FMO DATABASE

FMODB ID: 6NJ7Z

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	OptHSide
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	-4886917.96843
FMO2-HF: Nuclear repulsion	4763190.206639
FMO2-HF: Total energy	-123727.761791
FMO2-MP2: Total energy	-124088.779304

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.
-6.851	0.018	3.504	-3.506	-6.867	-0.024

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 : 0.034 / 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	0.017	0.001	3.826	-1.428	0.448	-0.023	-0.926	-0.928	0.005
4	B	76	VAL	0	-0.028	-0.014	6.662	0.289	0.289	0.000	0.000	0.000	0.000
5	B	77	ASP	-1	-0.795	-0.899	9.257	-0.296	-0.296	0.000	0.000	0.000	0.000
6	B	78	PRO	0	0.027	0.008	12.553	0.068	0.068	0.000	0.000	0.000	0.000
7	B	79	PHE	0	0.029	0.007	13.783	0.051	0.051	0.000	0.000	0.000	0.000
8	B	80	GLU	-1	-0.972	-0.981	13.054	-0.021	-0.021	0.000	0.000	0.000	0.000
9	B	81	MET	0	-0.059	-0.023	8.561	0.091	0.091	0.000	0.000	0.000	0.000
10	B	82	VAL	0	0.050	0.011	13.254	0.047	0.047	0.000	0.000	0.000	0.000
11	B	83	ARG	1	0.965	0.984	16.703	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	84	LYS	1	0.838	0.930	9.515	-0.434	-0.434	0.000	0.000	0.000	0.000
13	B	85	MET	0	-0.040	-0.015	14.456	0.015	0.015	0.000	0.000	0.000	0.000
14	B	86	GLY	0	0.029	0.045	16.568	0.011	0.011	0.000	0.000	0.000	0.000
15	B	87	MET	0	0.029	0.032	20.235	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	88	GLY	0	0.004	-0.013	20.258	0.024	0.024	0.000	0.000	0.000	0.000
17	B	89	THR	0	-0.018	-0.003	20.719	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	90	ASN	0	-0.007	-0.006	20.572	0.001	0.001	0.000	0.000	0.000	0.000
19	B	91	LEU	0	-0.059	-0.023	20.707	0.010	0.010	0.000	0.000	0.000	0.000
20	B	92	GLY	0	0.061	0.025	22.754	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	93	ASN	0	-0.027	-0.030	25.402	0.004	0.004	0.000	0.000	0.000	0.000
22	B	94	THR	0	-0.018	-0.023	23.808	0.009	0.009	0.000	0.000	0.000	0.000
23	B	95	LEU	0	-0.002	-0.013	19.510	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	96	GLU	-1	-0.699	-0.837	23.068	0.008	0.008	0.000	0.000	0.000	0.000
25	B	97	ALA	0	0.027	0.039	24.472	-0.008	-0.008	0.000	0.000	0.000	0.000
26	B	98	PRO	0	-0.029	-0.015	26.996	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	99	TYR	0	0.013	-0.009	27.553	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	100	GLU	-1	-0.715	-0.811	23.725	0.083	0.083	0.000	0.000	0.000	0.000
29	B	101	GLY	0	0.005	0.009	26.941	0.002	0.002	0.000	0.000	0.000	0.000
30	B	102	SER	0	-0.101	-0.064	29.945	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	103	TRP	0	-0.034	-0.019	28.456	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	104	SER	0	0.011	-0.003	29.167	0.000	0.000	0.000	0.000	0.000	0.000
33	B	105	LYS	1	0.774	0.877	30.126	-0.076	-0.076	0.000	0.000	0.000	0.000
34	B	106	SER	0	0.036	0.000	26.685	0.001	0.001	0.000	0.000	0.000	0.000
35	B	107	ALA	0	0.010	0.024	22.180	0.006	0.006	0.000	0.000	0.000	0.000
36	B	108	MET	0	-0.032	-0.007	24.297	0.001	0.001	0.000	0.000	0.000	0.000
37	B	109	GLU	-1	-0.801	-0.895	20.341	0.291	0.291	0.000	0.000	0.000	0.000
38	B	110	TYR	0	-0.019	-0.030	22.810	0.012	0.012	0.000	0.000	0.000	0.000
39	B	111	TYR	0	-0.016	-0.014	23.757	-0.005	-0.005	0.000	0.000	0.000	0.000
40	B	112	PHE	0	0.067	0.022	17.948	0.000	0.000	0.000	0.000	0.000	0.000
41	B	113	ASP	-1	-0.856	-0.910	21.474	0.256	0.256	0.000	0.000	0.000	0.000
42	B	114	ASP	-1	-0.732	-0.808	23.357	0.133	0.133	0.000	0.000	0.000	0.000
43	B	115	PHE	0	0.006	-0.008	21.074	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	116	LYS	1	0.862	0.929	17.437	-0.368	-0.368	0.000	0.000	0.000	0.000
45	B	117	ALA	0	-0.070	-0.035	21.926	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	118	ALA	0	-0.014	-0.001	25.449	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	119	GLY	0	-0.013	0.006	23.592	-0.011	-0.011	0.000	0.000	0.000	0.000
48	B	120	TYR	0	-0.013	-0.004	21.108	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	121	LYS	1	0.896	0.944	17.789	-0.162	-0.162	0.000	0.000	0.000	0.000
50	B	122	ASN	0	-0.070	-0.028	16.053	0.026	0.026	0.000	0.000	0.000	0.000
51	B	123	VAL	0	0.002	0.002	16.145	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	124	ARG	1	0.714	0.807	16.006	0.036	0.036	0.000	0.000	0.000	0.000
53	B	125	ILE	0	-0.044	-0.051	15.183	0.013	0.013	0.000	0.000	0.000	0.000
54	B	126	PRO	0	0.012	0.018	17.742	-0.019	-0.019	0.000	0.000	0.000	0.000
55	B	127	VAL	0	-0.036	-0.026	17.551	0.018	0.018	0.000	0.000	0.000	0.000
56	B	128	ARG	1	0.853	0.970	20.454	0.008	0.008	0.000	0.000	0.000	0.000
57	B	129	TRP	0	-0.016	-0.055	15.916	0.011	0.011	0.000	0.000	0.000	0.000
58	B	130	ASP	-1	-0.775	-0.851	22.288	-0.048	-0.048	0.000	0.000	0.000	0.000
59	B	131	ASN	0	-0.091	-0.049	25.877	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	132	HIS	1	0.814	0.928	22.813	0.021	0.021	0.000	0.000	0.000	0.000
61	B	133	THR	0	0.038	0.017	22.415	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	134	MET	0	-0.051	-0.002	24.470	0.004	0.004	0.000	0.000	0.000	0.000
63	B	135	ARG	1	0.889	0.915	26.531	0.039	0.039	0.000	0.000	0.000	0.000
64	B	136	THR	0	0.015	0.018	28.778	0.001	0.001	0.000	0.000	0.000	0.000
65	B	137	TYR	0	0.045	0.043	24.517	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	138	PRO	0	-0.090	-0.051	22.804	0.010	0.010	0.000	0.000	0.000	0.000
67	B	139	TYR	0	-0.039	-0.055	22.620	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	140	THR	0	0.032	0.011	21.007	-0.015	-0.015	0.000	0.000	0.000	0.000
69	B	141	ILE	0	-0.017	0.004	17.273	0.013	0.013	0.000	0.000	0.000	0.000
70	B	142	ASP	-1	-0.887	-0.946	20.856	-0.017	-0.017	0.000	0.000	0.000	0.000
71	B	143	LYS	1	0.828	0.887	18.059	-0.062	-0.062	0.000	0.000	0.000	0.000
72	B	144	ALA	0	0.024	0.008	19.125	0.013	0.013	0.000	0.000	0.000	0.000
73	B	145	PHE	0	0.031	0.021	20.109	0.020	0.020	0.000	0.000	0.000	0.000
74	B	146	LEU	0	0.051	0.021	14.641	0.012	0.012	0.000	0.000	0.000	0.000
75	B	147	ASP	-1	-0.815	-0.890	15.689	0.096	0.096	0.000	0.000	0.000	0.000
76	B	148	ARG	1	0.755	0.855	16.978	-0.078	-0.078	0.000	0.000	0.000	0.000
77	B	149	VAL	0	0.038	0.012	14.646	0.025	0.025	0.000	0.000	0.000	0.000
78	B	150	GLU	-1	-0.793	-0.881	10.583	0.263	0.263	0.000	0.000	0.000	0.000
79	B	151	GLN	0	-0.015	0.007	13.646	0.048	0.048	0.000	0.000	0.000	0.000
80	B	152	VAL	0	-0.011	-0.004	16.224	0.039	0.039	0.000	0.000	0.000	0.000
81	B	153	VAL	0	0.023	0.006	10.710	0.028	0.028	0.000	0.000	0.000	0.000
82	B	154	ASP	-1	-0.808	-0.889	10.730	0.719	0.719	0.000	0.000	0.000	0.000
83	B	155	TRP	0	-0.027	0.006	13.178	0.043	0.043	0.000	0.000	0.000	0.000
84	B	156	SER	0	0.023	0.021	14.258	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	157	LEU	0	0.018	-0.003	8.364	0.038	0.038	0.000	0.000	0.000	0.000
86	B	158	SER	0	-0.061	-0.036	11.751	0.050	0.050	0.000	0.000	0.000	0.000
87	B	159	ARG	1	0.685	0.815	13.544	-0.329	-0.329	0.000	0.000	0.000	0.000
88	B	160	GLY	0	-0.008	-0.005	12.595	-0.058	-0.058	0.000	0.000	0.000	0.000
89	B	161	PHE	0	-0.058	-0.006	13.642	-0.035	-0.035	0.000	0.000	0.000	0.000
90	B	162	VAL	0	-0.013	-0.002	11.224	0.081	0.081	0.000	0.000	0.000	0.000
91	B	163	THR	0	-0.005	-0.008	11.188	-0.008	-0.008	0.000	0.000	0.000	0.000
92	B	164	ILE	0	0.011	0.011	11.276	-0.029	-0.029	0.000	0.000	0.000	0.000
93	B	165	ILE	0	0.004	0.022	11.153	0.024	0.024	0.000	0.000	0.000	0.000
94	B	166	ASN	0	0.020	-0.005	14.260	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	167	SER	0	-0.046	-0.015	16.683	0.007	0.007	0.000	0.000	0.000	0.000
96	B	168	HIS	0	0.016	-0.041	19.661	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	169	HIS	0	0.041	0.011	22.688	0.006	0.006	0.000	0.000	0.000	0.000
98	B	170	ASP	-1	-0.730	-0.838	22.471	-0.069	-0.069	0.000	0.000	0.000	0.000
99	B	171	ASP	-1	-0.875	-0.960	25.680	-0.057	-0.057	0.000	0.000	0.000	0.000
100	B	172	TRP	0	-0.021	-0.018	23.863	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	173	ILE	0	-0.046	-0.025	23.949	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	174	LYS	1	0.829	0.896	26.601	0.074	0.074	0.000	0.000	0.000	0.000
103	B	175	GLU	-1	-0.976	-0.971	30.038	-0.049	-0.049	0.000	0.000	0.000	0.000
104	B	176	ASP	-1	-0.887	-0.945	31.650	-0.076	-0.076	0.000	0.000	0.000	0.000
105	B	177	TYR	0	0.018	-0.012	25.325	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	178	ASN	0	-0.008	-0.031	28.965	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	179	GLY	0	-0.015	0.011	30.375	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	180	ASN	0	-0.059	-0.038	27.823	0.001	0.001	0.000	0.000	0.000	0.000
109	B	181	ILE	0	-0.022	-0.004	23.175	-0.007	-0.007	0.000	0.000	0.000	0.000
110	B	182	GLU	-1	-0.821	-0.900	23.533	-0.143	-0.143	0.000	0.000	0.000	0.000
111	B	183	ARG	1	0.777	0.881	22.849	0.064	0.064	0.000	0.000	0.000	0.000
112	B	184	PHE	0	0.000	-0.004	20.177	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	185	GLU	-1	-0.770	-0.875	19.227	-0.226	-0.226	0.000	0.000	0.000	0.000
114	B	186	LYS	1	0.829	0.901	17.882	0.188	0.188	0.000	0.000	0.000	0.000
115	B	187	ILE	0	-0.010	0.014	17.783	-0.012	-0.012	0.000	0.000	0.000	0.000
116	B	188	TRP	0	0.040	0.011	12.246	-0.032	-0.032	0.000	0.000	0.000	0.000
117	B	189	GLU	-1	-0.886	-0.918	13.531	-0.330	-0.330	0.000	0.000	0.000	0.000
118	B	190	GLN	0	-0.045	-0.047	12.820	-0.035	-0.035	0.000	0.000	0.000	0.000
119	B	191	ILE	0	0.006	0.017	11.734	0.004	0.004	0.000	0.000	0.000	0.000
120	B	192	ALA	0	-0.008	-0.003	9.410	-0.030	-0.030	0.000	0.000	0.000	0.000
121	B	193	GLU	-1	-0.832	-0.897	8.070	-0.690	-0.690	0.000	0.000	0.000	0.000
122	B	194	ARG	1	0.759	0.847	8.887	-0.062	-0.062	0.000	0.000	0.000	0.000
123	B	195	PHE	0	-0.002	-0.005	7.492	0.130	0.130	0.000	0.000	0.000	0.000
124	B	196	LYS	1	0.814	0.909	4.644	0.414	0.580	-0.001	-0.024	-0.140	0.000
125	B	197	ASN	0	-0.046	-0.038	2.376	-3.727	-2.709	2.750	-1.394	-2.375	-0.012
126	B	198	LYS	1	0.780	0.886	3.000	1.476	1.783	0.325	0.195	-0.827	-0.006
127	B	199	SER	0	0.044	0.027	2.886	-2.476	-0.388	0.395	-0.952	-1.531	-0.009
128	B	200	GLU	-1	-0.885	-0.956	3.369	0.201	0.821	0.025	-0.201	-0.444	-0.001
129	B	201	ASN	0	-0.009	-0.011	4.619	-0.462	-0.416	-0.001	-0.013	-0.032	0.000
130	B	202	LEU	0	-0.013	0.019	6.523	-0.111	-0.111	0.000	0.000	0.000	0.000
131	B	203	LEU	0	0.015	0.005	6.949	-0.219	-0.219	0.000	0.000	0.000	0.000
132	B	204	PHE	0	-0.007	-0.007	7.964	0.011	0.011	0.000	0.000	0.000	0.000
133	B	205	GLU	-1	-0.741	-0.831	11.290	-0.092	-0.092	0.000	0.000	0.000	0.000
134	B	206	ILE	0	0.016	0.000	15.003	0.014	0.014	0.000	0.000	0.000	0.000
135	B	207	MET	0	-0.026	-0.032	16.778	0.010	0.010	0.000	0.000	0.000	0.000
136	B	208	ASN	0	0.042	0.032	20.234	0.001	0.001	0.000	0.000	0.000	0.000
137	B	209	GLU	-1	-0.912	-0.938	22.223	-0.044	-0.044	0.000	0.000	0.000	0.000
138	B	210	PRO	0	0.011	0.013	22.994	0.001	0.001	0.000	0.000	0.000	0.000
139	B	211	PHE	0	0.008	-0.007	25.274	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	212	GLY	0	0.081	0.037	28.708	0.005	0.005	0.000	0.000	0.000	0.000
141	B	213	ASN	0	-0.082	-0.035	31.558	0.000	0.000	0.000	0.000	0.000	0.000
142	B	214	ILE	0	-0.001	0.002	27.094	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	215	THR	0	0.018	0.013	31.358	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	216	ASP	-1	-0.846	-0.939	29.678	-0.095	-0.095	0.000	0.000	0.000	0.000
145	B	217	GLU	-1	-0.990	-0.993	28.500	-0.115	-0.115	0.000	0.000	0.000	0.000
146	B	218	GLN	0	0.041	0.020	28.100	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	219	ILE	0	0.040	0.037	24.443	-0.014	-0.014	0.000	0.000	0.000	0.000
148	B	220	ASP	-1	-0.819	-0.886	23.745	-0.187	-0.187	0.000	0.000	0.000	0.000
149	B	221	ASP	-1	-0.794	-0.868	23.412	-0.190	-0.190	0.000	0.000	0.000	0.000
150	B	222	MET	0	-0.016	-0.008	21.104	-0.018	-0.018	0.000	0.000	0.000	0.000
151	B	223	ASN	0	-0.005	-0.021	19.322	-0.032	-0.032	0.000	0.000	0.000	0.000
152	B	224	SER	0	-0.029	-0.010	18.396	-0.041	-0.041	0.000	0.000	0.000	0.000
153	B	225	ARG	1	0.716	0.824	18.514	0.142	0.142	0.000	0.000	0.000	0.000
154	B	226	ILE	0	0.013	0.012	15.762	-0.028	-0.028	0.000	0.000	0.000	0.000
155	B	227	LEU	0	0.020	0.022	12.871	-0.056	-0.056	0.000	0.000	0.000	0.000
156	B	228	LYS	1	0.945	0.968	13.468	0.233	0.233	0.000	0.000	0.000	0.000
157	B	229	ILE	0	-0.034	-0.019	13.905	-0.068	-0.068	0.000	0.000	0.000	0.000
158	B	230	ILE	0	0.009	0.012	9.511	-0.080	-0.080	0.000	0.000	0.000	0.000
159	B	231	ARG	1	0.743	0.839	8.633	0.609	0.609	0.000	0.000	0.000	0.000
160	B	232	LYS	1	0.861	0.941	9.774	0.380	0.380	0.000	0.000	0.000	0.000
161	B	233	THR	0	-0.011	-0.005	7.530	-0.051	-0.051	0.000	0.000	0.000	0.000
162	B	234	ASN	0	-0.035	-0.015	5.101	-0.648	-0.648	0.000	0.000	0.000	0.000
163	B	235	PRO	0	0.018	0.012	4.918	0.223	0.223	0.000	0.000	0.000	0.000
164	B	236	THR	0	-0.001	-0.016	4.194	0.028	0.148	-0.001	-0.020	-0.098	0.000
165	B	237	ARG	1	0.770	0.886	3.051	0.775	1.403	0.035	-0.171	-0.492	-0.001
166	B	238	ILE	0	0.024	0.014	5.956	0.108	0.108	0.000	0.000	0.000	0.000
167	B	239	VAL	0	-0.043	-0.013	9.269	0.035	0.035	0.000	0.000	0.000	0.000
168	B	240	ILE	0	-0.015	-0.010	11.859	0.032	0.032	0.000	0.000	0.000	0.000
169	B	241	ILE	0	0.028	0.004	15.122	0.000	0.000	0.000	0.000	0.000	0.000
170	B	242	GLY	0	0.029	0.018	18.359	0.018	0.018	0.000	0.000	0.000	0.000
171	B	243	GLY	0	-0.010	-0.014	22.002	-0.010	-0.010	0.000	0.000	0.000	0.000
172	B	244	GLY	0	0.006	-0.011	23.536	0.001	0.001	0.000	0.000	0.000	0.000
173	B	245	TYR	0	-0.028	-0.002	26.517	0.000	0.000	0.000	0.000	0.000	0.000
174	B	246	TRP	0	-0.010	-0.002	29.183	0.000	0.000	0.000	0.000	0.000	0.000
175	B	247	ASN	0	0.032	0.012	32.282	0.004	0.004	0.000	0.000	0.000	0.000
176	B	248	SER	0	0.026	0.004	35.502	0.000	0.000	0.000	0.000	0.000	0.000
177	B	249	TYR	0	-0.042	-0.011	38.859	0.001	0.001	0.000	0.000	0.000	0.000
178	B	250	ASN	0	-0.039	-0.013	36.180	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	251	THR	0	0.016	-0.008	31.302	0.002	0.002	0.000	0.000	0.000	0.000
180	B	252	LEU	0	-0.026	0.018	29.437	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	253	VAL	0	0.015	-0.014	28.190	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	254	ASN	0	0.004	-0.002	23.491	0.003	0.003	0.000	0.000	0.000	0.000
183	B	255	ILE	0	-0.011	-0.002	26.694	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	256	LYS	1	0.783	0.873	25.473	0.164	0.164	0.000	0.000	0.000	0.000
185	B	257	ILE	0	0.008	0.012	20.579	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	258	PRO	0	-0.025	-0.016	18.218	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	259	ASP	-1	-0.938	-0.965	19.135	-0.289	-0.289	0.000	0.000	0.000	0.000
188	B	260	ASP	-1	-0.772	-0.867	12.861	-0.626	-0.626	0.000	0.000	0.000	0.000
189	B	261	PRO	0	-0.002	0.006	12.171	0.033	0.033	0.000	0.000	0.000	0.000
190	B	262	TYR	0	-0.047	-0.032	9.601	-0.078	-0.078	0.000	0.000	0.000	0.000
191	B	263	LEU	0	0.035	0.016	11.741	-0.025	-0.025	0.000	0.000	0.000	0.000
192	B	264	ILE	0	0.017	0.003	13.292	0.032	0.032	0.000	0.000	0.000	0.000
193	B	265	GLY	0	0.024	0.028	16.128	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	266	THR	0	-0.112	-0.069	19.221	0.021	0.021	0.000	0.000	0.000	0.000
195	B	267	PHE	0	0.012	0.010	21.047	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	268	HIS	0	0.043	0.020	22.078	0.005	0.005	0.000	0.000	0.000	0.000
197	B	269	TYR	0	-0.015	-0.013	26.873	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	270	TYR	0	0.056	0.001	30.171	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	271	ASP	-1	-0.846	-0.944	32.106	-0.032	-0.032	0.000	0.000	0.000	0.000
200	B	272	PRO	0	-0.052	-0.013	35.087	0.001	0.001	0.000	0.000	0.000	0.000
201	B	273	TYR	0	-0.094	-0.034	36.789	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	274	GLU	-1	-0.960	-0.964	36.968	-0.018	-0.018	0.000	0.000	0.000	0.000
203	B	282	THR	0	-0.058	-0.033	41.505	0.000	0.000	0.000	0.000	0.000	0.000
204	B	283	TRP	0	0.076	0.037	37.312	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	284	GLY	0	-0.010	-0.007	40.205	0.003	0.003	0.000	0.000	0.000	0.000
206	B	285	THR	0	-0.090	-0.059	41.033	0.001	0.001	0.000	0.000	0.000	0.000
207	B	286	GLN	0	-0.070	-0.057	42.896	0.000	0.000	0.000	0.000	0.000	0.000
208	B	287	GLU	-1	-0.836	-0.916	43.205	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	288	ASP	-1	-0.823	-0.899	39.377	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	289	MET	0	-0.059	-0.033	38.569	0.000	0.000	0.000	0.000	0.000	0.000
211	B	290	ASP	-1	-0.776	-0.867	38.415	-0.017	-0.017	0.000	0.000	0.000	0.000
212	B	291	THR	0	-0.041	-0.015	37.711	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	292	VAL	0	-0.006	-0.007	33.005	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	293	VAL	0	0.030	0.027	33.719	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	294	ARG	1	0.860	0.911	34.407	0.017	0.017	0.000	0.000	0.000	0.000
216	B	295	VAL	0	-0.006	0.009	31.300	-0.005	-0.005	0.000	0.000	0.000	0.000
217	B	296	PHE	0	-0.012	-0.018	29.429	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	297	ASP	-1	-0.782	-0.880	30.034	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	298	PHE	0	-0.063	-0.028	31.786	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	299	VAL	0	0.012	0.010	26.163	-0.008	-0.008	0.000	0.000	0.000	0.000
221	B	300	LYS	1	0.858	0.926	26.318	0.042	0.042	0.000	0.000	0.000	0.000
222	B	301	SER	0	-0.016	-0.010	27.538	-0.006	-0.006	0.000	0.000	0.000	0.000
223	B	302	TRP	0	-0.063	-0.040	21.600	-0.007	-0.007	0.000	0.000	0.000	0.000
224	B	303	SER	0	-0.058	-0.054	22.548	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	304	ASP	-1	-0.823	-0.904	24.010	-0.077	-0.077	0.000	0.000	0.000	0.000
226	B	305	ARG	1	0.843	0.920	25.858	0.106	0.106	0.000	0.000	0.000	0.000
227	B	306	ASN	0	-0.048	-0.039	23.640	-0.009	-0.009	0.000	0.000	0.000	0.000
228	B	307	ASN	0	-0.021	0.010	19.493	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	308	ILE	0	0.012	0.014	18.124	-0.024	-0.024	0.000	0.000	0.000	0.000
230	B	309	PRO	0	-0.008	0.030	16.415	0.022	0.022	0.000	0.000	0.000	0.000
231	B	310	VAL	0	0.019	0.012	19.557	-0.012	-0.012	0.000	0.000	0.000	0.000
232	B	311	TYR	0	-0.027	-0.034	17.163	0.010	0.010	0.000	0.000	0.000	0.000
233	B	312	PHE	0	0.033	0.005	20.349	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	313	GLY	0	0.063	0.025	20.720	0.014	0.014	0.000	0.000	0.000	0.000
235	B	314	GLU	-1	-0.783	-0.862	21.431	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	315	PHE	0	0.004	-0.010	24.814	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	316	ALA	0	-0.027	-0.015	26.741	0.006	0.006	0.000	0.000	0.000	0.000
238	B	317	VAL	0	0.055	0.026	29.234	0.005	0.005	0.000	0.000	0.000	0.000
239	B	318	MET	0	-0.024	0.005	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	319	ALA	0	0.033	0.020	35.018	0.004	0.004	0.000	0.000	0.000	0.000
241	B	320	TYR	0	0.042	-0.016	33.519	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	321	ALA	0	-0.028	-0.004	40.200	0.001	0.001	0.000	0.000	0.000	0.000
243	B	322	ASP	-1	-0.789	-0.909	43.435	0.018	0.018	0.000	0.000	0.000	0.000
244	B	323	ARG	1	0.752	0.839	38.167	-0.038	-0.038	0.000	0.000	0.000	0.000
245	B	324	THR	0	-0.012	-0.024	41.078	0.002	0.002	0.000	0.000	0.000	0.000
246	B	325	SER	0	-0.059	-0.029	41.582	0.000	0.000	0.000	0.000	0.000	0.000
247	B	326	ARG	1	0.872	0.956	33.943	-0.032	-0.032	0.000	0.000	0.000	0.000
248	B	327	VAL	0	0.003	0.000	36.882	0.000	0.000	0.000	0.000	0.000	0.000
249	B	328	LYS	1	0.976	0.989	36.872	-0.013	-0.013	0.000	0.000	0.000	0.000
250	B	329	TRP	0	0.023	0.015	33.881	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	330	TYR	0	-0.007	-0.024	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	331	ASP	-1	-0.906	-0.933	32.385	0.033	0.033	0.000	0.000	0.000	0.000
253	B	332	PHE	0	0.009	0.011	33.598	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	333	ILE	0	-0.019	-0.016	30.175	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	334	SER	0	0.008	-0.024	28.844	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	335	ASP	-1	-0.905	-0.942	28.852	0.023	0.023	0.000	0.000	0.000	0.000
257	B	336	ALA	0	0.017	0.015	30.534	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	337	ALA	0	-0.017	-0.017	26.225	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	338	LEU	0	-0.019	-0.014	24.101	-0.003	-0.003	0.000	0.000	0.000	0.000
260	B	339	GLU	-1	-0.930	-0.938	26.380	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	340	ARG	1	0.702	0.825	27.502	0.010	0.010	0.000	0.000	0.000	0.000
262	B	341	GLY	0	-0.066	-0.027	23.621	-0.010	-0.010	0.000	0.000	0.000	0.000
263	B	342	PHE	0	-0.027	-0.024	21.936	-0.010	-0.010	0.000	0.000	0.000	0.000
264	B	343	ALA	0	0.013	0.024	18.642	0.013	0.013	0.000	0.000	0.000	0.000
265	B	344	CYS	0	-0.002	-0.002	20.606	-0.017	-0.017	0.000	0.000	0.000	0.000
266	B	345	SER	0	0.018	0.015	19.356	0.013	0.013	0.000	0.000	0.000	0.000
267	B	346	VAL	0	-0.004	0.005	22.011	-0.012	-0.012	0.000	0.000	0.000	0.000
268	B	347	TRP	0	0.002	0.005	24.463	0.008	0.008	0.000	0.000	0.000	0.000
269	B	348	ASP	-1	-0.774	-0.885	26.323	0.065	0.065	0.000	0.000	0.000	0.000
270	B	349	ASN	0	0.036	0.012	26.733	0.007	0.007	0.000	0.000	0.000	0.000
271	B	350	GLY	0	0.004	0.012	29.129	0.000	0.000	0.000	0.000	0.000	0.000
272	B	351	VAL	0	-0.046	-0.021	30.576	0.000	0.000	0.000	0.000	0.000	0.000
273	B	352	PHE	0	0.011	-0.015	33.953	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	353	GLY	0	0.014	0.033	37.073	0.002	0.002	0.000	0.000	0.000	0.000
275	B	354	SER	0	-0.074	-0.062	39.156	0.001	0.001	0.000	0.000	0.000	0.000
276	B	355	LEU	0	-0.046	-0.012	40.771	0.000	0.000	0.000	0.000	0.000	0.000
277	B	356	ASP	-1	-0.854	-0.944	42.432	0.025	0.025	0.000	0.000	0.000	0.000
278	B	357	ASN	0	-0.025	-0.015	39.232	0.003	0.003	0.000	0.000	0.000	0.000
279	B	358	ASP	-1	-0.829	-0.895	37.139	0.028	0.028	0.000	0.000	0.000	0.000
280	B	359	MET	0	-0.106	-0.045	32.141	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	360	ALA	0	-0.015	0.000	31.284	0.001	0.001	0.000	0.000	0.000	0.000
282	B	361	ILE	0	-0.007	0.004	28.576	0.000	0.000	0.000	0.000	0.000	0.000
283	B	362	TYR	0	-0.057	-0.067	27.525	0.005	0.005	0.000	0.000	0.000	0.000
284	B	363	ASN	0	0.014	0.025	30.435	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	364	ARG	1	0.921	0.951	26.671	-0.062	-0.062	0.000	0.000	0.000	0.000
286	B	365	ASP	-1	-0.870	-0.917	31.152	0.072	0.072	0.000	0.000	0.000	0.000
287	B	366	THR	0	-0.018	-0.010	34.463	0.004	0.004	0.000	0.000	0.000	0.000
288	B	367	ARG	1	0.798	0.880	28.058	-0.133	-0.133	0.000	0.000	0.000	0.000
289	B	368	THR	0	-0.047	-0.019	32.073	0.002	0.002	0.000	0.000	0.000	0.000
290	B	369	PHE	0	0.037	0.005	26.739	0.000	0.000	0.000	0.000	0.000	0.000
291	B	370	ASP	-1	-0.771	-0.842	32.585	0.044	0.044	0.000	0.000	0.000	0.000
292	B	371	THR	0	-0.005	-0.034	33.481	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	372	GLU	-1	-0.846	-0.901	34.256	0.039	0.039	0.000	0.000	0.000	0.000
294	B	373	ILE	0	0.018	0.007	31.795	-0.002	-0.002	0.000	0.000	0.000	0.000
295	B	374	LEU	0	-0.017	-0.006	28.165	0.000	0.000	0.000	0.000	0.000	0.000
296	B	375	ASN	0	-0.046	-0.030	30.473	0.007	0.007	0.000	0.000	0.000	0.000
297	B	376	ALA	0	-0.007	0.034	32.658	0.000	0.000	0.000	0.000	0.000	0.000
298	B	377	LEU	0	-0.036	-0.009	27.292	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	378	PHE	0	-0.097	-0.061	24.052	0.001	0.001	0.000	0.000	0.000	0.000

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