FMO DATABASE

FMODB ID: 3JVNL

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	OptH
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	-5051614.836312
FMO2-HF: Nuclear repulsion	4926242.011887
FMO2-HF: Total energy	-125372.824425
FMO2-MP2: Total energy	-125745.52453

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.
-9.983	-2.515	3.192	-4.863	-5.798	-0.054

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 : -0.032 / q_NPA : -0.023

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	-0.002	0.004	2.721	-1.293	1.557	0.573	-1.549	-1.874	-0.008
4	A	4	ALA	0	0.090	0.058	4.718	0.166	0.304	-0.001	-0.009	-0.128	0.000
5	A	5	PRO	0	0.056	0.009	6.789	-0.273	-0.273	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.905	-0.957	10.377	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	0.010	8.152	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.007	0.000	8.365	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.923	0.967	11.245	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.027	0.003	13.735	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.032	0.018	12.785	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.034	-0.023	14.742	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.011	-0.004	16.907	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.940	-0.977	16.896	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.799	0.873	14.528	0.540	0.540	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.009	0.006	20.230	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.036	-0.025	22.641	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.015	-0.006	23.064	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.834	0.904	23.230	0.244	0.244	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.019	0.004	26.226	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.927	-0.960	28.273	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.039	0.006	29.985	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.010	-0.012	33.721	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.880	-0.927	36.424	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.008	-0.025	36.596	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.007	0.014	36.764	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.006	-0.002	36.611	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.921	0.971	30.715	0.053	0.053	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.974	-0.984	32.769	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.035	-0.034	33.739	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.001	0.010	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.051	0.017	28.088	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.807	-0.875	29.099	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.023	-0.054	29.566	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.056	0.031	25.142	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.854	0.928	25.130	0.059	0.059	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.701	0.852	26.970	0.051	0.051	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.004	0.016	23.357	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.015	-0.010	22.470	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.894	0.930	19.051	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	41	MET	0	0.029	0.032	17.844	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.004	0.009	17.694	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.958	0.987	18.149	0.109	0.109	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.061	0.038	17.955	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.031	-0.038	13.086	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.018	-0.006	13.919	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.014	0.000	15.725	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.002	0.007	10.629	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.019	-0.049	7.413	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.018	0.015	11.788	-0.074	-0.074	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.018	0.015	13.404	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.027	-0.009	7.249	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.017	-0.003	10.034	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.016	0.008	11.435	0.168	0.168	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.021	0.001	11.202	0.090	0.090	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.020	0.009	12.263	0.035	0.035	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.025	-0.010	11.172	-0.240	-0.240	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.072	0.026	7.327	0.087	0.087	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.802	-0.881	10.449	-0.517	-0.517	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.054	0.032	13.420	0.109	0.109	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.050	0.009	13.857	0.089	0.089	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.036	-0.021	11.536	0.108	0.108	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.860	-0.921	15.128	-0.340	-0.340	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.028	0.015	18.142	0.062	0.062	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.007	-0.006	16.596	0.056	0.056	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.036	-0.025	18.216	0.063	0.063	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.017	0.019	20.267	0.043	0.043	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.009	-0.008	21.278	0.031	0.031	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.833	-0.937	19.791	-0.173	-0.173	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.017	0.019	22.934	0.028	0.028	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.012	-0.016	25.757	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.033	0.042	25.081	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.037	-0.050	24.976	0.031	0.031	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.035	0.018	28.547	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.002	0.007	30.616	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.014	-0.006	28.852	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.049	-0.010	32.583	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.029	-0.022	34.811	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.857	-0.925	34.296	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.720	-0.809	35.179	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.104	-0.051	37.970	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.928	-0.979	39.509	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.831	-0.901	37.967	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.051	-0.015	41.407	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.092	-0.075	38.226	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-1.007	-1.020	40.251	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.925	-0.971	35.931	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.804	0.879	30.922	0.052	0.052	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.868	0.938	25.746	0.039	0.039	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.010	-0.002	31.257	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.913	0.976	32.995	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.092	0.046	35.558	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.034	0.021	36.479	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.042	0.014	34.886	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.014	-0.013	37.524	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.918	0.958	40.428	0.032	0.032	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.072	-0.013	36.717	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.878	0.943	37.746	0.041	0.041	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.013	0.005	42.375	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.091	0.051	42.996	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.019	-0.001	42.775	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.021	-0.011	41.659	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.016	0.019	38.699	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.042	0.018	38.217	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.006	-0.005	39.137	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.008	0.000	35.774	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.057	0.017	34.553	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.870	-0.940	34.599	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.050	-0.024	35.483	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.022	-0.008	30.067	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.055	0.029	30.637	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.023	-0.019	31.774	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.896	-0.952	29.045	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.092	-0.020	26.686	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.038	-0.042	27.532	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.030	0.032	29.438	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.024	-0.012	21.966	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.014	-0.009	24.266	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.004	-0.005	26.016	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.849	-0.917	25.400	-0.228	-0.228	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.002	-0.002	22.319	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.027	0.002	22.654	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.043	-0.017	25.152	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.816	0.887	20.768	0.368	0.368	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.016	0.004	21.865	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.069	-0.017	16.497	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.061	-0.033	19.208	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.058	0.029	21.495	0.033	0.033	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.061	0.015	24.778	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.878	-0.952	25.787	-0.257	-0.257	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.000	0.009	22.093	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.010	0.002	25.209	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.041	-0.013	28.286	0.018	0.018	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.759	-0.839	24.907	-0.229	-0.229	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.035	0.002	23.135	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.021	0.002	28.532	0.025	0.025	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.856	-0.902	30.297	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.015	-0.011	26.785	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.007	0.015	30.215	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.933	0.978	32.726	0.130	0.130	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.753	0.841	32.438	0.160	0.160	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.019	0.000	31.528	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.014	0.011	33.991	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.036	-0.016	37.115	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.047	-0.006	36.914	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.045	0.034	36.950	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.015	0.003	38.635	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.079	-0.050	40.314	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.882	-0.944	39.263	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.008	0.009	41.564	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.045	-0.027	43.787	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.085	-0.053	44.532	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.016	-0.020	44.628	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.032	-0.018	46.828	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.026	0.014	49.704	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.027	-0.017	51.695	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.056	-0.032	53.064	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.066	0.028	48.637	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.827	-0.884	47.566	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.019	-0.005	46.781	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.838	0.910	46.193	0.048	0.048	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.062	0.020	41.605	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.944	-0.978	41.248	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.814	-0.879	41.472	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.019	-0.003	36.341	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.008	-0.021	35.799	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.956	0.994	36.696	0.068	0.068	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.022	0.019	37.757	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.055	0.027	33.237	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.011	-0.008	32.960	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.128	-0.076	32.695	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.897	0.950	33.586	0.072	0.072	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.024	0.011	30.440	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.037	0.001	28.924	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.008	-0.052	27.673	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.019	-0.027	26.190	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.036	-0.016	24.446	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.007	-0.003	22.796	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.051	0.007	22.886	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.028	0.018	23.701	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.003	0.014	19.132	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.006	0.014	18.644	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.878	0.910	20.015	0.205	0.205	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.006	0.002	20.232	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.010	0.014	16.934	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.021	-0.017	17.358	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.021	-0.011	19.455	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.038	-0.014	16.911	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.053	-0.012	16.162	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.007	0.007	17.862	0.021	0.021	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.913	0.962	19.497	0.371	0.371	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.014	-0.006	21.980	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.023	-0.014	23.177	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.008	0.010	22.763	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.069	0.020	25.818	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.034	0.015	25.611	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.052	-0.065	19.020	0.017	0.017	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.821	-0.910	24.962	-0.154	-0.154	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.959	-0.972	28.212	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.045	0.004	26.221	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.038	0.008	24.990	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.003	-0.010	25.849	0.010	0.010	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.885	0.966	28.582	0.117	0.117	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.013	0.011	22.344	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.006	0.000	26.326	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.012	-0.021	27.465	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.033	-0.008	27.652	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.028	-0.017	24.339	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.015	-0.021	27.807	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.005	0.010	31.163	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.023	-0.014	27.881	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.848	-0.923	28.744	-0.052	-0.052	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.829	-0.917	31.136	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.088	-0.047	33.178	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.046	-0.033	28.494	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.034	0.006	33.101	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.046	0.025	35.554	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.845	-0.927	33.625	0.017	0.017	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.051	-0.025	36.392	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.000	0.009	32.208	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.885	-0.943	27.980	0.039	0.039	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.033	0.017	30.929	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.088	-0.064	26.610	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.034	-0.018	29.556	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.883	0.966	31.632	0.046	0.046	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.723	-0.848	35.353	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.918	0.942	37.646	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.019	-0.017	38.479	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.057	0.037	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.806	-0.902	37.691	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.079	-0.041	40.776	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.076	-0.079	43.134	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.783	-0.886	40.362	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.049	-0.010	44.336	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.852	0.922	39.461	0.052	0.052	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.863	0.934	41.461	0.056	0.056	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.047	0.026	38.479	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.031	0.003	36.678	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.003	0.000	36.848	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.024	0.017	40.546	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.009	-0.009	41.847	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.893	0.963	42.227	0.021	0.021	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.021	-0.005	44.228	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.040	-0.024	46.290	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-1.000	-1.005	45.829	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.934	-0.971	46.253	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.042	0.004	49.704	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.004	-0.005	51.537	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.022	-0.003	55.141	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.919	-0.956	57.189	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.869	-0.942	52.081	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.938	0.979	51.831	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.005	-0.011	53.543	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.848	0.919	54.854	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.018	0.009	49.816	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.026	-0.022	50.957	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.018	-0.003	52.853	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.009	-0.003	49.573	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.083	-0.040	47.135	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.009	0.007	50.430	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.062	-0.004	52.870	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.044	0.004	50.667	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.936	0.966	42.393	0.026	0.026	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.918	-0.963	49.194	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.088	-0.031	51.876	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.814	0.938	47.462	0.026	0.026	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.006	-0.006	52.421	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.762	-0.860	48.643	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.045	-0.030	51.132	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.774	-0.879	52.589	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.028	0.021	46.613	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.005	0.001	47.712	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	TRP	0	-0.029	-0.018	48.388	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.017	0.009	46.520	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.006	0.006	41.508	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.927	-0.967	44.431	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.852	0.932	46.134	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.007	-0.012	42.806	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.048	-0.019	39.452	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.004	0.012	41.923	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.071	-0.027	43.476	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.967	0.962	42.937	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.052	0.028	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.045	0.043	37.412	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.026	-0.022	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	TRP	0	0.000	-0.008	37.334	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.049	0.026	36.752	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.862	0.926	33.489	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.047	-0.025	32.630	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.865	-0.938	33.586	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.002	0.003	30.192	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.948	0.960	28.149	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.918	0.983	29.347	0.045	0.045	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.005	-0.008	30.623	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.022	-0.037	23.416	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.017	-0.009	26.075	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.930	-0.973	27.528	-0.074	-0.074	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.001	-0.002	26.287	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.013	-0.016	21.338	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.034	-0.011	24.013	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.034	-0.018	26.511	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.036	-0.014	21.456	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.879	-0.920	20.723	-0.164	-0.164	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.003	-0.010	21.459	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.029	0.016	22.295	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.007	-0.018	17.466	-0.041	-0.041	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.057	-0.023	17.056	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.960	-0.973	17.701	-0.292	-0.292	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.051	-0.015	13.877	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.005	0.006	12.289	0.020	0.020	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.013	0.018	8.679	-0.051	-0.051	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.879	0.910	9.155	0.448	0.448	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.762	-0.878	2.487	-8.939	-4.459	2.620	-3.305	-3.796	-0.046
314	A	314	ALA	0	-0.002	-0.002	6.705	0.138	0.138	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.002	-0.001	8.289	0.260	0.260	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.902	-0.942	8.872	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.056	-0.034	5.764	0.408	0.408	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.027	-0.007	10.601	0.094	0.094	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.904	0.935	13.503	0.281	0.281	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.013	0.014	13.860	0.048	0.048	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.054	-0.034	13.091	0.040	0.040	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.002	-0.009	16.398	0.020	0.020	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.051	0.043	18.466	0.017	0.017	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.030	-0.011	18.447	0.020	0.020	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.039	-0.017	20.392	0.008	0.008	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.010	0.004	22.920	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.845	-0.927	22.566	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.712	0.870	20.686	0.070	0.070	0.000	0.000	0.000	0.000

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