FMO DATABASE

FMODB ID: 98VY2

Calculation Name: 1WMW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WMW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMD0

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	328
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5062609.379787
FMO2-HF: Nuclear repulsion	4937235.355998
FMO2-HF: Total energy	-125374.023789
FMO2-MP2: Total energy	-125746.558315

3D Structure

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(A:1:MET)

Summations of interaction energy for fragment #1(A: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.
-14.275	-6.446	2.452	-5.119	-5.164	-0.047

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.004

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	A	3	PRO	0	-0.021	-0.011	3.126	-1.142	1.541	0.106	-1.408	-1.382	-0.001
4	A	4	ALA	0	0.085	0.046	4.810	0.313	0.445	-0.001	-0.008	-0.123	0.000
5	A	5	PRO	0	0.042	0.013	6.723	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.843	-0.914	10.334	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.014	8.390	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.016	0.002	8.513	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.820	0.885	11.520	0.191	0.191	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.065	-0.035	13.852	0.058	0.058	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.050	0.024	12.925	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.035	-0.020	14.787	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.007	-0.014	17.014	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.898	-0.938	16.694	-0.155	-0.155	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.804	0.865	15.023	0.601	0.601	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.010	0.005	20.412	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.032	-0.021	22.799	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.005	0.003	23.135	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.756	0.849	24.428	0.252	0.252	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.017	0.000	26.335	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.853	-0.926	28.074	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.028	0.000	29.995	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.010	-0.005	33.703	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.860	-0.912	36.537	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.013	-0.029	36.643	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.001	0.009	36.732	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.005	-0.007	36.250	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.891	0.957	31.080	0.068	0.068	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.924	-0.942	32.808	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.040	-0.038	33.795	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.004	0.017	31.581	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.007	-0.002	27.998	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.751	-0.844	29.087	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.055	-0.058	29.621	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.057	0.029	25.135	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.850	0.921	25.113	0.085	0.085	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.722	0.855	27.140	0.084	0.084	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.012	0.022	23.478	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.034	0.005	22.200	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.902	0.938	19.102	0.052	0.052	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.002	0.022	17.662	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.039	0.031	17.720	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.933	0.977	18.277	0.171	0.171	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.033	0.018	18.046	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.021	-0.028	12.916	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.026	-0.008	14.158	-0.145	-0.145	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.011	-0.004	16.155	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.024	-0.007	10.954	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.022	-0.037	7.807	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.019	-0.001	11.991	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.015	0.013	13.990	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.006	7.730	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.022	-0.004	10.298	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.005	-0.005	11.719	0.199	0.199	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.018	0.003	11.462	0.106	0.106	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.018	0.009	12.531	0.029	0.029	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.010	-0.011	11.646	-0.247	-0.247	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.049	0.014	7.817	0.071	0.071	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.808	-0.865	11.086	-0.590	-0.590	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.051	0.028	14.367	0.095	0.095	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.062	0.018	14.263	0.076	0.076	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.021	-0.011	11.572	0.101	0.101	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.803	-0.858	15.277	-0.322	-0.322	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.034	0.022	18.723	0.063	0.063	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.026	-0.011	16.636	0.057	0.057	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.040	-0.036	18.312	0.065	0.065	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.027	0.016	20.306	0.047	0.047	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.007	0.001	21.371	0.036	0.036	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.813	-0.925	19.874	-0.263	-0.263	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.002	0.016	22.938	0.033	0.033	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.010	-0.018	25.596	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.001	0.022	25.180	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.024	-0.040	24.876	0.037	0.037	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.031	0.005	28.321	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.005	0.006	30.622	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.034	-0.017	28.596	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.021	0.004	32.559	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.038	-0.030	35.055	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.789	-0.891	34.794	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.775	-0.840	35.221	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.103	-0.056	37.985	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.916	-0.956	40.123	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.803	-0.888	38.393	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.007	0.003	41.463	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.055	-0.043	38.795	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.947	-0.974	40.318	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.907	-0.953	35.830	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.842	0.893	31.472	0.089	0.089	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.809	0.917	25.884	0.094	0.094	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.000	0.011	31.428	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.840	0.900	32.240	0.057	0.057	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.090	0.051	35.601	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.027	0.024	36.349	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.021	0.007	35.023	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.011	-0.018	37.638	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.834	0.930	40.537	0.056	0.056	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.030	0.008	36.814	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.782	0.869	37.690	0.060	0.060	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.037	0.015	42.222	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.086	0.054	42.905	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.018	-0.004	42.662	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.019	-0.007	41.823	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.022	0.015	38.670	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.056	0.026	38.074	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.006	-0.005	38.867	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.021	-0.006	35.685	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.069	0.031	34.335	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.841	-0.925	34.393	-0.125	-0.125	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.061	-0.027	35.430	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.025	-0.015	29.744	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.032	0.019	30.515	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.027	-0.019	32.053	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.826	-0.918	28.931	-0.197	-0.197	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.069	0.000	27.021	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.030	-0.033	27.898	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.017	0.019	30.199	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	0.001	22.289	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.002	-0.003	25.024	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.001	-0.002	26.785	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.818	-0.897	26.318	-0.238	-0.238	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.004	0.009	23.129	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.035	-0.008	23.385	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.049	-0.022	25.780	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.750	0.829	21.287	0.381	0.381	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.019	-0.002	22.032	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.057	-0.022	17.357	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.064	-0.035	19.998	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.060	0.035	21.675	0.037	0.037	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.039	0.010	24.879	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.871	-0.945	26.225	-0.282	-0.282	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.003	0.003	22.512	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.011	0.005	25.595	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.030	-0.010	28.789	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.780	-0.847	25.064	-0.282	-0.282	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.045	0.006	23.577	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.012	0.013	28.839	0.028	0.028	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.839	-0.909	30.651	-0.169	-0.169	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.008	-0.012	26.929	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.000	0.020	30.364	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.872	0.951	32.943	0.160	0.160	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.735	0.841	32.337	0.203	0.203	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.029	0.006	31.607	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.008	0.010	34.054	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.036	-0.020	37.312	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.043	-0.003	37.140	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.035	0.021	37.168	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.015	0.000	38.874	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.046	-0.036	40.759	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.848	-0.928	39.607	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.001	0.008	41.802	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.044	-0.024	44.125	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.064	-0.038	44.863	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.001	-0.027	44.647	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.053	-0.017	46.860	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.004	0.019	49.763	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.036	-0.027	51.663	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.076	-0.049	53.542	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.062	0.042	48.850	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.821	-0.891	47.868	-0.067	-0.067	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.009	-0.002	46.928	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.776	0.869	46.137	0.072	0.072	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.064	0.016	41.667	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.831	-0.896	41.162	-0.085	-0.085	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.776	-0.869	41.340	-0.094	-0.094	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.011	0.017	36.249	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.001	-0.017	36.176	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.864	0.933	36.833	0.089	0.089	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.028	0.017	38.122	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.065	0.029	33.158	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.017	-0.014	33.115	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.127	-0.068	32.902	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.844	0.907	33.655	0.107	0.107	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.030	0.019	30.619	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.032	0.008	29.032	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.010	-0.035	27.835	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.011	-0.028	26.245	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.044	-0.023	24.842	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.001	-0.011	22.990	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.055	0.010	23.248	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.018	0.018	23.762	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.014	0.015	19.268	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.013	0.018	18.610	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.803	0.851	20.449	0.246	0.246	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.005	0.003	20.664	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.000	0.001	17.331	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.009	-0.002	17.651	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.005	0.007	19.886	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.032	-0.018	17.576	0.012	0.012	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.045	-0.014	16.559	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.025	-0.004	18.090	0.030	0.030	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.835	0.912	19.387	0.456	0.456	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.022	-0.003	22.264	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.010	0.015	23.162	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.006	0.006	22.947	0.032	0.032	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.055	0.008	25.970	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.019	0.012	25.658	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.040	-0.047	19.138	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.778	-0.874	24.915	-0.218	-0.218	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.857	-0.916	28.259	-0.148	-0.148	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.027	0.002	26.371	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.036	0.014	25.206	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.009	-0.008	26.000	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.764	0.883	28.693	0.159	0.159	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.021	0.011	22.572	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.007	0.005	26.473	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.024	-0.027	27.640	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.031	-0.014	27.731	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.016	-0.006	24.481	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.016	-0.008	27.898	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.008	0.006	31.397	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.021	-0.016	28.014	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.809	-0.888	29.135	-0.112	-0.112	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.803	-0.909	31.575	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.058	-0.035	33.077	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.039	-0.025	28.550	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.013	0.009	33.157	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.058	0.036	35.871	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.776	-0.878	34.482	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.049	-0.023	36.619	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.008	0.000	32.542	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.868	-0.924	27.829	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.046	0.029	31.213	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.136	-0.103	26.180	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.011	0.005	29.363	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.769	0.874	31.919	0.082	0.082	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.707	-0.847	35.522	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.875	0.924	37.725	0.023	0.023	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.004	-0.007	38.526	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.042	0.035	39.762	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.808	-0.912	37.501	-0.076	-0.076	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.076	-0.034	40.871	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.057	-0.062	43.170	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.759	-0.849	40.844	-0.068	-0.068	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.020	-0.011	44.568	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.824	0.914	39.551	0.086	0.086	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.800	0.889	41.884	0.085	0.085	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.031	0.016	38.344	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.002	-0.004	36.770	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.015	-0.008	36.830	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.039	0.028	40.569	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.019	-0.001	41.927	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.811	0.888	42.249	0.052	0.052	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.026	-0.001	44.159	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.010	-0.003	46.240	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.932	-0.944	45.489	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.887	-0.943	45.742	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.025	0.008	49.539	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.015	-0.002	51.455	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.008	-0.017	55.226	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.844	-0.906	57.418	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.792	-0.867	51.983	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.874	0.930	51.343	0.040	0.040	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.005	-0.003	53.688	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.785	0.852	55.163	0.023	0.023	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.019	0.011	49.947	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.028	-0.014	51.171	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.020	-0.009	53.012	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.009	-0.007	49.502	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.049	-0.006	47.291	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.014	-0.004	50.337	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.041	0.007	53.150	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.041	0.014	51.001	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.872	0.926	42.379	0.052	0.052	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.936	-0.977	49.017	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.076	-0.035	51.891	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.779	0.905	47.488	0.049	0.049	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.017	-0.012	52.194	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.788	-0.870	48.545	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.031	-0.025	50.891	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.780	-0.855	52.601	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.039	0.018	46.452	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.001	0.003	47.683	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	TRP	0	-0.035	-0.021	48.341	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.017	0.008	46.966	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.005	0.005	41.604	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.884	-0.926	44.588	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.755	0.821	46.278	0.022	0.022	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.015	-0.007	42.873	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.039	-0.009	39.811	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.012	0.006	42.394	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.078	-0.037	43.193	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.936	0.949	42.805	0.028	0.028	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.055	0.030	41.914	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.036	0.039	37.351	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.024	-0.016	37.678	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	TRP	0	-0.009	-0.013	37.262	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.035	0.019	36.781	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.832	0.893	33.264	0.030	0.030	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.042	-0.016	32.563	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.824	-0.909	33.426	-0.091	-0.091	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.015	0.009	30.171	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.877	0.920	27.049	0.059	0.059	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.763	0.868	29.479	0.089	0.089	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.011	0.000	30.825	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.018	-0.025	23.940	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.007	-0.001	26.221	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.790	-0.878	27.752	-0.128	-0.128	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.013	0.005	26.562	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.005	-0.012	21.023	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.033	-0.011	24.037	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.042	-0.018	26.579	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.017	-0.002	21.521	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.804	-0.850	19.782	-0.313	-0.313	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.019	-0.003	21.135	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.013	-0.003	21.986	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.016	-0.008	17.252	-0.046	-0.046	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.036	-0.019	16.840	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.880	-0.927	17.564	-0.394	-0.394	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.032	0.016	14.043	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.017	0.013	12.557	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.015	0.018	9.014	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.805	0.879	9.311	0.411	0.411	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.735	-0.860	2.510	-13.416	-8.402	2.347	-3.703	-3.659	-0.046
314	A	314	ALA	0	-0.007	0.004	6.906	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.001	0.001	8.545	0.291	0.291	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.911	-0.958	9.188	-0.518	-0.518	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.056	-0.039	5.474	0.478	0.478	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.022	-0.007	10.795	0.158	0.158	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.810	0.858	13.893	0.481	0.481	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.021	0.019	14.243	0.069	0.069	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.045	-0.028	13.271	0.065	0.065	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.022	0.000	16.594	0.042	0.042	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.033	0.027	18.862	0.034	0.034	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.023	-0.007	18.492	0.032	0.032	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.014	-0.002	20.420	0.018	0.018	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.026	-0.010	23.040	0.016	0.016	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.769	-0.877	22.129	-0.087	-0.087	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.671	0.836	22.241	0.155	0.155	0.000	0.000	0.000	0.000

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