.020	7.824	1.679	1.679	0.000	0.000	0.000	0.000
186	B	220	LEU	0	0.038	0.022	10.038	1.223	1.223	0.000	0.000	0.000	0.000
187	B	221	LEU	0	-0.011	-0.004	11.632	1.301	1.301	0.000	0.000	0.000	0.000
188	B	222	ILE	0	-0.007	0.002	13.571	1.062	1.062	0.000	0.000	0.000	0.000
189	B	223	MET	0	0.006	0.007	13.889	0.840	0.840	0.000	0.000	0.000	0.000
190	B	224	ILE	0	0.011	0.008	15.411	0.944	0.944	0.000	0.000	0.000	0.000
191	B	225	PHE	0	-0.005	-0.005	17.705	0.941	0.941	0.000	0.000	0.000	0.000
192	B	226	VAL	0	-0.009	-0.012	19.060	0.710	0.710	0.000	0.000	0.000	0.000
193	B	227	ALA	0	0.022	0.004	19.345	0.580	0.580	0.000	0.000	0.000	0.000
194	B	228	LEU	0	-0.013	-0.007	21.151	0.571	0.571	0.000	0.000	0.000	0.000
195	B	229	ARG	1	0.922	0.978	23.508	10.683	10.683	0.000	0.000	0.000	0.000
196	B	230	VAL	0	0.030	0.020	23.369	0.444	0.444	0.000	0.000	0.000	0.000
197	B	231	TYR	0	-0.025	-0.010	25.346	0.465	0.465	0.000	0.000	0.000	0.000
198	B	232	ARG	1	0.920	0.955	27.129	9.221	9.221	0.000	0.000	0.000	0.000
199	B	233	GLU	-1	-0.845	-0.932	29.074	-8.569	-8.569	0.000	0.000	0.000	0.000
200	B	234	ALA	0	-0.038	-0.016	29.337	0.272	0.272	0.000	0.000	0.000	0.000
201	B	235	LYS	1	0.952	0.974	31.165	8.981	8.981	0.000	0.000	0.000	0.000
202	B	236	GLU	-1	-0.951	-0.971	33.310	-7.800	-7.800	0.000	0.000	0.000	0.000
203	B	237	GLN	0	0.018	0.000	33.670	0.156	0.156	0.000	0.000	0.000	0.000
204	B	238	ILE	0	-0.077	-0.028	35.070	0.166	0.166	0.000	0.000	0.000	0.000
205	B	239	ARG	1	0.946	0.978	37.384	7.577	7.577	0.000	0.000	0.000	0.000
206	B	240	LYS	1	0.935	0.989	40.016	6.855	6.855	0.000	0.000	0.000	0.000
207	B	241	NME	0	0.019	0.008	41.313	-0.107	-0.107	0.000	0.000	0.000	0.000
208	B	277	ACE	0	0.043	0.011	44.576	0.024	0.024	0.000	0.000	0.000	0.000
209	B	278	SER	0	0.020	0.004	40.895	-0.062	-0.062	0.000	0.000	0.000	0.000
210	B	279	ARG	1	1.071	1.031	39.938	6.945	6.945	0.000	0.000	0.000	0.000
211	B	280	VAL	0	0.009	0.000	39.579	-0.166	-0.166	0.000	0.000	0.000	0.000
212	B	281	MET	0	-0.015	-0.027	37.708	-0.190	-0.190	0.000	0.000	0.000	0.000
213	B	282	LEU	0	0.074	0.064	35.561	-0.230	-0.230	0.000	0.000	0.000	0.000
214	B	283	MET	0	-0.005	-0.007	34.413	-0.316	-0.316	0.000	0.000	0.000	0.000
215	B	284	ARG	1	0.949	0.968	33.385	7.811	7.811	0.000	0.000	0.000	0.000
216	B	285	GLU	-1	-0.877	-0.932	31.628	-9.019	-9.019	0.000	0.000	0.000	0.000
217	B	286	HIS	1	0.839	0.902	29.921	8.601	8.601	0.000	0.000	0.000	0.000
218	B	287	LYS	1	0.893	0.965	29.113	9.351	9.351	0.000	0.000	0.000	0.000
219	B	288	ALA	0	-0.007	-0.012	27.257	-0.361	-0.361	0.000	0.000	0.000	0.000
220	B	289	LEU	0	0.050	0.018	25.392	-0.466	-0.466	0.000	0.000	0.000	0.000
221	B	290	LYS	1	0.966	0.998	24.329	9.903	9.903	0.000	0.000	0.000	0.000
222	B	291	THR	0	-0.049	-0.027	22.257	-0.304	-0.304	0.000	0.000	0.000	0.000
223	B	292	LEU	0	0.039	0.020	20.439	-0.448	-0.448	0.000	0.000	0.000	0.000
224	B	293	GLY	0	0.044	0.026	19.340	-0.564	-0.564	0.000	0.000	0.000	0.000
225	B	294	ILE	0	-0.072	-0.037	19.406	-0.186	-0.186	0.000	0.000	0.000	0.000
226	B	295	ILE	0	0.006	0.003	16.322	-0.347	-0.347	0.000	0.000	0.000	0.000
227	B	296	MET	0	0.003	0.010	14.823	-0.766	-0.766	0.000	0.000	0.000	0.000
228	B	297	GLY	0	-0.001	0.015	14.407	-0.771	-0.771	0.000	0.000	0.000	0.000
229	B	298	VAL	0	0.001	-0.013	13.946	-0.266	-0.266	0.000	0.000	0.000	0.000
230	B	299	PHE	0	0.059	0.039	7.347	-0.402	-0.402	0.000	0.000	0.000	0.000
231	B	300	THR	0	-0.025	-0.029	10.003	-1.627	-1.627	0.000	0.000	0.000	0.000
232	B	301	LEU	0	-0.041	-0.027	11.255	-0.589	-0.589	0.000	0.000	0.000	0.000
233	B	302	CYS	0	-0.065	-0.020	9.598	0.118	0.118	0.000	0.000	0.000	0.000
234	B	303	TRP	0	0.063	0.031	2.527	-5.432	-3.003	1.889	-1.215	-3.103	0.006
235	B	304	LEU	0	-0.030	-0.007	7.143	-1.263	-1.263	0.000	0.000	0.000	0.000
236	B	305	PRO	0	-0.004	-0.003	9.659	0.109	0.109	0.000	0.000	0.000	0.000
237	B	306	PHE	0	0.045	0.028	2.378	-6.169	-1.477	3.487	-1.847	-6.331	-0.008
238	B	307	PHE	0	0.038	0.009	2.684	-3.365	-0.729	2.590	-1.160	-4.065	0.013
239	B	308	LEU	0	-0.032	-0.001	7.364	1.496	1.496	0.000	0.000	0.000	0.000
240	B	309	VAL	0	0.028	0.015	8.115	1.014	1.014	0.000	0.000	0.000	0.000
241	B	310	ASN	0	-0.021	-0.008	2.812	0.529	1.694	0.708	-0.498	-1.375	0.005
242	B	311	ILE	0	-0.017	-0.003	6.513	0.843	0.843	0.000	0.000	0.000	0.000
243	B	312	VAL	0	0.000	-0.003	9.293	1.261	1.261	0.000	0.000	0.000	0.000
244	B	313	ASN	0	0.051	0.020	7.392	2.034	2.034	0.000	0.000	0.000	0.000
245	B	314	VAL	0	-0.070	-0.017	8.740	0.592	0.592	0.000	0.000	0.000	0.000
246	B	315	PHE	0	-0.041	-0.027	11.284	0.969	0.969	0.000	0.000	0.000	0.000
247	B	316	ASN	0	-0.011	-0.017	13.951	0.756	0.756	0.000	0.000	0.000	0.000
248	B	317	ARG	1	0.912	0.960	9.868	18.700	18.700	0.000	0.000	0.000	0.000
249	B	318	ASP	-1	-0.813	-0.888	11.424	-15.436	-15.436	0.000	0.000	0.000	0.000
250	B	319	LEU	0	-0.135	-0.057	13.570	0.218	0.218	0.000	0.000	0.000	0.000
251	B	320	VAL	0	-0.020	-0.021	8.374	0.146	0.146	0.000	0.000	0.000	0.000
252	B	321	PRO	0	0.006	0.017	9.522	-0.436	-0.436	0.000	0.000	0.000	0.000
253	B	322	ASP	-1	-0.794	-0.916	5.233	-23.060	-23.060	0.000	0.000	0.000	0.000
254	B	323	TRP	0	-0.011	-0.007	4.888	-2.212	-2.109	-0.001	-0.001	-0.100	0.000
255	B	324	LEU	0	-0.035	-0.008	6.975	-1.077	-1.077	0.000	0.000	0.000	0.000
256	B	325	PHE	0	0.032	0.009	2.186	-4.053	-1.993	1.484	-0.869	-2.675	0.004
257	B	326	VAL	0	0.044	0.021	2.324	-5.614	-4.821	1.889	-0.668	-2.014	0.007
258	B	327	ALA	0	-0.018	-0.009	4.348	-1.851	-1.738	0.000	-0.023	-0.091	0.000
259	B	328	PHE	0	0.012	-0.017	7.714	0.034	0.034	0.000	0.000	0.000	0.000
260	B	329	ASN	0	0.046	0.028	1.737	-32.047	-38.461	24.197	-9.197	-8.586	-0.054
261	B	330	TRP	0	-0.015	0.013	5.062	-1.978	-1.732	-0.001	-0.004	-0.241	0.000
262	B	331	LEU	0	-0.045	-0.003	7.726	1.999	1.999	0.000	0.000	0.000	0.000
263	B	332	GLY	0	0.040	0.009	5.762	1.705	1.705	0.000	0.000	0.000	0.000
264	B	333	TYR	0	-0.048	-0.045	2.441	3.811	7.210	0.524	-1.396	-2.527	-0.006
265	B	334	ALA	0	0.006	0.003	6.822	2.371	2.371	0.000	0.000	0.000	0.000
266	B	335	ASN	0	0.031	-0.015	9.160	3.352	3.352	0.000	0.000	0.000	0.000
267	B	336	SER	0	-0.004	0.005	9.092	0.605	0.605	0.000	0.000	0.000	0.000
268	B	337	ALA	0	-0.012	-0.008	11.157	1.406	1.406	0.000	0.000	0.000	0.000
269	B	338	MET	0	-0.055	-0.012	13.107	1.602	1.602	0.000	0.000	0.000	0.000
270	B	339	ASN	0	0.064	0.021	14.528	1.427	1.427	0.000	0.000	0.000	0.000
271	B	340	PRO	0	0.025	0.013	16.612	1.076	1.076	0.000	0.000	0.000	0.000
272	B	341	ILE	0	0.050	0.036	18.471	0.938	0.938	0.000	0.000	0.000	0.000
273	B	342	ILE	0	0.002	0.004	17.565	0.988	0.988	0.000	0.000	0.000	0.000
274	B	343	TYR	0	-0.001	-0.011	18.600	0.645	0.645	0.000	0.000	0.000	0.000
275	B	344	CYS	0	-0.002	0.011	23.302	0.740	0.740	0.000	0.000	0.000	0.000
276	B	345	ARG	1	0.875	0.938	24.216	11.983	11.983	0.000	0.000	0.000	0.000
277	B	346	SER	0	-0.051	-0.024	26.839	0.649	0.649	0.000	0.000	0.000	0.000
278	B	347	PRO	0	-0.020	-0.029	28.565	-0.063	-0.063	0.000	0.000	0.000	0.000
279	B	348	ASP	-1	-0.899	-0.959	30.880	-9.044	-9.044	0.000	0.000	0.000	0.000
280	B	349	PHE	0	0.061	0.038	24.393	0.119	0.119	0.000	0.000	0.000	0.000
281	B	350	ARG	1	0.917	0.971	28.169	9.791	9.791	0.000	0.000	0.000	0.000
282	B	351	LYS	1	0.917	0.946	29.574	8.501	8.501	0.000	0.000	0.000	0.000
283	B	352	ALA	0	0.017	0.015	29.079	0.153	0.153	0.000	0.000	0.000	0.000
284	B	353	PHE	0	0.009	-0.012	23.227	-0.040	-0.040	0.000	0.000	0.000	0.000
285	B	354	LYS	1	0.940	0.960	28.525	9.258	9.258	0.000	0.000	0.000	0.000
286	B	355	ARG	1	0.874	0.952	31.470	9.407	9.407	0.000	0.000	0.000	0.000
287	B	356	LEU	0	-0.084	-0.037	27.264	0.110	0.110	0.000	0.000	0.000	0.000
288	B	357	LEU	-1	-0.891	-0.912	26.578	-9.595	-9.595	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #289(B:1360:G90)