FMO DATABASE

FMODB ID: QV18Y

Calculation Name: 5B58-T-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B58

Chain ID: T

ChEMBL ID:

UniProt ID: B4EKB4

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	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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3074008.892116
FMO2-HF: Nuclear repulsion	2979306.484289
FMO2-HF: Total energy	-94702.407827
FMO2-MP2: Total energy	-94984.556614

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(T:41:ARG)

Summations of interaction energy for fragment #1(T:41:ARG)

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.
-65.939	-75.492	82.625	-31.943	-41.129	-0.215

Interaction energy analysis for fragmet #1(T:41:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.871

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	T	43	ILE	0	-0.005	0.001	3.809	-1.868	0.211	-0.027	-0.948	-1.104	0.006
4	T	44	VAL	0	-0.012	-0.007	6.398	3.137	3.137	0.000	0.000	0.000	0.000
5	T	45	ILE	0	-0.045	-0.018	10.035	0.033	0.033	0.000	0.000	0.000	0.000
6	T	46	GLY	0	0.097	0.030	13.164	1.210	1.210	0.000	0.000	0.000	0.000
7	T	47	GLY	0	0.016	-0.017	15.400	-0.556	-0.556	0.000	0.000	0.000	0.000
8	T	48	ALA	0	0.038	0.017	16.752	-0.315	-0.315	0.000	0.000	0.000	0.000
9	T	49	LEU	0	0.020	0.014	13.683	0.215	0.215	0.000	0.000	0.000	0.000
10	T	50	ALA	0	0.033	0.018	12.175	-0.797	-0.797	0.000	0.000	0.000	0.000
11	T	51	GLU	-1	-0.821	-0.882	13.219	-15.044	-15.044	0.000	0.000	0.000	0.000
12	T	52	THR	0	-0.040	-0.023	14.961	0.665	0.665	0.000	0.000	0.000	0.000
13	T	53	ALA	0	0.024	0.011	9.890	0.243	0.243	0.000	0.000	0.000	0.000
14	T	54	PHE	0	-0.034	-0.014	10.521	-0.209	-0.209	0.000	0.000	0.000	0.000
15	T	55	ALA	0	-0.047	-0.013	13.024	0.743	0.743	0.000	0.000	0.000	0.000
16	T	56	LEU	0	-0.050	-0.011	12.617	0.978	0.978	0.000	0.000	0.000	0.000
17	T	57	GLY	0	0.002	-0.004	13.765	0.712	0.712	0.000	0.000	0.000	0.000
18	T	58	GLY	0	-0.028	-0.006	12.663	-0.490	-0.490	0.000	0.000	0.000	0.000
19	T	59	ALA	0	-0.019	-0.030	9.446	-0.848	-0.848	0.000	0.000	0.000	0.000
20	T	60	GLU	-1	-0.945	-0.981	7.235	-33.346	-33.346	0.000	0.000	0.000	0.000
21	T	61	THR	0	-0.005	0.019	8.261	2.258	2.258	0.000	0.000	0.000	0.000
22	T	62	PRO	0	-0.001	-0.022	9.001	-1.184	-1.184	0.000	0.000	0.000	0.000
23	T	63	ARG	1	0.892	0.959	7.920	17.840	17.840	0.000	0.000	0.000	0.000
24	T	64	TYR	0	0.019	0.018	4.226	-1.855	-1.707	-0.001	-0.017	-0.130	0.000
25	T	65	ARG	1	0.977	0.984	1.870	45.720	45.299	6.750	-1.923	-4.406	0.005
26	T	66	LEU	0	0.013	0.015	2.612	-8.618	-6.967	0.988	-1.226	-1.413	-0.014
27	T	67	VAL	0	-0.073	-0.042	2.104	-2.602	-5.256	12.407	-2.643	-7.110	-0.009
28	T	68	GLY	0	0.001	-0.015	4.101	-2.356	-2.062	-0.001	-0.062	-0.232	0.000
29	T	69	ALA	0	0.006	0.005	6.506	1.491	1.491	0.000	0.000	0.000	0.000
30	T	70	ASP	-1	-0.691	-0.789	10.248	-20.541	-20.541	0.000	0.000	0.000	0.000
31	T	71	THR	0	-0.041	-0.037	13.368	0.114	0.114	0.000	0.000	0.000	0.000
32	T	72	THR	0	-0.087	-0.095	15.855	0.690	0.690	0.000	0.000	0.000	0.000
33	T	73	CYS	0	-0.018	0.032	14.161	0.651	0.651	0.000	0.000	0.000	0.000
34	T	74	THR	0	0.001	-0.003	15.567	-0.770	-0.770	0.000	0.000	0.000	0.000
35	T	75	TYR	0	0.002	0.031	18.189	0.476	0.476	0.000	0.000	0.000	0.000
36	T	76	PRO	0	0.052	0.012	15.806	-0.480	-0.480	0.000	0.000	0.000	0.000
37	T	77	ASP	-1	-0.861	-0.969	16.814	-16.238	-16.238	0.000	0.000	0.000	0.000
38	T	78	ALA	0	-0.065	-0.032	12.938	-0.808	-0.808	0.000	0.000	0.000	0.000
39	T	79	ALA	0	0.067	0.029	11.990	-2.081	-2.081	0.000	0.000	0.000	0.000
40	T	80	LYS	1	0.903	0.946	12.114	15.131	15.131	0.000	0.000	0.000	0.000
41	T	81	ARG	1	0.948	0.963	11.228	21.132	21.132	0.000	0.000	0.000	0.000
42	T	82	LEU	0	-0.041	0.018	7.066	-1.222	-1.222	0.000	0.000	0.000	0.000
43	T	83	PRO	0	0.041	0.022	5.225	3.449	3.449	0.000	0.000	0.000	0.000
44	T	84	LYS	1	0.838	0.925	8.107	23.162	23.162	0.000	0.000	0.000	0.000
45	T	85	VAL	0	0.007	0.013	8.099	0.213	0.213	0.000	0.000	0.000	0.000
46	T	86	GLY	0	0.041	0.023	11.005	1.253	1.253	0.000	0.000	0.000	0.000
47	T	87	TYR	0	0.025	-0.011	14.636	-0.696	-0.696	0.000	0.000	0.000	0.000
48	T	88	GLN	0	0.037	0.013	15.995	-0.415	-0.415	0.000	0.000	0.000	0.000
49	T	89	ARG	1	0.934	0.966	17.066	13.498	13.498	0.000	0.000	0.000	0.000
50	T	90	ALA	0	-0.021	-0.008	17.877	0.833	0.833	0.000	0.000	0.000	0.000
51	T	91	LEU	0	0.001	0.013	12.772	-0.890	-0.890	0.000	0.000	0.000	0.000
52	T	92	SER	0	0.023	0.019	13.751	0.661	0.661	0.000	0.000	0.000	0.000
53	T	93	ALA	0	0.042	0.017	12.082	-1.811	-1.811	0.000	0.000	0.000	0.000
54	T	94	GLU	-1	-0.827	-0.912	10.545	-23.055	-23.055	0.000	0.000	0.000	0.000
55	T	95	GLY	0	0.057	0.034	9.548	-2.468	-2.468	0.000	0.000	0.000	0.000
56	T	96	LEU	0	0.002	0.053	7.784	-4.038	-4.038	0.000	0.000	0.000	0.000
57	T	97	LEU	0	0.013	-0.019	6.271	-6.737	-6.737	0.000	0.000	0.000	0.000
58	T	98	SER	0	-0.096	-0.081	5.875	-6.033	-6.033	0.000	0.000	0.000	0.000
59	T	99	LEU	0	0.009	0.014	2.901	-6.627	-4.160	0.074	-1.139	-1.402	-0.010
60	T	100	ARG	1	0.867	0.953	1.524	11.771	-9.697	53.512	-16.128	-15.916	-0.100
61	T	101	PRO	0	-0.029	-0.008	2.043	-28.949	-25.933	7.469	-4.886	-5.599	-0.063
62	T	102	ASP	-1	-0.859	-0.944	2.455	-51.748	-46.730	1.454	-2.924	-3.548	-0.030
63	T	103	LEU	0	-0.002	0.000	3.967	8.001	8.318	0.000	-0.047	-0.269	0.000
64	T	104	VAL	0	-0.055	-0.031	6.003	-4.099	-4.099	0.000	0.000	0.000	0.000
65	T	105	LEU	0	-0.010	-0.001	8.669	3.150	3.150	0.000	0.000	0.000	0.000
66	T	106	ALA	0	0.015	-0.007	10.998	-0.542	-0.542	0.000	0.000	0.000	0.000
67	T	107	SER	0	0.034	0.012	14.114	0.650	0.650	0.000	0.000	0.000	0.000
68	T	108	ALA	0	0.047	0.026	17.425	-0.149	-0.149	0.000	0.000	0.000	0.000
69	T	109	GLU	-1	-0.987	-1.003	20.409	-14.291	-14.291	0.000	0.000	0.000	0.000
70	T	110	ALA	0	-0.051	-0.007	15.849	-0.036	-0.036	0.000	0.000	0.000	0.000
71	T	111	GLY	0	-0.009	0.010	17.896	0.597	0.597	0.000	0.000	0.000	0.000
72	T	112	PRO	0	0.011	-0.001	17.949	-0.616	-0.616	0.000	0.000	0.000	0.000
73	T	113	PRO	0	0.074	0.008	19.395	-0.834	-0.834	0.000	0.000	0.000	0.000
74	T	114	THR	0	0.029	0.013	20.197	-0.560	-0.560	0.000	0.000	0.000	0.000
75	T	115	ALA	0	0.033	0.029	15.954	-0.380	-0.380	0.000	0.000	0.000	0.000
76	T	116	ILE	0	0.022	0.004	14.751	-1.155	-1.155	0.000	0.000	0.000	0.000
77	T	117	ALA	0	-0.014	-0.004	15.538	-0.793	-0.793	0.000	0.000	0.000	0.000
78	T	118	GLN	0	0.030	0.015	15.519	-0.779	-0.779	0.000	0.000	0.000	0.000
79	T	119	VAL	0	0.011	0.003	10.428	-0.725	-0.725	0.000	0.000	0.000	0.000
80	T	120	LYS	1	0.952	0.970	12.220	16.741	16.741	0.000	0.000	0.000	0.000
81	T	121	GLY	0	-0.026	-0.006	14.103	0.112	0.112	0.000	0.000	0.000	0.000
82	T	122	ALA	0	-0.046	-0.019	11.442	0.564	0.564	0.000	0.000	0.000	0.000
83	T	123	GLY	0	-0.013	-0.004	11.532	-1.120	-1.120	0.000	0.000	0.000	0.000
84	T	124	VAL	0	-0.050	-0.006	6.916	-1.037	-1.037	0.000	0.000	0.000	0.000
85	T	125	THR	0	0.034	0.021	8.428	3.216	3.216	0.000	0.000	0.000	0.000
86	T	126	VAL	0	-0.003	-0.012	9.182	-2.202	-2.202	0.000	0.000	0.000	0.000
87	T	127	THR	0	-0.017	-0.003	11.822	2.027	2.027	0.000	0.000	0.000	0.000
88	T	128	THR	0	-0.041	-0.023	13.563	-0.829	-0.829	0.000	0.000	0.000	0.000
89	T	129	PHE	0	-0.035	-0.005	13.209	0.639	0.639	0.000	0.000	0.000	0.000
90	T	130	ASP	-1	-0.901	-0.952	18.428	-12.898	-12.898	0.000	0.000	0.000	0.000
91	T	131	GLU	-1	-0.800	-0.909	21.978	-13.055	-13.055	0.000	0.000	0.000	0.000
92	T	132	ARG	1	0.898	0.931	24.444	11.370	11.370	0.000	0.000	0.000	0.000
93	T	133	HIS	0	-0.040	-0.021	27.022	0.605	0.605	0.000	0.000	0.000	0.000
94	T	134	ASP	-1	-0.793	-0.914	28.229	-10.119	-10.119	0.000	0.000	0.000	0.000
95	T	135	VAL	0	0.017	-0.002	27.209	-0.420	-0.420	0.000	0.000	0.000	0.000
96	T	136	GLU	-1	-0.904	-0.960	26.120	-11.123	-11.123	0.000	0.000	0.000	0.000
97	T	137	SER	0	-0.004	0.019	24.372	-0.548	-0.548	0.000	0.000	0.000	0.000
98	T	138	VAL	0	-0.019	-0.002	22.359	-0.647	-0.647	0.000	0.000	0.000	0.000
99	T	139	ARG	1	0.979	0.995	21.333	10.294	10.294	0.000	0.000	0.000	0.000
100	T	140	ALA	0	0.023	0.020	20.920	-0.397	-0.397	0.000	0.000	0.000	0.000
101	T	141	LYS	1	0.824	0.918	17.580	13.435	13.435	0.000	0.000	0.000	0.000
102	T	142	ILE	0	-0.007	-0.004	16.439	-0.927	-0.927	0.000	0.000	0.000	0.000
103	T	143	THR	0	-0.039	-0.036	16.556	-0.607	-0.607	0.000	0.000	0.000	0.000
104	T	144	GLY	0	0.050	0.026	16.230	-0.323	-0.323	0.000	0.000	0.000	0.000
105	T	145	VAL	0	-0.021	-0.012	11.192	-0.990	-0.990	0.000	0.000	0.000	0.000
106	T	146	ALA	0	0.000	-0.003	11.597	-1.142	-1.142	0.000	0.000	0.000	0.000
107	T	147	GLN	0	-0.016	0.008	12.768	0.109	0.109	0.000	0.000	0.000	0.000
108	T	148	ALA	0	-0.036	-0.016	10.150	-0.402	-0.402	0.000	0.000	0.000	0.000
109	T	149	LEU	0	-0.057	-0.036	6.499	-1.858	-1.858	0.000	0.000	0.000	0.000
110	T	150	ASP	-1	-0.871	-0.928	8.818	-18.124	-18.124	0.000	0.000	0.000	0.000
111	T	151	VAL	0	-0.059	-0.037	10.752	0.674	0.674	0.000	0.000	0.000	0.000
112	T	152	ARG	1	1.022	0.999	13.243	13.208	13.208	0.000	0.000	0.000	0.000
113	T	153	ASP	-1	-0.907	-0.954	16.626	-12.421	-12.421	0.000	0.000	0.000	0.000
114	T	154	ALA	0	0.005	0.004	15.269	0.466	0.466	0.000	0.000	0.000	0.000
115	T	155	GLY	0	0.040	0.004	16.763	0.221	0.221	0.000	0.000	0.000	0.000
116	T	156	ALA	0	-0.035	-0.010	17.904	0.476	0.476	0.000	0.000	0.000	0.000
117	T	157	ALA	0	0.016	0.010	20.529	0.485	0.485	0.000	0.000	0.000	0.000
118	T	158	LEU	0	-0.051	-0.027	17.767	0.410	0.410	0.000	0.000	0.000	0.000
119	T	159	LEU	0	0.029	0.002	21.096	0.313	0.313	0.000	0.000	0.000	0.000
120	T	160	GLN	0	0.021	0.011	23.044	0.302	0.302	0.000	0.000	0.000	0.000
121	T	161	ARG	1	0.930	0.973	20.279	13.210	13.210	0.000	0.000	0.000	0.000
122	T	162	PHE	0	-0.011	0.005	23.742	0.266	0.266	0.000	0.000	0.000	0.000
123	T	163	ASP	-1	-0.840	-0.946	25.823	-9.760	-9.760	0.000	0.000	0.000	0.000
124	T	164	ARG	1	0.874	0.944	28.484	9.108	9.108	0.000	0.000	0.000	0.000
125	T	165	ASP	-1	-0.855	-0.934	28.010	-10.003	-10.003	0.000	0.000	0.000	0.000
126	T	166	TRP	0	-0.054	-0.030	29.017	0.172	0.172	0.000	0.000	0.000	0.000
127	T	167	GLN	0	-0.057	-0.028	30.898	0.119	0.119	0.000	0.000	0.000	0.000
128	T	168	ALA	0	-0.008	0.000	33.686	0.264	0.264	0.000	0.000	0.000	0.000
129	T	169	ALA	0	-0.008	0.009	32.276	0.190	0.190	0.000	0.000	0.000	0.000
130	T	170	ARG	1	0.925	0.956	34.350	8.823	8.823	0.000	0.000	0.000	0.000
131	T	171	ASP	-1	-0.862	-0.929	36.590	-7.696	-7.696	0.000	0.000	0.000	0.000
132	T	172	ALA	0	-0.050	-0.033	37.349	0.209	0.209	0.000	0.000	0.000	0.000
133	T	173	VAL	0	-0.038	-0.026	37.000	0.171	0.171	0.000	0.000	0.000	0.000
134	T	174	ALA	0	-0.025	-0.014	39.821	0.182	0.182	0.000	0.000	0.000	0.000
135	T	175	ALA	0	-0.034	0.004	42.249	0.203	0.203	0.000	0.000	0.000	0.000
136	T	176	ARG	1	0.914	0.947	43.753	6.763	6.763	0.000	0.000	0.000	0.000
137	T	177	VAL	0	0.045	0.038	43.889	-0.181	-0.181	0.000	0.000	0.000	0.000
138	T	178	PRO	0	-0.016	-0.006	41.618	0.161	0.161	0.000	0.000	0.000	0.000
139	T	179	GLY	0	0.051	0.016	44.675	0.029	0.029	0.000	0.000	0.000	0.000
140	T	180	GLY	0	-0.078	-0.025	48.057	0.148	0.148	0.000	0.000	0.000	0.000
141	T	181	ALA	0	0.012	0.013	49.417	0.156	0.156	0.000	0.000	0.000	0.000
142	T	182	GLN	0	-0.024	-0.026	48.918	-0.069	-0.069	0.000	0.000	0.000	0.000
143	T	183	PRO	0	-0.004	-0.004	44.177	-0.017	-0.017	0.000	0.000	0.000	0.000
144	T	184	PRO	0	0.037	0.040	43.822	0.054	0.054	0.000	0.000	0.000	0.000
145	T	185	ARG	1	0.912	0.954	44.216	6.573	6.573	0.000	0.000	0.000	0.000
146	T	186	VAL	0	0.008	0.006	39.160	0.035	0.035	0.000	0.000	0.000	0.000
147	T	187	LEU	0	0.029	0.025	40.689	-0.046	-0.046	0.000	0.000	0.000	0.000
148	T	188	PHE	0	0.019	-0.002	31.744	-0.079	-0.079	0.000	0.000	0.000	0.000
149	T	189	VAL	0	-0.010	-0.010	35.987	0.023	0.023	0.000	0.000	0.000	0.000
150	T	190	LEU	0	-0.034	-0.010	29.304	-0.213	-0.213	0.000	0.000	0.000	0.000
151	T	191	ASN	0	-0.011	-0.021	31.127	0.004	0.004	0.000	0.000	0.000	0.000
152	T	192	HIS	0	0.081	0.027	33.996	0.054	0.054	0.000	0.000	0.000	0.000
153	T	193	THR	0	-0.034	-0.006	35.738	-0.256	-0.256	0.000	0.000	0.000	0.000
154	T	194	GLY	0	0.033	0.017	37.861	0.251	0.251	0.000	0.000	0.000	0.000
155	T	195	THR	0	0.007	-0.006	40.053	-0.105	-0.105	0.000	0.000	0.000	0.000
156	T	196	GLN	0	0.007	0.009	41.253	0.021	0.021	0.000	0.000	0.000	0.000
157	T	197	ALA	0	0.023	0.025	38.884	-0.231	-0.231	0.000	0.000	0.000	0.000
158	T	198	LEU	0	-0.003	0.006	33.458	0.132	0.132	0.000	0.000	0.000	0.000
159	T	199	VAL	0	-0.001	-0.008	36.528	-0.147	-0.147	0.000	0.000	0.000	0.000
160	T	200	ALA	0	-0.013	-0.015	34.516	-0.094	-0.094	0.000	0.000	0.000	0.000
161	T	201	GLY	0	0.033	0.028	36.236	0.242	0.242	0.000	0.000	0.000	0.000
162	T	202	GLN	0	0.008	-0.012	36.607	-0.129	-0.129	0.000	0.000	0.000	0.000
163	T	203	ARG	1	0.883	0.953	33.183	8.784	8.784	0.000	0.000	0.000	0.000
164	T	204	THR	0	-0.017	-0.011	31.522	-0.325	-0.325	0.000	0.000	0.000	0.000
165	T	205	ALA	0	0.092	0.040	28.008	0.109	0.109	0.000	0.000	0.000	0.000
166	T	206	ALA	0	0.027	0.005	30.052	0.134	0.134	0.000	0.000	0.000	0.000
167	T	207	ASP	-1	-0.811	-0.893	33.027	-8.328	-8.328	0.000	0.000	0.000	0.000
168	T	208	ALA	0	-0.009	-0.001	31.438	0.221	0.221	0.000	0.000	0.000	0.000
169	T	209	MET	0	-0.025	-0.013	29.967	0.140	0.140	0.000	0.000	0.000	0.000
170	T	210	ILE	0	-0.027	-0.012	32.996	0.183	0.183	0.000	0.000	0.000	0.000
171	T	211	ARG	1	0.880	0.943	34.732	8.897	8.897	0.000	0.000	0.000	0.000
172	T	212	TYR	0	-0.058	-0.032	31.333	0.136	0.136	0.000	0.000	0.000	0.000
173	T	213	ALA	0	-0.004	0.010	35.747	0.065	0.065	0.000	0.000	0.000	0.000
174	T	214	GLY	0	0.038	0.018	37.378	0.175	0.175	0.000	0.000	0.000	0.000
175	T	215	ALA	0	-0.019	-0.007	40.078	0.238	0.238	0.000	0.000	0.000	0.000
176	T	216	ARG	1	0.925	0.953	41.363	6.759	6.759	0.000	0.000	0.000	0.000
177	T	217	ASN	0	-0.025	-0.007	38.549	0.146	0.146	0.000	0.000	0.000	0.000
178	T	218	ALA	0	0.002	-0.005	41.363	0.169	0.169	0.000	0.000	0.000	0.000
179	T	219	MET	0	-0.033	-0.002	40.851	0.231	0.231	0.000	0.000	0.000	0.000
180	T	220	GLN	0	-0.048	-0.038	42.009	-0.106	-0.106	0.000	0.000	0.000	0.000
181	T	221	GLY	0	0.028	0.022	43.495	0.109	0.109	0.000	0.000	0.000	0.000
182	T	222	PHE	0	-0.046	-0.015	38.783	0.061	0.061	0.000	0.000	0.000	0.000
183	T	223	ASP	-1	-0.798	-0.896	36.187	-8.529	-8.529	0.000	0.000	0.000	0.000
184	T	224	HIS	0	-0.060	-0.052	32.555	0.056	0.056	0.000	0.000	0.000	0.000
185	T	225	TYR	0	0.023	0.003	30.347	0.048	0.048	0.000	0.000	0.000	0.000
186	T	226	LYS	1	0.945	0.971	35.110	7.968	7.968	0.000	0.000	0.000	0.000
187	T	227	PRO	0	0.003	-0.005	37.821	0.011	0.011	0.000	0.000	0.000	0.000
188	T	228	LEU	0	-0.011	0.010	39.893	0.123	0.123	0.000	0.000	0.000	0.000
189	T	229	THR	0	0.024	0.023	42.491	0.020	0.020	0.000	0.000	0.000	0.000
190	T	230	THR	0	0.017	-0.003	46.132	0.014	0.014	0.000	0.000	0.000	0.000
191	T	231	GLU	-1	-0.823	-0.914	48.647	-6.470	-6.470	0.000	0.000	0.000	0.000
192	T	232	ALA	0	-0.034	-0.019	45.476	0.035	0.035	0.000	0.000	0.000	0.000
193	T	233	LEU	0	-0.034	-0.011	45.101	-0.008	-0.008	0.000	0.000	0.000	0.000
194	T	234	ALA	0	0.002	-0.011	47.406	0.031	0.031	0.000	0.000	0.000	0.000
195	T	235	ALA	0	-0.025	-0.011	50.139	0.079	0.079	0.000	0.000	0.000	0.000
196	T	236	ALA	0	-0.037	-0.016	45.994	0.023	0.023	0.000	0.000	0.000	0.000
197	T	237	ALA	0	-0.027	-0.009	48.096	-0.011	-0.011	0.000	0.000	0.000	0.000
198	T	238	PRO	0	-0.036	-0.009	44.842	0.004	0.004	0.000	0.000	0.000	0.000
199	T	239	ASP	-1	-0.817	-0.925	46.388	-6.560	-6.560	0.000	0.000	0.000	0.000
200	T	240	VAL	0	-0.037	-0.027	41.498	0.052	0.052	0.000	0.000	0.000	0.000
201	T	241	VAL	0	0.010	0.010	39.806	-0.058	-0.058	0.000	0.000	0.000	0.000
202	T	242	LEU	0	-0.028	-0.009	34.663	-0.046	-0.046	0.000	0.000	0.000	0.000
203	T	243	ILE	0	-0.024	-0.011	34.342	-0.010	-0.010	0.000	0.000	0.000	0.000
204	T	244	SER	0	0.041	0.025	29.569	0.082	0.082	0.000	0.000	0.000	0.000
205	T	245	ASP	-1	-0.848	-0.942	28.984	-10.134	-10.134	0.000	0.000	0.000	0.000
206	T	246	GLU	-1	-0.824	-0.931	25.618	-11.695	-11.695	0.000	0.000	0.000	0.000
207	T	247	GLY	0	-0.005	-0.002	29.255	0.161	0.161	0.000	0.000	0.000	0.000
208	T	248	LEU	0	-0.034	-0.020	32.290	0.308	0.308	0.000	0.000	0.000	0.000
209	T	249	ALA	0	-0.002	-0.011	31.034	0.274	0.274	0.000	0.000	0.000	0.000
210	T	250	ALA	0	-0.058	-0.024	31.282	0.163	0.163	0.000	0.000	0.000	0.000
211	T	251	VAL	0	-0.048	-0.019	33.115	0.194	0.194	0.000	0.000	0.000	0.000
212	T	252	GLY	0	0.026	0.017	36.083	0.272	0.272	0.000	0.000	0.000	0.000
213	T	253	GLY	0	-0.020	-0.005	37.233	0.170	0.170	0.000	0.000	0.000	0.000
214	T	254	HIS	0	0.036	-0.005	38.076	0.163	0.163	0.000	0.000	0.000	0.000
215	T	255	ALA	0	-0.019	-0.023	40.901	0.106	0.106	0.000	0.000	0.000	0.000
216	T	256	ALA	0	0.037	0.027	40.369	0.155	0.155	0.000	0.000	0.000	0.000
217	T	257	LEU	0	0.034	0.023	38.979	0.050	0.050	0.000	0.000	0.000	0.000
218	T	258	LEU	0	-0.055	-0.026	41.613	0.119	0.119	0.000	0.000	0.000	0.000
219	T	259	ALA	0	-0.037	-0.008	45.190	0.169	0.169	0.000	0.000	0.000	0.000
220	T	260	THR	0	-0.013	0.011	42.777	0.021	0.021	0.000	0.000	0.000	0.000
221	T	261	PRO	0	0.022	0.002	45.152	0.123	0.123	0.000	0.000	0.000	0.000
222	T	262	GLY	0	0.026	0.008	47.206	-0.094	-0.094	0.000	0.000	0.000	0.000
223	T	263	PHE	0	-0.022	-0.018	41.880	0.017	0.017	0.000	0.000	0.000	0.000
224	T	264	GLY	0	0.050	0.033	47.559	0.039	0.039	0.000	0.000	0.000	0.000
225	T	265	ALA	0	-0.043	-0.019	50.506	0.091	0.091	0.000	0.000	0.000	0.000
226	T	266	THR	0	0.020	-0.001	48.733	0.006	0.006	0.000	0.000	0.000	0.000
227	T	267	PRO	0	0.020	0.010	50.207	0.038	0.038	0.000	0.000	0.000	0.000
228	T	268	ALA	0	0.049	0.036	45.708	0.019	0.019	0.000	0.000	0.000	0.000
229	T	269	GLY	0	0.020	0.014	47.803	-0.059	-0.059	0.000	0.000	0.000	0.000
230	T	270	ARG	1	0.846	0.918	48.770	6.024	6.024	0.000	0.000	0.000	0.000
231	T	271	ALA	0	-0.024	-0.006	49.622	0.079	0.079	0.000	0.000	0.000	0.000
232	T	272	ARG	1	0.918	0.962	46.645	6.644	6.644	0.000	0.000	0.000	0.000
233	T	273	ARG	1	0.890	0.958	44.691	6.629	6.629	0.000	0.000	0.000	0.000
234	T	274	VAL	0	-0.005	-0.013	39.282	-0.083	-0.083	0.000	0.000	0.000	0.000
235	T	275	VAL	0	0.003	0.004	36.495	-0.002	-0.002	0.000	0.000	0.000	0.000
236	T	276	SER	0	-0.001	0.003	34.052	0.042	0.042	0.000	0.000	0.000	0.000
237	T	277	LEU	0	-0.036	-0.036	30.990	0.080	0.080	0.000	0.000	0.000	0.000
238	T	278	ASP	-1	-0.746	-0.843	25.118	-12.871	-12.871	0.000	0.000	0.000	0.000
239	T	279	ALA	0	0.005	0.000	25.932	0.069	0.069	0.000	0.000	0.000	0.000
240	T	280	LEU	0	-0.059	-0.014	19.860	-0.059	-0.059	0.000	0.000	0.000	0.000
241	T	281	PHE	0	-0.101	-0.061	24.066	-0.031	-0.031	0.000	0.000	0.000	0.000
242	T	282	LEU	0	-0.046	-0.017	25.754	0.183	0.183	0.000	0.000	0.000	0.000
243	T	283	LEU	0	0.001	-0.026	26.815	0.215	0.215	0.000	0.000	0.000	0.000
244	T	284	GLY	0	0.001	0.017	22.807	-0.108	-0.108	0.000	0.000	0.000	0.000
245	T	285	PHE	0	-0.021	-0.012	22.566	-0.257	-0.257	0.000	0.000	0.000	0.000
246	T	286	GLY	0	0.073	0.025	20.859	-0.515	-0.515	0.000	0.000	0.000	0.000
247	T	287	PRO	0	0.023	0.009	18.545	0.745	0.745	0.000	0.000	0.000	0.000
248	T	288	ARG	1	0.845	0.882	21.720	14.233	14.233	0.000	0.000	0.000	0.000
249	T	289	LEU	0	0.002	0.027	24.231	0.418	0.418	0.000	0.000	0.000	0.000
250	T	290	PRO	0	0.052	0.032	26.525	0.379	0.379	0.000	0.000	0.000	0.000
251	T	291	LEU	0	0.025	0.033	26.822	0.372	0.372	0.000	0.000	0.000	0.000
252	T	292	ALA	0	0.011	0.016	27.296	0.326	0.326	0.000	0.000	0.000	0.000
253	T	293	VAL	0	0.007	-0.002	29.296	0.304	0.304	0.000	0.000	0.000	0.000
254	T	294	THR	0	0.009	-0.012	32.192	0.390	0.390	0.000	0.000	0.000	0.000
255	T	295	THR	0	-0.088	-0.067	31.352	0.313	0.313	0.000	0.000	0.000	0.000
256	T	296	LEU	0	-0.013	-0.001	33.352	0.221	0.221	0.000	0.000	0.000	0.000
257	T	297	HIS	0	-0.003	0.004	35.002	0.094	0.094	0.000	0.000	0.000	0.000
258	T	298	ARG	1	0.979	1.010	34.369	8.906	8.906	0.000	0.000	0.000	0.000
259	T	299	ARG	1	0.923	0.965	33.481	9.460	9.460	0.000	0.000	0.000	0.000
260	T	300	LEU	0	-0.013	-0.007	38.566	0.169	0.169	0.000	0.000	0.000	0.000
261	T	301	SER	0	-0.023	-0.035	40.938	0.257	0.257	0.000	0.000	0.000	0.000
262	T	302	ASP	-1	-0.935	-0.963	41.623	-7.430	-7.430	0.000	0.000	0.000	0.000
263	T	303	ALA	0	-0.053	-0.023	42.613	0.168	0.168	0.000	0.000	0.000	0.000
264	T	304	LEU	0	-0.099	-0.052	44.527	0.158	0.158	0.000	0.000	0.000	0.000
265	T	305	ALA	0	0.010	0.021	47.132	0.173	0.173	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(T:41:ARG)