FMO DATABASE

FMODB ID: 2LK3R

Calculation Name: 1V8G-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V8G

Chain ID: B

ChEMBL ID:

UniProt ID: P83827

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4643945.746947
FMO2-HF: Nuclear repulsion	4524645.30798
FMO2-HF: Total energy	-119300.438966
FMO2-MP2: Total energy	-119651.589261

3D Structure Molmil

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-40.576	-43.663	27.226	-9.937	-14.201	0.006

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.027

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].
3	B	3	ALA	0	0.096	0.049	2.532	-4.221	-1.197	1.144	-1.836	-2.333	-0.011
4	B	4	VAL	0	0.031	0.009	4.840	0.732	0.918	-0.001	-0.012	-0.173	0.000
5	B	5	LYS	1	0.868	0.918	2.223	-22.748	-33.493	21.976	-5.428	-5.802	0.048
6	B	6	LYS	1	0.786	0.896	2.320	5.722	7.694	1.928	-1.388	-2.511	-0.005
7	B	7	ALA	0	0.025	0.012	2.972	1.971	1.375	0.084	0.905	-0.393	-0.001
8	B	8	ILE	0	-0.037	-0.022	6.782	0.492	0.492	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.065	-0.031	2.775	1.053	1.857	0.506	-0.313	-0.997	-0.002
10	B	10	GLY	0	0.026	0.021	6.558	-0.065	-0.065	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.906	-0.958	2.558	-13.108	-10.840	1.589	-1.865	-1.992	-0.023
12	B	12	VAL	0	-0.059	-0.036	7.048	0.233	0.233	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.007	0.016	6.596	-0.488	-0.488	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.859	-0.941	8.277	-2.731	-2.731	0.000	0.000	0.000	0.000
15	B	15	GLU	-1	-0.850	-0.922	11.027	-1.111	-1.111	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.881	-0.935	10.067	-1.722	-1.722	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.789	-0.882	5.837	-6.316	-6.316	0.000	0.000	0.000	0.000
18	B	18	ALA	0	-0.023	-0.013	9.814	0.135	0.135	0.000	0.000	0.000	0.000
19	B	19	TYR	0	-0.081	-0.052	12.263	0.173	0.173	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.774	-0.851	9.315	-1.814	-1.814	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.021	-0.019	8.394	0.217	0.217	0.000	0.000	0.000	0.000
22	B	22	MET	0	-0.039	-0.009	11.017	0.336	0.336	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.748	0.806	12.531	1.535	1.535	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.036	0.019	12.083	0.166	0.166	0.000	0.000	0.000	0.000
25	B	25	LEU	0	-0.066	-0.043	13.871	0.211	0.211	0.000	0.000	0.000	0.000
26	B	26	MET	0	-0.076	-0.036	15.821	0.159	0.159	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.006	0.017	16.904	0.086	0.086	0.000	0.000	0.000	0.000
28	B	28	GLY	0	-0.049	-0.019	18.100	0.071	0.071	0.000	0.000	0.000	0.000
29	B	29	GLU	-1	-0.837	-0.885	13.855	-0.942	-0.942	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.051	-0.020	11.718	0.043	0.043	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.015	0.005	14.010	0.044	0.044	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.072	0.014	15.452	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	33	VAL	0	0.033	0.021	15.104	-0.027	-0.027	0.000	0.000	0.000	0.000
34	B	34	ARG	1	0.838	0.911	6.444	-0.084	-0.084	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.041	0.017	12.648	-0.104	-0.104	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.032	0.012	14.844	-0.066	-0.066	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.012	0.005	13.069	-0.031	-0.031	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.006	0.001	10.006	-0.066	-0.066	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.017	-0.010	11.938	-0.122	-0.122	0.000	0.000	0.000	0.000
40	B	40	VAL	0	0.014	0.027	15.028	-0.022	-0.022	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.004	0.003	10.160	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	42	LEU	0	-0.041	-0.020	11.249	-0.114	-0.114	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.005	-0.024	13.217	0.034	0.034	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.066	-0.035	15.200	0.037	0.037	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.695	0.836	9.537	1.567	1.567	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.001	0.011	14.788	0.024	0.024	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.871	-0.958	15.220	-0.756	-0.756	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.952	0.965	14.360	1.079	1.079	0.000	0.000	0.000	0.000
49	B	49	PRO	0	0.038	0.015	17.191	-0.058	-0.058	0.000	0.000	0.000	0.000
50	B	50	HIS	0	-0.032	-0.022	12.893	0.206	0.206	0.000	0.000	0.000	0.000
51	B	51	GLU	-1	-0.733	-0.836	11.604	-1.639	-1.639	0.000	0.000	0.000	0.000
52	B	52	ILE	0	0.001	0.000	15.382	0.011	0.011	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.043	0.015	18.613	0.037	0.037	0.000	0.000	0.000	0.000
54	B	54	ALA	0	-0.015	-0.003	15.787	0.044	0.044	0.000	0.000	0.000	0.000
55	B	55	MET	0	-0.011	-0.014	13.042	0.079	0.079	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.031	0.013	17.633	0.070	0.070	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.844	0.900	17.396	1.067	1.067	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.034	0.025	17.160	0.056	0.056	0.000	0.000	0.000	0.000
59	B	59	MET	0	-0.052	-0.034	19.245	0.063	0.063	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.820	0.887	21.665	0.539	0.539	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.909	-0.917	20.275	-0.775	-0.775	0.000	0.000	0.000	0.000
62	B	62	ALA	0	-0.022	-0.010	20.836	0.032	0.032	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.034	-0.003	22.989	0.047	0.047	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.910	0.947	26.257	0.249	0.249	0.000	0.000	0.000	0.000
65	B	65	PRO	0	-0.013	-0.009	28.760	0.014	0.014	0.000	0.000	0.000	0.000
66	B	66	LEU	0	0.003	0.002	30.889	0.026	0.026	0.000	0.000	0.000	0.000
67	B	67	ARG	1	0.915	0.959	32.177	0.299	0.299	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.017	0.019	35.902	0.014	0.014	0.000	0.000	0.000	0.000
69	B	69	HIS	0	-0.041	-0.042	38.228	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.810	0.916	40.727	0.177	0.177	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.808	0.903	34.861	0.274	0.274	0.000	0.000	0.000	0.000
72	B	72	PRO	0	-0.001	0.001	40.184	0.009	0.009	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.058	-0.027	36.428	0.011	0.011	0.000	0.000	0.000	0.000
74	B	74	LEU	0	-0.026	0.000	37.357	-0.016	-0.016	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.771	-0.886	33.683	-0.280	-0.280	0.000	0.000	0.000	0.000
76	B	76	ILE	0	-0.017	-0.007	36.467	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	VAL	0	-0.033	-0.006	31.446	0.011	0.011	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.064	0.055	31.854	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.009	-0.010	26.755	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	80	GLY	0	-0.016	0.004	27.993	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.005	-0.012	29.228	-0.012	-0.012	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.757	-0.881	30.035	-0.172	-0.172	0.000	0.000	0.000	0.000
83	B	83	GLY	0	-0.038	-0.014	32.447	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	LYS	1	0.806	0.905	33.836	0.163	0.163	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.031	-0.014	36.591	0.010	0.010	0.000	0.000	0.000	0.000
86	B	86	LEU	0	0.014	0.012	37.987	0.010	0.010	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.011	0.013	40.115	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	88	ASN	0	0.030	0.024	36.751	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.046	0.016	40.051	0.002	0.002	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.063	-0.040	37.621	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.006	-0.022	39.380	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.006	-0.004	41.012	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.035	0.010	41.988	0.003	0.003	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.003	0.005	40.417	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	LEU	0	0.014	0.010	42.460	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	VAL	0	0.004	-0.002	45.826	0.004	0.004	0.000	0.000	0.000	0.000
97	B	97	ALA	0	0.015	0.000	43.745	0.003	0.003	0.000	0.000	0.000	0.000
98	B	98	ALA	0	-0.018	-0.007	44.770	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	ALA	0	-0.004	0.000	46.459	0.003	0.003	0.000	0.000	0.000	0.000
100	B	100	GLY	0	0.012	0.019	49.231	0.005	0.005	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.042	-0.017	49.583	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	102	VAL	0	-0.019	-0.015	43.001	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	103	ALA	0	0.008	0.018	42.301	0.004	0.004	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.024	-0.014	40.301	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	105	ALA	0	0.036	0.008	36.894	0.007	0.007	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.848	0.931	35.371	0.218	0.218	0.000	0.000	0.000	0.000
107	B	107	HIS	0	0.014	0.006	28.069	0.015	0.015	0.000	0.000	0.000	0.000
108	B	108	GLY	0	0.022	0.001	33.312	0.007	0.007	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.008	-0.001	29.785	0.009	0.009	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.852	0.913	33.709	0.147	0.147	0.000	0.000	0.000	0.000
111	B	111	ALA	0	-0.015	0.003	33.793	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.009	-0.011	31.524	0.012	0.012	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.028	-0.018	33.647	0.004	0.004	0.000	0.000	0.000	0.000
114	B	114	SER	0	-0.002	0.009	36.520	0.005	0.005	0.000	0.000	0.000	0.000
115	B	115	ARG	1	0.846	0.888	38.380	0.108	0.108	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.004	0.012	38.680	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	GLY	0	-0.003	0.001	37.279	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.035	-0.022	36.284	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.022	-0.002	36.800	0.004	0.004	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.784	-0.902	38.433	-0.138	-0.138	0.000	0.000	0.000	0.000
121	B	121	LEU	0	0.005	0.014	40.951	0.008	0.008	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.017	-0.002	40.398	0.006	0.006	0.000	0.000	0.000	0.000
123	B	123	GLU	-1	-0.821	-0.878	41.444	-0.125	-0.125	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.043	-0.021	44.067	0.006	0.006	0.000	0.000	0.000	0.000
125	B	125	LEU	0	-0.071	-0.036	45.938	0.006	0.006	0.000	0.000	0.000	0.000
126	B	126	GLY	0	-0.005	0.005	47.295	0.003	0.003	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.054	-0.034	42.566	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.845	-0.923	43.601	-0.134	-0.134	0.000	0.000	0.000	0.000
129	B	129	LEU	0	-0.063	-0.038	38.605	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.985	-0.997	38.708	-0.140	-0.140	0.000	0.000	0.000	0.000
131	B	131	ALA	0	-0.004	0.015	40.300	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.007	0.000	38.464	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	133	PRO	0	-0.005	-0.029	34.406	0.002	0.002	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.929	-0.955	37.059	-0.189	-0.189	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.856	0.924	39.701	0.148	0.148	0.000	0.000	0.000	0.000
136	B	136	VAL	0	-0.006	-0.007	38.147	0.004	0.004	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.026	0.004	39.569	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.861	-0.918	40.116	-0.161	-0.161	0.000	0.000	0.000	0.000
139	B	139	ALA	0	0.001	0.005	43.097	0.006	0.006	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.057	-0.022	38.551	0.002	0.002	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.784	-0.894	41.998	-0.213	-0.213	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.870	-0.928	44.452	-0.140	-0.140	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.037	-0.024	47.087	0.005	0.005	0.000	0.000	0.000	0.000
144	B	144	GLY	0	-0.044	-0.012	45.205	0.004	0.004	0.000	0.000	0.000	0.000
145	B	145	PHE	0	-0.010	-0.018	42.478	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.024	0.014	40.879	0.006	0.006	0.000	0.000	0.000	0.000
147	B	147	PHE	0	-0.049	-0.018	36.688	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	148	LEU	0	-0.002	0.005	33.474	0.003	0.003	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.028	0.002	33.835	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	150	ALA	0	0.067	0.022	29.212	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.906	0.955	29.888	0.157	0.157	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.020	-0.004	31.086	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	PHE	0	0.002	-0.003	29.982	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	154	HIS	0	0.025	0.031	25.300	-0.043	-0.043	0.000	0.000	0.000	0.000
155	B	155	PRO	0	0.023	0.003	26.334	0.010	0.010	0.000	0.000	0.000	0.000
156	B	156	ALA	0	0.047	0.031	21.277	0.032	0.032	0.000	0.000	0.000	0.000
157	B	157	MET	0	0.026	0.010	22.853	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.873	0.937	24.463	0.212	0.212	0.000	0.000	0.000	0.000
159	B	159	HIS	0	0.013	0.008	21.734	0.049	0.049	0.000	0.000	0.000	0.000
160	B	160	VAL	0	0.019	0.015	19.392	0.024	0.024	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.025	-0.011	21.686	0.016	0.016	0.000	0.000	0.000	0.000
162	B	162	PRO	0	-0.003	-0.008	24.298	0.014	0.014	0.000	0.000	0.000	0.000
163	B	163	VAL	0	0.054	0.036	18.400	0.020	0.020	0.000	0.000	0.000	0.000
164	B	164	ARG	1	0.891	0.939	21.395	0.350	0.350	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.045	-0.018	23.018	0.010	0.010	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.992	-0.993	23.306	0.019	0.019	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.044	-0.017	18.411	0.016	0.016	0.000	0.000	0.000	0.000
168	B	168	GLY	0	0.006	0.018	22.708	0.007	0.007	0.000	0.000	0.000	0.000
169	B	169	VAL	0	-0.041	-0.020	21.496	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	ARG	1	0.834	0.915	23.391	0.216	0.216	0.000	0.000	0.000	0.000
171	B	171	THR	0	0.032	0.021	18.903	-0.011	-0.011	0.000	0.000	0.000	0.000
172	B	172	VAL	0	0.090	0.048	16.433	0.030	0.030	0.000	0.000	0.000	0.000
173	B	173	PHE	0	0.044	-0.008	17.925	0.014	0.014	0.000	0.000	0.000	0.000
174	B	174	ASN	0	-0.083	-0.041	21.666	0.025	0.025	0.000	0.000	0.000	0.000
175	B	175	LEU	0	0.045	0.017	20.512	0.025	0.025	0.000	0.000	0.000	0.000
176	B	176	LEU	0	0.014	-0.003	18.579	0.012	0.012	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.022	0.039	23.179	0.013	0.013	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.011	-0.014	26.551	0.008	0.008	0.000	0.000	0.000	0.000
179	B	179	LEU	0	0.022	0.028	23.381	0.007	0.007	0.000	0.000	0.000	0.000
180	B	180	THR	0	-0.044	-0.041	23.394	-0.016	-0.016	0.000	0.000	0.000	0.000
181	B	181	ASN	0	-0.009	-0.022	26.539	0.009	0.009	0.000	0.000	0.000	0.000
182	B	182	PRO	0	0.013	0.014	29.320	-0.011	-0.011	0.000	0.000	0.000	0.000
183	B	183	ALA	0	0.012	0.014	30.471	0.007	0.007	0.000	0.000	0.000	0.000
184	B	184	GLY	0	-0.022	-0.009	31.050	0.006	0.006	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.018	0.002	32.065	0.007	0.007	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.743	-0.848	32.676	-0.310	-0.310	0.000	0.000	0.000	0.000
187	B	187	ALA	0	0.020	0.021	34.623	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	188	TYR	0	-0.011	-0.037	31.252	-0.009	-0.009	0.000	0.000	0.000	0.000
189	B	189	VAL	0	0.004	0.005	35.146	0.007	0.007	0.000	0.000	0.000	0.000
190	B	190	LEU	0	0.004	-0.001	28.218	0.004	0.004	0.000	0.000	0.000	0.000
191	B	191	GLY	0	0.020	0.011	32.279	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	VAL	0	0.012	-0.015	28.307	-0.020	-0.020	0.000	0.000	0.000	0.000
193	B	193	PHE	0	-0.006	-0.004	23.956	0.022	0.022	0.000	0.000	0.000	0.000
194	B	194	SER	0	-0.057	-0.054	27.778	0.017	0.017	0.000	0.000	0.000	0.000
195	B	195	PRO	0	0.018	0.013	29.214	-0.020	-0.020	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.834	-0.908	26.080	-0.278	-0.278	0.000	0.000	0.000	0.000
197	B	197	TRP	0	0.011	-0.003	19.845	-0.039	-0.039	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.041	-0.012	26.501	-0.019	-0.019	0.000	0.000	0.000	0.000
199	B	199	ALA	0	0.030	0.014	27.931	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	200	PRO	0	0.009	-0.002	22.659	-0.018	-0.018	0.000	0.000	0.000	0.000
201	B	201	MET	0	0.013	0.011	24.318	-0.051	-0.051	0.000	0.000	0.000	0.000
202	B	202	ALA	0	-0.004	0.012	26.154	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	203	GLU	-1	-0.786	-0.886	22.532	-0.663	-0.663	0.000	0.000	0.000	0.000
204	B	204	ALA	0	-0.029	-0.021	23.134	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.005	24.396	-0.013	-0.013	0.000	0.000	0.000	0.000
206	B	206	GLU	-1	-0.865	-0.934	27.798	-0.400	-0.400	0.000	0.000	0.000	0.000
207	B	207	ARG	1	0.756	0.859	19.676	0.797	0.797	0.000	0.000	0.000	0.000
208	B	208	LEU	0	-0.087	-0.035	23.646	-0.038	-0.038	0.000	0.000	0.000	0.000
209	B	209	GLY	0	-0.031	-0.004	26.858	0.022	0.022	0.000	0.000	0.000	0.000
210	B	210	ALA	0	-0.058	-0.016	29.957	0.033	0.033	0.000	0.000	0.000	0.000
211	B	211	ARG	1	0.861	0.900	31.833	0.279	0.279	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.033	0.004	34.080	0.005	0.005	0.000	0.000	0.000	0.000
213	B	213	LEU	0	-0.019	-0.001	35.217	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	214	VAL	0	-0.015	0.013	29.764	-0.007	-0.007	0.000	0.000	0.000	0.000
215	B	215	VAL	0	-0.007	-0.015	32.989	0.015	0.015	0.000	0.000	0.000	0.000
216	B	216	HIS	0	0.004	-0.002	32.762	0.002	0.002	0.000	0.000	0.000	0.000
217	B	217	GLY	0	0.076	0.039	35.007	0.008	0.008	0.000	0.000	0.000	0.000
218	B	218	GLU	-1	-0.890	-0.942	38.241	-0.129	-0.129	0.000	0.000	0.000	0.000
219	B	219	GLY	0	0.051	0.016	34.771	0.011	0.011	0.000	0.000	0.000	0.000
220	B	220	ALA	0	-0.016	-0.013	35.054	0.003	0.003	0.000	0.000	0.000	0.000
221	B	221	ASP	-1	-0.879	-0.938	31.882	-0.242	-0.242	0.000	0.000	0.000	0.000
222	B	222	GLU	-1	-0.786	-0.906	33.744	-0.187	-0.187	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.038	-0.011	36.970	0.003	0.003	0.000	0.000	0.000	0.000
224	B	224	VAL	0	0.024	0.016	39.935	0.007	0.007	0.000	0.000	0.000	0.000
225	B	225	LEU	0	-0.034	-0.011	42.592	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	226	GLY	0	0.058	0.014	44.185	0.009	0.009	0.000	0.000	0.000	0.000
227	B	227	GLU	-1	-0.859	-0.926	41.905	-0.145	-0.145	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.050	-0.027	39.288	-0.012	-0.012	0.000	0.000	0.000	0.000
229	B	229	ARG	1	0.838	0.918	35.696	0.197	0.197	0.000	0.000	0.000	0.000
230	B	230	VAL	0	0.026	0.007	35.673	-0.008	-0.008	0.000	0.000	0.000	0.000
231	B	231	VAL	0	-0.003	-0.004	31.279	0.002	0.002	0.000	0.000	0.000	0.000
232	B	232	GLU	-1	-0.754	-0.808	34.197	-0.227	-0.227	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.016	-0.008	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	234	GLY	0	0.021	0.022	32.610	0.018	0.018	0.000	0.000	0.000	0.000
235	B	235	LYS	1	0.767	0.886	34.500	0.234	0.234	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.033	0.009	34.496	0.006	0.006	0.000	0.000	0.000	0.000
237	B	237	ALA	0	-0.018	-0.011	33.816	0.001	0.001	0.000	0.000	0.000	0.000
238	B	238	TYR	0	-0.053	-0.065	35.707	0.014	0.014	0.000	0.000	0.000	0.000
239	B	239	ALA	0	-0.028	-0.016	38.132	-0.007	-0.007	0.000	0.000	0.000	0.000
240	B	240	LEU	0	0.016	0.025	40.798	0.001	0.001	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.032	-0.023	42.878	0.004	0.004	0.000	0.000	0.000	0.000
242	B	242	PRO	0	0.020	0.001	45.902	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	GLU	-1	-0.781	-0.891	48.580	-0.114	-0.114	0.000	0.000	0.000	0.000
244	B	244	GLU	-1	-0.852	-0.897	45.929	-0.151	-0.151	0.000	0.000	0.000	0.000
245	B	245	VAL	0	-0.003	-0.019	47.069	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	GLY	0	-0.059	-0.022	50.257	0.002	0.002	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.053	-0.005	48.080	0.004	0.004	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.880	0.924	51.726	0.101	0.101	0.000	0.000	0.000	0.000
249	B	249	ARG	1	0.811	0.866	45.987	0.121	0.121	0.000	0.000	0.000	0.000
250	B	250	ALA	0	-0.040	-0.021	48.538	0.006	0.006	0.000	0.000	0.000	0.000
251	B	251	PRO	0	0.009	0.006	47.227	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	252	LEU	0	0.057	0.026	40.822	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	GLU	-1	-0.873	-0.939	44.594	-0.103	-0.103	0.000	0.000	0.000	0.000
254	B	254	ALA	0	-0.063	-0.028	46.867	0.002	0.002	0.000	0.000	0.000	0.000
255	B	255	LEU	0	-0.041	-0.035	44.327	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	256	LYS	1	0.860	0.936	40.963	0.104	0.104	0.000	0.000	0.000	0.000
257	B	257	GLY	0	-0.015	-0.005	44.216	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.021	0.014	46.734	0.005	0.005	0.000	0.000	0.000	0.000
259	B	259	GLY	0	0.011	0.005	45.587	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.042	-0.032	43.049	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	261	GLU	-1	-0.781	-0.881	45.022	-0.096	-0.096	0.000	0.000	0.000	0.000
262	B	262	GLU	-1	-0.880	-0.929	48.437	-0.079	-0.079	0.000	0.000	0.000	0.000
263	B	263	ASN	0	0.008	-0.004	44.345	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	ALA	0	0.057	0.030	47.490	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	265	ALA	0	-0.012	-0.004	48.618	0.000	0.000	0.000	0.000	0.000	0.000
266	B	266	LEU	0	-0.008	-0.014	49.367	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	ALA	0	0.020	0.013	47.360	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	268	ARG	1	0.846	0.910	49.356	0.100	0.100	0.000	0.000	0.000	0.000
269	B	269	ARG	1	0.883	0.920	52.513	0.084	0.084	0.000	0.000	0.000	0.000
270	B	270	LEU	0	-0.032	-0.019	48.515	0.001	0.001	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.010	0.004	47.674	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	LYS	1	0.851	0.928	51.789	0.094	0.094	0.000	0.000	0.000	0.000
273	B	273	GLY	0	0.060	0.040	54.580	0.002	0.002	0.000	0.000	0.000	0.000
274	B	274	GLU	-1	-0.950	-0.971	55.975	-0.081	-0.081	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.851	-0.905	53.152	-0.086	-0.086	0.000	0.000	0.000	0.000
276	B	276	LYS	1	0.874	0.912	55.104	0.089	0.089	0.000	0.000	0.000	0.000
277	B	277	GLY	0	-0.008	0.009	54.248	0.001	0.001	0.000	0.000	0.000	0.000
278	B	278	PRO	0	-0.011	-0.022	49.949	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	279	LEU	0	0.069	0.037	47.059	-0.005	-0.005	0.000	0.000	0.000	0.000
280	B	280	ALA	0	0.014	0.018	48.329	-0.006	-0.006	0.000	0.000	0.000	0.000
281	B	281	ASP	-1	-0.805	-0.909	49.890	-0.114	-0.114	0.000	0.000	0.000	0.000
282	B	282	ALA	0	0.009	0.004	44.983	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	283	VAL	0	0.014	0.004	44.987	-0.009	-0.009	0.000	0.000	0.000	0.000
284	B	284	ALA	0	0.008	-0.002	45.781	-0.007	-0.007	0.000	0.000	0.000	0.000
285	B	285	LEU	0	-0.012	-0.001	43.344	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	286	ALA	0	-0.008	-0.004	41.298	-0.008	-0.008	0.000	0.000	0.000	0.000
287	B	287	ALA	0	0.030	0.004	42.088	-0.009	-0.009	0.000	0.000	0.000	0.000
288	B	288	GLY	0	-0.022	-0.001	44.523	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	289	ALA	0	-0.006	-0.011	40.104	-0.003	-0.003	0.000	0.000	0.000	0.000
290	B	290	GLY	0	0.028	0.009	40.650	-0.010	-0.010	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.024	-0.011	41.696	-0.006	-0.006	0.000	0.000	0.000	0.000
292	B	292	TYR	0	-0.063	-0.036	40.632	0.001	0.001	0.000	0.000	0.000	0.000
293	B	293	ALA	0	-0.026	-0.001	38.120	-0.006	-0.006	0.000	0.000	0.000	0.000
294	B	294	ALA	0	-0.045	-0.030	39.620	-0.011	-0.011	0.000	0.000	0.000	0.000
295	B	295	GLY	0	-0.024	-0.010	41.657	0.002	0.002	0.000	0.000	0.000	0.000
296	B	296	LYS	1	0.805	0.912	44.138	0.164	0.164	0.000	0.000	0.000	0.000
297	B	297	THR	0	0.002	-0.009	46.638	0.009	0.009	0.000	0.000	0.000	0.000
298	B	298	PRO	0	-0.002	0.006	46.651	-0.008	-0.008	0.000	0.000	0.000	0.000
299	B	299	SER	0	-0.036	-0.056	46.597	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	300	LEU	0	0.060	0.019	41.990	0.002	0.002	0.000	0.000	0.000	0.000
301	B	301	LYS	1	0.921	0.979	46.118	0.125	0.125	0.000	0.000	0.000	0.000
302	B	302	GLU	-1	-0.826	-0.886	49.763	-0.140	-0.140	0.000	0.000	0.000	0.000
303	B	303	GLY	0	0.045	0.034	47.352	0.003	0.003	0.000	0.000	0.000	0.000
304	B	304	VAL	0	0.022	-0.010	47.121	0.002	0.002	0.000	0.000	0.000	0.000
305	B	305	ALA	0	-0.082	-0.029	49.367	0.005	0.005	0.000	0.000	0.000	0.000
306	B	306	LEU	0	0.049	0.029	49.784	0.004	0.004	0.000	0.000	0.000	0.000
307	B	307	ALA	0	-0.021	-0.002	48.320	0.002	0.002	0.000	0.000	0.000	0.000
308	B	308	ARG	1	0.829	0.903	50.313	0.118	0.118	0.000	0.000	0.000	0.000
309	B	309	GLU	-1	-0.962	-0.964	53.248	-0.109	-0.109	0.000	0.000	0.000	0.000
310	B	310	VAL	0	0.028	0.005	51.116	0.004	0.004	0.000	0.000	0.000	0.000
311	B	311	LEU	0	-0.045	-0.017	50.240	0.002	0.002	0.000	0.000	0.000	0.000
312	B	312	ALA	0	-0.062	-0.032	53.231	0.004	0.004	0.000	0.000	0.000	0.000
313	B	313	SER	0	-0.025	-0.041	56.705	0.004	0.004	0.000	0.000	0.000	0.000
314	B	314	GLY	0	0.005	0.014	55.097	0.005	0.005	0.000	0.000	0.000	0.000
315	B	315	GLU	-1	-0.881	-0.926	54.387	-0.114	-0.114	0.000	0.000	0.000	0.000
316	B	316	ALA	0	0.039	0.013	49.568	-0.003	-0.003	0.000	0.000	0.000	0.000
317	B	317	TYR	0	-0.050	-0.040	50.532	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	318	LEU	0	-0.018	-0.008	52.650	0.000	0.000	0.000	0.000	0.000	0.000
319	B	319	LEU	0	-0.017	0.012	47.761	0.001	0.001	0.000	0.000	0.000	0.000
320	B	320	LEU	0	0.043	0.018	46.705	-0.004	-0.004	0.000	0.000	0.000	0.000
321	B	321	GLU	-1	-0.766	-0.859	49.185	-0.106	-0.106	0.000	0.000	0.000	0.000
322	B	322	ARG	1	0.862	0.935	51.233	0.127	0.127	0.000	0.000	0.000	0.000
323	B	323	TYR	0	0.063	0.021	41.376	-0.004	-0.004	0.000	0.000	0.000	0.000
324	B	324	VAL	0	-0.017	-0.008	47.666	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.059	-0.038	48.915	0.002	0.002	0.000	0.000	0.000	0.000
326	B	326	PHE	0	-0.050	0.001	45.672	0.003	0.003	0.000	0.000	0.000	0.000
327	B	327	LEU	0	0.007	0.000	43.308	-0.003	-0.003	0.000	0.000	0.000	0.000
328	B	328	ARG	1	0.923	0.983	46.798	0.097	0.097	0.000	0.000	0.000	0.000
329	B	329	ALA	0	0.009	0.010	49.475	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)