FMO DATABASE

FMODB ID: Z6MLN

Calculation Name: 4U3A-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3A

Chain ID: B

ChEMBL ID:

UniProt ID: P16218

Base Structure: X-ray

Registration Date: 2023-09-20

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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4897790.377047
FMO2-HF: Nuclear repulsion	4774062.024534
FMO2-HF: Total energy	-123728.352513
FMO2-MP2: Total energy	-124089.303019

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(B:73:PRO)

Summations of interaction energy for fragment #1(B:73:PRO)

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.
-10.778	-3.458	2.505	-3.463	-6.361	-0.025

Interaction energy analysis for fragmet #1(B:73:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.012

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	75	ALA	0	0.040	0.022	3.861	-1.895	-0.509	-0.019	-0.642	-0.726	0.003
4	B	76	VAL	0	-0.051	-0.032	6.762	0.405	0.405	0.000	0.000	0.000	0.000
5	B	77	ASP	-1	-0.796	-0.897	9.492	-0.261	-0.261	0.000	0.000	0.000	0.000
6	B	78	PRO	0	0.029	0.009	12.543	0.028	0.028	0.000	0.000	0.000	0.000
7	B	79	PHE	0	0.022	0.008	13.757	0.020	0.020	0.000	0.000	0.000	0.000
8	B	80	GLU	-1	-0.946	-0.966	12.967	0.142	0.142	0.000	0.000	0.000	0.000
9	B	81	MET	0	-0.038	-0.010	8.811	0.068	0.068	0.000	0.000	0.000	0.000
10	B	82	VAL	0	0.053	0.011	13.045	0.020	0.020	0.000	0.000	0.000	0.000
11	B	83	ARG	1	0.939	0.966	16.604	-0.047	-0.047	0.000	0.000	0.000	0.000
12	B	84	LYS	1	0.801	0.913	9.192	-0.340	-0.340	0.000	0.000	0.000	0.000
13	B	85	MET	0	-0.043	-0.015	14.402	0.002	0.002	0.000	0.000	0.000	0.000
14	B	86	GLY	0	0.031	0.035	16.536	0.004	0.004	0.000	0.000	0.000	0.000
15	B	87	MET	0	0.033	0.039	20.251	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	88	GLY	0	0.006	-0.014	20.486	0.019	0.019	0.000	0.000	0.000	0.000
17	B	89	THR	0	-0.010	0.012	21.087	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	90	ASN	0	0.003	-0.006	21.116	-0.029	-0.029	0.000	0.000	0.000	0.000
19	B	91	LEU	0	-0.038	-0.012	20.345	0.014	0.014	0.000	0.000	0.000	0.000
20	B	92	GLY	0	0.055	0.041	23.066	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	93	ASN	0	-0.034	-0.033	25.667	0.005	0.005	0.000	0.000	0.000	0.000
22	B	94	THR	0	-0.048	-0.029	23.871	0.011	0.011	0.000	0.000	0.000	0.000
23	B	95	LEU	0	0.011	-0.024	19.559	0.002	0.002	0.000	0.000	0.000	0.000
24	B	96	GLU	-1	-0.696	-0.838	23.340	-0.128	-0.128	0.000	0.000	0.000	0.000
25	B	97	ALA	0	0.013	0.034	24.704	0.005	0.005	0.000	0.000	0.000	0.000
26	B	98	PRO	0	-0.025	-0.011	26.907	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	99	TYR	0	0.008	-0.011	27.221	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	100	GLU	-1	-0.709	-0.807	23.494	-0.086	-0.086	0.000	0.000	0.000	0.000
29	B	101	GLY	0	-0.002	0.011	26.567	0.007	0.007	0.000	0.000	0.000	0.000
30	B	102	SER	0	-0.127	-0.079	29.506	0.005	0.005	0.000	0.000	0.000	0.000
31	B	103	TRP	0	-0.026	-0.012	29.001	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	104	SER	0	0.033	0.002	29.566	0.006	0.006	0.000	0.000	0.000	0.000
33	B	105	LYS	1	0.793	0.883	29.492	0.013	0.013	0.000	0.000	0.000	0.000
34	B	106	SER	0	0.049	0.008	26.319	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	107	ALA	0	-0.001	0.021	21.962	0.010	0.010	0.000	0.000	0.000	0.000
36	B	108	MET	0	-0.016	0.010	24.065	0.000	0.000	0.000	0.000	0.000	0.000
37	B	109	GLU	-1	-0.803	-0.894	20.405	0.058	0.058	0.000	0.000	0.000	0.000
38	B	110	TYR	0	-0.035	-0.039	22.643	0.006	0.006	0.000	0.000	0.000	0.000
39	B	111	TYR	0	-0.011	-0.008	23.510	0.007	0.007	0.000	0.000	0.000	0.000
40	B	112	PHE	0	0.064	0.023	17.988	0.003	0.003	0.000	0.000	0.000	0.000
41	B	113	ASP	-1	-0.848	-0.901	21.526	0.100	0.100	0.000	0.000	0.000	0.000
42	B	114	ASP	-1	-0.748	-0.817	23.537	0.037	0.037	0.000	0.000	0.000	0.000
43	B	115	PHE	0	0.014	-0.010	21.363	0.002	0.002	0.000	0.000	0.000	0.000
44	B	116	LYS	1	0.865	0.931	17.959	-0.194	-0.194	0.000	0.000	0.000	0.000
45	B	117	ALA	0	-0.057	-0.031	22.481	0.007	0.007	0.000	0.000	0.000	0.000
46	B	118	ALA	0	-0.008	0.000	25.834	0.000	0.000	0.000	0.000	0.000	0.000
47	B	119	GLY	0	0.013	0.019	24.102	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	120	TYR	0	0.002	0.014	21.265	0.006	0.006	0.000	0.000	0.000	0.000
49	B	121	LYS	1	0.835	0.905	17.917	-0.074	-0.074	0.000	0.000	0.000	0.000
50	B	122	ASN	0	-0.070	-0.030	16.370	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	123	VAL	0	0.008	0.003	16.497	0.010	0.010	0.000	0.000	0.000	0.000
52	B	124	ARG	1	0.719	0.812	16.676	0.134	0.134	0.000	0.000	0.000	0.000
53	B	125	ILE	0	-0.040	-0.035	15.108	0.028	0.028	0.000	0.000	0.000	0.000
54	B	126	PRO	0	0.015	0.021	18.000	-0.035	-0.035	0.000	0.000	0.000	0.000
55	B	127	VAL	0	-0.038	-0.036	17.620	0.014	0.014	0.000	0.000	0.000	0.000
56	B	128	ARG	1	0.843	0.955	20.684	0.118	0.118	0.000	0.000	0.000	0.000
57	B	129	TRP	0	-0.005	-0.052	15.926	0.004	0.004	0.000	0.000	0.000	0.000
58	B	130	ASP	-1	-0.775	-0.841	22.257	-0.136	-0.136	0.000	0.000	0.000	0.000
59	B	131	ASN	0	-0.104	-0.053	25.875	0.001	0.001	0.000	0.000	0.000	0.000
60	B	132	HIS	1	0.795	0.908	22.891	0.163	0.163	0.000	0.000	0.000	0.000
61	B	133	THR	0	0.065	0.018	22.380	-0.025	-0.025	0.000	0.000	0.000	0.000
62	B	134	MET	0	-0.062	0.001	24.297	0.011	0.011	0.000	0.000	0.000	0.000
63	B	135	ARG	1	0.873	0.913	26.550	0.118	0.118	0.000	0.000	0.000	0.000
64	B	136	THR	0	0.010	0.013	28.624	0.006	0.006	0.000	0.000	0.000	0.000
65	B	137	TYR	0	0.050	0.045	24.994	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	138	PRO	0	-0.079	-0.047	22.925	0.014	0.014	0.000	0.000	0.000	0.000
67	B	139	TYR	0	-0.022	-0.053	22.749	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	140	THR	0	0.015	0.009	21.287	-0.021	-0.021	0.000	0.000	0.000	0.000
69	B	141	ILE	0	-0.011	0.007	17.208	0.019	0.019	0.000	0.000	0.000	0.000
70	B	142	ASP	-1	-0.887	-0.950	20.839	-0.150	-0.150	0.000	0.000	0.000	0.000
71	B	143	LYS	1	0.817	0.890	17.916	0.163	0.163	0.000	0.000	0.000	0.000
72	B	144	ALA	0	0.035	0.012	18.944	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	145	PHE	0	0.032	0.020	20.085	0.010	0.010	0.000	0.000	0.000	0.000
74	B	146	LEU	0	0.034	0.016	14.629	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	147	ASP	-1	-0.815	-0.892	15.601	-0.208	-0.208	0.000	0.000	0.000	0.000
76	B	148	ARG	1	0.725	0.835	16.879	0.094	0.094	0.000	0.000	0.000	0.000
77	B	149	VAL	0	0.050	0.017	14.691	0.015	0.015	0.000	0.000	0.000	0.000
78	B	150	GLU	-1	-0.801	-0.881	10.633	-0.429	-0.429	0.000	0.000	0.000	0.000
79	B	151	GLN	0	-0.009	0.009	13.514	0.015	0.015	0.000	0.000	0.000	0.000
80	B	152	VAL	0	-0.013	-0.009	16.183	0.032	0.032	0.000	0.000	0.000	0.000
81	B	153	VAL	0	0.015	0.012	10.459	0.021	0.021	0.000	0.000	0.000	0.000
82	B	154	ASP	-1	-0.799	-0.890	10.573	-0.117	-0.117	0.000	0.000	0.000	0.000
83	B	155	TRP	0	-0.034	-0.004	13.004	0.065	0.065	0.000	0.000	0.000	0.000
84	B	156	SER	0	0.054	0.038	14.251	0.028	0.028	0.000	0.000	0.000	0.000
85	B	157	LEU	0	-0.020	-0.016	8.281	0.042	0.042	0.000	0.000	0.000	0.000
86	B	158	SER	0	-0.089	-0.060	12.001	0.108	0.108	0.000	0.000	0.000	0.000
87	B	159	ARG	1	0.705	0.820	13.850	-0.044	-0.044	0.000	0.000	0.000	0.000
88	B	160	GLY	0	-0.003	0.003	12.948	0.006	0.006	0.000	0.000	0.000	0.000
89	B	161	PHE	0	-0.058	-0.009	13.784	0.011	0.011	0.000	0.000	0.000	0.000
90	B	162	VAL	0	-0.008	0.006	11.359	0.020	0.020	0.000	0.000	0.000	0.000
91	B	163	THR	0	-0.013	-0.016	11.583	0.023	0.023	0.000	0.000	0.000	0.000
92	B	164	ILE	0	0.020	0.012	11.830	-0.083	-0.083	0.000	0.000	0.000	0.000
93	B	165	ILE	0	0.012	0.023	11.040	0.039	0.039	0.000	0.000	0.000	0.000
94	B	166	ASN	0	-0.005	-0.019	14.320	-0.039	-0.039	0.000	0.000	0.000	0.000
95	B	167	SER	0	-0.035	-0.010	16.883	0.000	0.000	0.000	0.000	0.000	0.000
96	B	168	HIS	0	0.015	-0.033	19.971	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	169	HIS	0	0.043	0.018	23.163	0.008	0.008	0.000	0.000	0.000	0.000
98	B	170	ASP	-1	-0.724	-0.840	22.694	-0.197	-0.197	0.000	0.000	0.000	0.000
99	B	171	ASP	-1	-0.870	-0.954	25.855	-0.135	-0.135	0.000	0.000	0.000	0.000
100	B	172	TRP	0	-0.015	-0.008	23.971	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	173	ILE	0	-0.055	-0.029	23.775	0.003	0.003	0.000	0.000	0.000	0.000
102	B	174	LYS	1	0.818	0.883	26.454	0.151	0.151	0.000	0.000	0.000	0.000
103	B	175	GLU	-1	-0.974	-0.967	30.134	-0.102	-0.102	0.000	0.000	0.000	0.000
104	B	176	ASP	-1	-0.876	-0.947	31.837	-0.117	-0.117	0.000	0.000	0.000	0.000
105	B	177	TYR	0	0.017	-0.011	24.926	-0.010	-0.010	0.000	0.000	0.000	0.000
106	B	178	ASN	0	-0.014	-0.022	28.780	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	179	GLY	0	-0.014	0.005	30.542	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	180	ASN	0	-0.073	-0.050	27.811	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	181	ILE	0	-0.010	0.012	22.678	-0.015	-0.015	0.000	0.000	0.000	0.000
110	B	182	GLU	-1	-0.805	-0.894	23.604	-0.205	-0.205	0.000	0.000	0.000	0.000
111	B	183	ARG	1	0.777	0.879	23.029	0.151	0.151	0.000	0.000	0.000	0.000
112	B	184	PHE	0	0.027	0.006	19.990	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	185	GLU	-1	-0.777	-0.878	19.311	-0.295	-0.295	0.000	0.000	0.000	0.000
114	B	186	LYS	1	0.814	0.887	18.172	0.267	0.267	0.000	0.000	0.000	0.000
115	B	187	ILE	0	-0.012	0.016	18.179	-0.023	-0.023	0.000	0.000	0.000	0.000
116	B	188	TRP	0	0.027	0.008	12.556	-0.070	-0.070	0.000	0.000	0.000	0.000
117	B	189	GLU	-1	-0.873	-0.915	13.857	-0.450	-0.450	0.000	0.000	0.000	0.000
118	B	190	GLN	0	-0.046	-0.039	13.130	-0.056	-0.056	0.000	0.000	0.000	0.000
119	B	191	ILE	0	0.018	0.021	11.770	-0.044	-0.044	0.000	0.000	0.000	0.000
120	B	192	ALA	0	-0.003	0.002	9.690	-0.114	-0.114	0.000	0.000	0.000	0.000
121	B	193	GLU	-1	-0.836	-0.907	8.348	-0.988	-0.988	0.000	0.000	0.000	0.000
122	B	194	ARG	1	0.748	0.844	8.992	0.289	0.289	0.000	0.000	0.000	0.000
123	B	195	PHE	0	0.021	-0.001	7.549	-0.045	-0.045	0.000	0.000	0.000	0.000
124	B	196	LYS	1	0.780	0.894	4.500	0.395	0.581	-0.001	-0.034	-0.151	0.000
125	B	197	ASN	0	-0.014	-0.019	2.601	-3.806	-2.404	1.905	-1.159	-2.149	-0.013
126	B	198	LYS	1	0.779	0.889	3.304	-0.156	0.873	0.128	-0.372	-0.784	-0.004
127	B	199	SER	0	0.033	0.011	2.720	-3.874	-1.842	0.469	-0.945	-1.556	-0.011
128	B	200	GLU	-1	-0.847	-0.938	3.928	0.069	0.436	0.003	-0.085	-0.285	0.000
129	B	201	ASN	0	-0.008	-0.010	4.923	-0.097	-0.055	-0.001	-0.005	-0.035	0.000
130	B	202	LEU	0	-0.021	0.015	6.961	0.005	0.005	0.000	0.000	0.000	0.000
131	B	203	LEU	0	0.030	0.013	7.241	-0.255	-0.255	0.000	0.000	0.000	0.000
132	B	204	PHE	0	-0.007	-0.012	7.938	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	205	GLU	-1	-0.742	-0.837	11.752	-0.208	-0.208	0.000	0.000	0.000	0.000
134	B	206	ILE	0	0.013	-0.003	15.403	0.010	0.010	0.000	0.000	0.000	0.000
135	B	207	MET	0	-0.020	-0.020	16.989	0.010	0.010	0.000	0.000	0.000	0.000
136	B	208	ASN	0	0.017	0.023	20.394	0.002	0.002	0.000	0.000	0.000	0.000
137	B	209	GLU	-1	-0.896	-0.936	22.421	-0.115	-0.115	0.000	0.000	0.000	0.000
138	B	210	PRO	0	-0.001	0.009	22.836	0.003	0.003	0.000	0.000	0.000	0.000
139	B	211	PHE	0	0.039	0.000	25.097	0.002	0.002	0.000	0.000	0.000	0.000
140	B	212	GLY	0	0.073	0.036	28.633	0.001	0.001	0.000	0.000	0.000	0.000
141	B	213	ASN	0	-0.070	-0.028	31.632	0.000	0.000	0.000	0.000	0.000	0.000
142	B	214	ILE	0	-0.002	0.002	27.061	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	215	THR	0	0.022	0.017	31.285	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	216	ASP	-1	-0.847	-0.936	29.209	-0.126	-0.126	0.000	0.000	0.000	0.000
145	B	217	GLU	-1	-0.978	-0.986	28.099	-0.134	-0.134	0.000	0.000	0.000	0.000
146	B	218	GLN	0	0.027	0.009	27.726	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	219	ILE	0	0.025	0.022	24.407	-0.018	-0.018	0.000	0.000	0.000	0.000
148	B	220	ASP	-1	-0.795	-0.870	23.574	-0.209	-0.209	0.000	0.000	0.000	0.000
149	B	221	ASP	-1	-0.800	-0.854	23.030	-0.228	-0.228	0.000	0.000	0.000	0.000
150	B	222	MET	0	0.011	0.014	21.005	-0.023	-0.023	0.000	0.000	0.000	0.000
151	B	223	ASN	0	-0.024	-0.040	19.149	-0.049	-0.049	0.000	0.000	0.000	0.000
152	B	224	SER	0	-0.021	-0.014	18.093	-0.039	-0.039	0.000	0.000	0.000	0.000
153	B	225	ARG	1	0.697	0.806	18.343	0.193	0.193	0.000	0.000	0.000	0.000
154	B	226	ILE	0	0.017	0.015	15.610	-0.037	-0.037	0.000	0.000	0.000	0.000
155	B	227	LEU	0	0.026	0.029	12.484	-0.070	-0.070	0.000	0.000	0.000	0.000
156	B	228	LYS	1	0.939	0.966	13.275	0.236	0.236	0.000	0.000	0.000	0.000
157	B	229	ILE	0	-0.043	-0.025	14.326	-0.048	-0.048	0.000	0.000	0.000	0.000
158	B	230	ILE	0	0.021	0.014	9.341	-0.084	-0.084	0.000	0.000	0.000	0.000
159	B	231	ARG	1	0.749	0.828	8.395	0.652	0.652	0.000	0.000	0.000	0.000
160	B	232	LYS	1	0.861	0.942	9.735	0.447	0.447	0.000	0.000	0.000	0.000
161	B	233	THR	0	-0.024	-0.010	7.447	0.004	0.004	0.000	0.000	0.000	0.000
162	B	234	ASN	0	-0.030	-0.004	5.283	-0.759	-0.759	0.000	0.000	0.000	0.000
163	B	235	PRO	0	0.013	0.009	4.825	0.187	0.187	0.000	0.000	0.000	0.000
164	B	236	THR	0	-0.005	-0.014	3.713	0.018	0.237	0.002	-0.048	-0.172	0.000
165	B	237	ARG	1	0.759	0.882	3.270	2.283	2.940	0.019	-0.173	-0.503	0.000
166	B	238	ILE	0	0.012	0.014	5.495	0.165	0.165	0.000	0.000	0.000	0.000
167	B	239	VAL	0	-0.056	-0.019	9.070	-0.038	-0.038	0.000	0.000	0.000	0.000
168	B	240	ILE	0	-0.001	0.000	11.654	0.062	0.062	0.000	0.000	0.000	0.000
169	B	241	ILE	0	0.031	0.008	15.095	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	242	GLY	0	0.028	0.013	18.232	0.021	0.021	0.000	0.000	0.000	0.000
171	B	243	GLY	0	-0.005	0.000	22.012	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	244	GLY	0	-0.003	-0.017	23.094	0.009	0.009	0.000	0.000	0.000	0.000
173	B	245	TYR	0	-0.034	-0.003	26.373	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	246	TRP	0	-0.009	-0.003	29.085	0.006	0.006	0.000	0.000	0.000	0.000
175	B	247	ASN	0	0.026	-0.005	32.279	0.003	0.003	0.000	0.000	0.000	0.000
176	B	248	SER	0	0.017	0.001	35.603	0.001	0.001	0.000	0.000	0.000	0.000
177	B	249	TYR	0	-0.048	-0.013	38.758	0.005	0.005	0.000	0.000	0.000	0.000
178	B	250	ASN	0	-0.041	-0.010	36.082	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	251	THR	0	0.009	-0.015	31.291	0.001	0.001	0.000	0.000	0.000	0.000
180	B	252	LEU	0	-0.036	0.018	29.037	0.002	0.002	0.000	0.000	0.000	0.000
181	B	253	VAL	0	0.025	-0.005	27.872	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	254	ASN	0	-0.005	-0.007	23.049	0.010	0.010	0.000	0.000	0.000	0.000
183	B	255	ILE	0	0.006	0.004	26.254	0.002	0.002	0.000	0.000	0.000	0.000
184	B	256	LYS	1	0.770	0.870	24.993	0.183	0.183	0.000	0.000	0.000	0.000
185	B	257	ILE	0	0.008	0.010	20.599	-0.013	-0.013	0.000	0.000	0.000	0.000
186	B	258	PRO	0	-0.025	-0.020	18.026	0.004	0.004	0.000	0.000	0.000	0.000
187	B	259	ASP	-1	-0.937	-0.962	19.109	-0.232	-0.232	0.000	0.000	0.000	0.000
188	B	260	ASP	-1	-0.783	-0.871	12.727	-0.596	-0.596	0.000	0.000	0.000	0.000
189	B	261	PRO	0	-0.009	0.003	12.312	0.025	0.025	0.000	0.000	0.000	0.000
190	B	262	TYR	0	-0.038	-0.029	9.289	-0.041	-0.041	0.000	0.000	0.000	0.000
191	B	263	LEU	0	0.037	0.020	11.316	-0.074	-0.074	0.000	0.000	0.000	0.000
192	B	264	ILE	0	0.025	0.002	13.467	0.043	0.043	0.000	0.000	0.000	0.000
193	B	265	GLY	0	0.032	0.022	16.224	-0.017	-0.017	0.000	0.000	0.000	0.000
194	B	266	THR	0	-0.101	-0.064	19.214	0.019	0.019	0.000	0.000	0.000	0.000
195	B	267	PHE	0	-0.009	-0.001	20.904	0.001	0.001	0.000	0.000	0.000	0.000
196	B	268	HIS	0	0.043	0.013	22.474	0.006	0.006	0.000	0.000	0.000	0.000
197	B	269	TYR	0	0.007	0.005	27.132	0.005	0.005	0.000	0.000	0.000	0.000
198	B	270	TYR	0	0.034	0.000	30.344	-0.004	-0.004	0.000	0.000	0.000	0.000
199	B	271	ASP	-1	-0.834	-0.938	32.327	-0.060	-0.060	0.000	0.000	0.000	0.000
200	B	272	PRO	0	-0.037	-0.007	35.410	0.000	0.000	0.000	0.000	0.000	0.000
201	B	273	TYR	0	-0.089	-0.036	37.121	0.000	0.000	0.000	0.000	0.000	0.000
202	B	274	GLU	-1	-0.973	-0.969	37.260	-0.060	-0.060	0.000	0.000	0.000	0.000
203	B	282	THR	0	-0.079	-0.041	41.322	0.000	0.000	0.000	0.000	0.000	0.000
204	B	283	TRP	0	0.081	0.041	37.299	0.000	0.000	0.000	0.000	0.000	0.000
205	B	284	GLY	0	0.020	0.010	40.533	0.002	0.002	0.000	0.000	0.000	0.000
206	B	285	THR	0	-0.085	-0.062	41.336	0.004	0.004	0.000	0.000	0.000	0.000
207	B	286	GLN	0	-0.071	-0.057	43.041	0.001	0.001	0.000	0.000	0.000	0.000
208	B	287	GLU	-1	-0.814	-0.910	43.370	-0.017	-0.017	0.000	0.000	0.000	0.000
209	B	288	ASP	-1	-0.799	-0.877	39.585	-0.033	-0.033	0.000	0.000	0.000	0.000
210	B	289	MET	0	-0.047	-0.018	38.595	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	290	ASP	-1	-0.750	-0.855	38.279	-0.029	-0.029	0.000	0.000	0.000	0.000
212	B	291	THR	0	-0.052	-0.029	38.270	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	292	VAL	0	-0.016	-0.009	33.280	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	293	VAL	0	0.019	0.025	33.958	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	294	ARG	1	0.846	0.896	34.405	0.032	0.032	0.000	0.000	0.000	0.000
216	B	295	VAL	0	-0.008	0.007	31.659	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	296	PHE	0	-0.003	-0.011	29.616	-0.007	-0.007	0.000	0.000	0.000	0.000
218	B	297	ASP	-1	-0.782	-0.876	30.124	-0.036	-0.036	0.000	0.000	0.000	0.000
219	B	298	PHE	0	-0.067	-0.023	31.747	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	299	VAL	0	0.010	0.006	26.277	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	300	LYS	1	0.822	0.903	26.150	0.036	0.036	0.000	0.000	0.000	0.000
222	B	301	SER	0	-0.023	-0.025	27.412	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	302	TRP	0	-0.061	-0.041	21.285	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	303	SER	0	-0.040	-0.039	22.252	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	304	ASP	-1	-0.815	-0.894	23.635	-0.059	-0.059	0.000	0.000	0.000	0.000
226	B	305	ARG	1	0.837	0.914	25.862	0.092	0.092	0.000	0.000	0.000	0.000
227	B	306	ASN	0	-0.036	-0.025	23.331	0.000	0.000	0.000	0.000	0.000	0.000
228	B	307	ASN	0	-0.025	0.005	19.093	0.001	0.001	0.000	0.000	0.000	0.000
229	B	308	ILE	0	0.035	0.026	17.910	-0.019	-0.019	0.000	0.000	0.000	0.000
230	B	309	PRO	0	-0.023	0.019	16.258	0.017	0.017	0.000	0.000	0.000	0.000
231	B	310	VAL	0	0.026	0.020	19.383	-0.019	-0.019	0.000	0.000	0.000	0.000
232	B	311	TYR	0	-0.015	-0.035	17.512	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	312	PHE	0	0.032	0.017	20.477	-0.013	-0.013	0.000	0.000	0.000	0.000
234	B	313	GLY	0	0.058	0.026	20.998	0.009	0.009	0.000	0.000	0.000	0.000
235	B	314	GLU	-1	-0.783	-0.863	21.750	-0.118	-0.118	0.000	0.000	0.000	0.000
236	B	315	PHE	0	0.026	-0.004	25.239	0.004	0.004	0.000	0.000	0.000	0.000
237	B	316	ALA	0	-0.008	-0.012	27.046	0.003	0.003	0.000	0.000	0.000	0.000
238	B	317	VAL	0	0.032	0.026	29.349	0.006	0.006	0.000	0.000	0.000	0.000
239	B	318	MET	0	-0.001	0.018	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	319	ALA	0	0.041	0.018	35.084	0.002	0.002	0.000	0.000	0.000	0.000
241	B	320	TYR	0	-0.007	-0.036	33.955	0.001	0.001	0.000	0.000	0.000	0.000
242	B	321	ALA	0	-0.018	-0.004	40.679	0.001	0.001	0.000	0.000	0.000	0.000
243	B	322	ASP	-1	-0.777	-0.877	43.534	-0.011	-0.011	0.000	0.000	0.000	0.000
244	B	323	ARG	1	0.755	0.841	38.032	0.004	0.004	0.000	0.000	0.000	0.000
245	B	324	THR	0	-0.020	-0.038	41.147	0.001	0.001	0.000	0.000	0.000	0.000
246	B	325	SER	0	-0.086	-0.052	41.592	0.001	0.001	0.000	0.000	0.000	0.000
247	B	326	ARG	1	0.839	0.928	33.980	0.023	0.023	0.000	0.000	0.000	0.000
248	B	327	VAL	0	-0.003	0.001	36.954	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	328	LYS	1	0.928	0.961	36.852	0.014	0.014	0.000	0.000	0.000	0.000
250	B	329	TRP	0	0.011	0.007	34.087	0.002	0.002	0.000	0.000	0.000	0.000
251	B	330	TYR	0	0.002	-0.020	31.434	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	331	ASP	-1	-0.907	-0.930	32.321	0.002	0.002	0.000	0.000	0.000	0.000
253	B	332	PHE	0	0.023	0.013	33.376	0.000	0.000	0.000	0.000	0.000	0.000
254	B	333	ILE	0	-0.027	-0.016	30.377	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	334	SER	0	0.000	-0.022	29.030	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	335	ASP	-1	-0.924	-0.954	29.063	0.004	0.004	0.000	0.000	0.000	0.000
257	B	336	ALA	0	0.038	0.023	30.640	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	337	ALA	0	-0.015	-0.010	26.556	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	338	LEU	0	-0.034	-0.021	24.414	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	339	GLU	-1	-0.911	-0.935	26.694	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	340	ARG	1	0.692	0.815	27.632	0.028	0.028	0.000	0.000	0.000	0.000
262	B	341	GLY	0	-0.050	-0.021	23.975	-0.006	-0.006	0.000	0.000	0.000	0.000
263	B	342	PHE	0	-0.022	-0.021	22.208	-0.010	-0.010	0.000	0.000	0.000	0.000
264	B	343	ALA	0	-0.006	0.015	18.725	0.011	0.011	0.000	0.000	0.000	0.000
265	B	344	CYS	0	-0.016	-0.016	20.716	-0.015	-0.015	0.000	0.000	0.000	0.000
266	B	345	SER	0	0.019	0.016	19.782	0.001	0.001	0.000	0.000	0.000	0.000
267	B	346	VAL	0	-0.011	0.003	22.359	-0.007	-0.007	0.000	0.000	0.000	0.000
268	B	347	TRP	0	0.020	0.016	25.160	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	348	ASP	-1	-0.725	-0.867	26.891	-0.025	-0.025	0.000	0.000	0.000	0.000
270	B	349	ASN	0	0.027	0.010	27.526	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	350	GLY	0	0.012	0.003	30.040	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	351	VAL	0	-0.057	-0.026	31.036	0.003	0.003	0.000	0.000	0.000	0.000
273	B	352	PHE	0	-0.008	-0.017	34.374	0.001	0.001	0.000	0.000	0.000	0.000
274	B	353	GLY	0	0.040	0.028	37.348	0.001	0.001	0.000	0.000	0.000	0.000
275	B	354	SER	0	-0.066	-0.047	38.890	0.000	0.000	0.000	0.000	0.000	0.000
276	B	355	LEU	0	-0.041	-0.007	40.832	0.002	0.002	0.000	0.000	0.000	0.000
277	B	356	ASP	-1	-0.856	-0.937	42.978	-0.015	-0.015	0.000	0.000	0.000	0.000
278	B	357	ASN	0	-0.063	-0.067	40.129	0.000	0.000	0.000	0.000	0.000	0.000
279	B	358	ASP	-1	-0.870	-0.895	37.925	-0.027	-0.027	0.000	0.000	0.000	0.000
280	B	359	MET	0	-0.026	0.006	32.452	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	360	ALA	0	-0.005	0.019	31.596	-0.005	-0.005	0.000	0.000	0.000	0.000
282	B	361	ILE	0	-0.014	-0.009	28.880	0.004	0.004	0.000	0.000	0.000	0.000
283	B	362	TYR	0	-0.066	-0.071	27.263	0.005	0.005	0.000	0.000	0.000	0.000
284	B	363	ASN	0	0.017	0.021	30.586	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	364	ARG	1	0.863	0.926	27.036	0.057	0.057	0.000	0.000	0.000	0.000
286	B	365	ASP	-1	-0.845	-0.904	30.940	-0.016	-0.016	0.000	0.000	0.000	0.000
287	B	366	THR	0	-0.029	-0.015	34.050	0.004	0.004	0.000	0.000	0.000	0.000
288	B	367	ARG	1	0.824	0.895	27.928	-0.032	-0.032	0.000	0.000	0.000	0.000
289	B	368	THR	0	-0.054	-0.022	32.335	0.005	0.005	0.000	0.000	0.000	0.000
290	B	369	PHE	0	0.043	0.001	27.016	-0.004	-0.004	0.000	0.000	0.000	0.000
291	B	370	ASP	-1	-0.757	-0.835	32.965	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	371	THR	0	0.001	-0.016	33.651	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	372	GLU	-1	-0.850	-0.895	34.608	0.004	0.004	0.000	0.000	0.000	0.000
294	B	373	ILE	0	0.026	0.007	31.878	0.000	0.000	0.000	0.000	0.000	0.000
295	B	374	LEU	0	-0.042	-0.021	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	375	ASN	0	-0.041	-0.028	30.725	0.006	0.006	0.000	0.000	0.000	0.000
297	B	376	ALA	0	-0.014	0.014	32.628	0.002	0.002	0.000	0.000	0.000	0.000
298	B	377	LEU	0	-0.022	-0.004	27.413	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	378	PHE	0	-0.094	-0.047	24.283	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:73:PRO)