FMO DATABASE

FMODB ID: 1641Z

Calculation Name: 3URO-R-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3URO

Chain ID: R

ChEMBL ID:

UniProt ID: P15151

Base Structure: X-ray

Registration Date: 2023-09-26

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2056304.378868
FMO2-HF: Nuclear repulsion	1973890.709242
FMO2-HF: Total energy	-82413.669626
FMO2-MP2: Total energy	-82651.804525

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(R:30:VAL)

Summations of interaction energy for fragment #1(R:30:VAL)

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.
-8.88	-3.937	2.634	-2.819	-4.758	0.001

Interaction energy analysis for fragmet #1(R:30:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.005

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	R	32	GLN	0	0.002	0.012	3.616	-2.235	-0.197	-0.004	-0.984	-1.049	0.003
4	R	33	ALA	0	0.083	0.028	6.287	0.350	0.350	0.000	0.000	0.000	0.000
5	R	34	PRO	0	-0.037	0.001	9.911	0.126	0.126	0.000	0.000	0.000	0.000
6	R	35	THR	0	-0.005	0.002	12.513	0.081	0.081	0.000	0.000	0.000	0.000
7	R	36	GLN	0	0.079	0.022	13.768	0.104	0.104	0.000	0.000	0.000	0.000
8	R	37	VAL	0	-0.010	0.000	17.457	0.041	0.041	0.000	0.000	0.000	0.000
9	R	38	PRO	0	-0.015	0.013	20.200	0.018	0.018	0.000	0.000	0.000	0.000
10	R	39	GLY	0	0.042	0.020	23.934	-0.013	-0.013	0.000	0.000	0.000	0.000
11	R	40	PHE	0	-0.076	-0.069	25.826	0.010	0.010	0.000	0.000	0.000	0.000
12	R	41	LEU	0	-0.050	-0.016	29.660	0.004	0.004	0.000	0.000	0.000	0.000
13	R	42	GLY	0	0.020	0.029	31.686	0.005	0.005	0.000	0.000	0.000	0.000
14	R	43	ASP	-1	-0.764	-0.861	28.962	-0.157	-0.157	0.000	0.000	0.000	0.000
15	R	44	SER	0	-0.012	-0.066	28.578	0.004	0.004	0.000	0.000	0.000	0.000
16	R	45	VAL	0	-0.044	0.009	24.397	-0.002	-0.002	0.000	0.000	0.000	0.000
17	R	46	THR	0	-0.039	-0.036	19.928	-0.006	-0.006	0.000	0.000	0.000	0.000
18	R	47	LEU	0	0.020	0.010	17.161	-0.003	-0.003	0.000	0.000	0.000	0.000
19	R	48	PRO	0	-0.010	0.004	13.916	0.015	0.015	0.000	0.000	0.000	0.000
20	R	49	CYS	0	0.008	0.002	10.100	-0.108	-0.108	0.000	0.000	0.000	0.000
21	R	50	TYR	0	-0.032	-0.001	8.487	0.286	0.286	0.000	0.000	0.000	0.000
22	R	51	LEU	0	-0.006	-0.017	2.245	-1.791	-1.077	0.787	-0.389	-1.111	-0.004
23	R	52	GLN	0	-0.033	-0.005	3.919	1.013	1.275	0.000	-0.049	-0.213	0.000
24	R	53	VAL	0	0.025	0.008	3.258	-2.474	-1.642	0.069	-0.413	-0.489	-0.003
25	R	54	PRO	0	-0.041	-0.001	2.584	-2.037	-1.260	1.783	-0.941	-1.619	0.005
26	R	55	ASN	0	0.023	-0.024	4.895	0.507	0.603	-0.001	-0.002	-0.093	0.000
27	R	56	MET	0	-0.074	-0.029	8.021	-0.083	-0.083	0.000	0.000	0.000	0.000
28	R	57	GLU	-1	-0.859	-0.932	6.334	1.617	1.617	0.000	0.000	0.000	0.000
29	R	58	VAL	0	-0.013	-0.014	7.533	-0.105	-0.105	0.000	0.000	0.000	0.000
30	R	59	THR	0	0.001	0.010	7.112	-0.083	-0.083	0.000	0.000	0.000	0.000
31	R	60	HIS	0	0.050	0.036	9.592	-0.230	-0.230	0.000	0.000	0.000	0.000
32	R	61	VAL	0	-0.056	-0.041	11.094	0.182	0.182	0.000	0.000	0.000	0.000
33	R	62	SER	0	0.049	0.013	7.859	0.028	0.028	0.000	0.000	0.000	0.000
34	R	63	GLN	0	0.005	0.003	10.267	-0.134	-0.134	0.000	0.000	0.000	0.000
35	R	64	LEU	0	0.012	0.017	11.600	0.034	0.034	0.000	0.000	0.000	0.000
36	R	65	THR	0	-0.040	-0.035	13.512	0.066	0.066	0.000	0.000	0.000	0.000
37	R	66	TRP	0	0.004	0.014	14.216	-0.047	-0.047	0.000	0.000	0.000	0.000
38	R	67	ALA	0	-0.008	-0.008	16.741	0.040	0.040	0.000	0.000	0.000	0.000
39	R	68	ARG	0	0.065	0.023	18.490	-0.025	-0.025	0.000	0.000	0.000	0.000
40	R	69	HIS	1	0.906	0.957	16.755	0.025	0.025	0.000	0.000	0.000	0.000
41	R	70	GLY	0	0.113	0.044	20.354	-0.005	-0.005	0.000	0.000	0.000	0.000
42	R	71	GLU	-1	-0.906	-0.938	22.966	-0.021	-0.021	0.000	0.000	0.000	0.000
43	R	72	SER	0	-0.068	-0.043	20.779	-0.004	-0.004	0.000	0.000	0.000	0.000
44	R	73	GLY	0	-0.032	0.004	22.937	0.018	0.018	0.000	0.000	0.000	0.000
45	R	74	SER	0	-0.040	-0.046	22.339	-0.004	-0.004	0.000	0.000	0.000	0.000
46	R	75	MET	0	0.001	-0.007	20.481	0.005	0.005	0.000	0.000	0.000	0.000
47	R	76	ALA	0	0.018	0.035	22.225	0.006	0.006	0.000	0.000	0.000	0.000
48	R	77	VAL	0	-0.034	-0.015	19.974	-0.020	-0.020	0.000	0.000	0.000	0.000
49	R	78	PHE	0	0.035	0.020	16.259	-0.003	-0.003	0.000	0.000	0.000	0.000
50	R	79	HIS	0	-0.014	-0.014	17.546	0.015	0.015	0.000	0.000	0.000	0.000
51	R	80	GLN	0	-0.021	-0.011	17.123	0.001	0.001	0.000	0.000	0.000	0.000
52	R	81	THR	0	-0.005	0.002	16.616	0.001	0.001	0.000	0.000	0.000	0.000
53	R	82	GLN	0	0.002	-0.002	18.795	0.010	0.010	0.000	0.000	0.000	0.000
54	R	83	GLY	0	0.025	0.021	21.441	0.001	0.001	0.000	0.000	0.000	0.000
55	R	84	PRO	0	0.013	-0.006	21.339	0.002	0.002	0.000	0.000	0.000	0.000
56	R	85	SER	0	-0.044	-0.010	21.988	0.016	0.016	0.000	0.000	0.000	0.000
57	R	86	TYR	0	0.020	-0.004	22.521	-0.024	-0.024	0.000	0.000	0.000	0.000
58	R	87	SER	0	0.031	0.028	24.490	0.017	0.017	0.000	0.000	0.000	0.000
59	R	88	GLU	-1	-0.871	-0.924	26.785	-0.048	-0.048	0.000	0.000	0.000	0.000
60	R	89	SER	0	-0.062	-0.053	26.483	0.000	0.000	0.000	0.000	0.000	0.000
61	R	90	LYN	0	0.002	0.017	27.685	-0.013	-0.013	0.000	0.000	0.000	0.000
62	R	91	ARG	1	0.842	0.924	29.640	0.091	0.091	0.000	0.000	0.000	0.000
63	R	92	LEU	0	0.053	0.024	25.149	0.003	0.003	0.000	0.000	0.000	0.000
64	R	93	GLU	-1	-0.946	-0.983	24.050	-0.206	-0.206	0.000	0.000	0.000	0.000
65	R	94	PHE	0	0.013	-0.006	19.493	-0.012	-0.012	0.000	0.000	0.000	0.000
66	R	95	VAL	0	-0.011	-0.004	17.898	0.020	0.020	0.000	0.000	0.000	0.000
67	R	96	ALA	0	0.029	0.041	14.724	-0.048	-0.048	0.000	0.000	0.000	0.000
68	R	97	ALA	0	-0.023	-0.029	16.714	0.038	0.038	0.000	0.000	0.000	0.000
69	R	98	ARG	1	0.900	0.960	16.952	0.040	0.040	0.000	0.000	0.000	0.000
70	R	99	LEU	0	-0.045	-0.041	17.944	0.014	0.014	0.000	0.000	0.000	0.000
71	R	100	GLY	0	0.031	0.023	19.904	0.010	0.010	0.000	0.000	0.000	0.000
72	R	101	ALA	0	-0.069	-0.033	15.071	0.035	0.035	0.000	0.000	0.000	0.000
73	R	102	GLU	-1	-0.830	-0.902	13.389	-0.360	-0.360	0.000	0.000	0.000	0.000
74	R	103	LEU	0	-0.040	-0.018	8.286	0.004	0.004	0.000	0.000	0.000	0.000
75	R	104	ARG	0	-0.008	-0.022	10.566	-0.169	-0.169	0.000	0.000	0.000	0.000
76	R	105	ASP	-1	-0.767	-0.888	7.900	-1.802	-1.802	0.000	0.000	0.000	0.000
77	R	106	ALA	0	-0.023	-0.007	10.646	0.044	0.044	0.000	0.000	0.000	0.000
78	R	107	SER	0	-0.006	0.006	13.435	-0.084	-0.084	0.000	0.000	0.000	0.000
79	R	108	LEU	0	0.043	0.020	15.628	0.061	0.061	0.000	0.000	0.000	0.000
80	R	109	ARG	1	0.816	0.933	18.800	0.207	0.207	0.000	0.000	0.000	0.000
81	R	110	MET	0	0.012	-0.007	21.911	0.038	0.038	0.000	0.000	0.000	0.000
82	R	111	PHE	0	-0.015	-0.007	23.863	0.005	0.005	0.000	0.000	0.000	0.000
83	R	112	GLY	0	0.057	0.009	27.577	0.004	0.004	0.000	0.000	0.000	0.000
84	R	113	LEU	0	-0.055	-0.031	29.207	0.007	0.007	0.000	0.000	0.000	0.000
85	R	114	ARG	1	0.830	0.919	29.976	0.104	0.104	0.000	0.000	0.000	0.000
86	R	115	VAL	0	-0.026	-0.016	29.302	-0.010	-0.010	0.000	0.000	0.000	0.000
87	R	116	GLU	-1	-0.824	-0.903	26.216	-0.092	-0.092	0.000	0.000	0.000	0.000
88	R	117	ASP	-1	-0.927	-0.987	25.318	-0.147	-0.147	0.000	0.000	0.000	0.000
89	R	118	GLU	-1	-0.805	-0.879	19.877	-0.283	-0.283	0.000	0.000	0.000	0.000
90	R	119	GLY	0	-0.017	0.004	22.673	0.014	0.014	0.000	0.000	0.000	0.000
91	R	120	SER	0	-0.025	-0.060	19.130	0.016	0.016	0.000	0.000	0.000	0.000
92	R	121	TYR	0	-0.032	-0.005	17.300	0.018	0.018	0.000	0.000	0.000	0.000
93	R	122	THR	0	-0.015	-0.019	12.391	0.001	0.001	0.000	0.000	0.000	0.000
94	R	124	LEU	0	-0.044	-0.004	10.373	0.016	0.016	0.000	0.000	0.000	0.000
95	R	125	PHE	0	0.075	0.032	7.533	-0.085	-0.085	0.000	0.000	0.000	0.000
96	R	126	VAL	0	-0.009	-0.011	9.418	0.196	0.196	0.000	0.000	0.000	0.000
97	R	127	THR	0	-0.062	-0.035	7.298	0.056	0.056	0.000	0.000	0.000	0.000
98	R	128	PHE	0	0.046	0.028	10.213	-0.058	-0.058	0.000	0.000	0.000	0.000
99	R	129	PRO	0	0.018	0.016	7.011	-0.081	-0.081	0.000	0.000	0.000	0.000
100	R	130	GLN	0	0.009	-0.009	6.631	0.847	0.847	0.000	0.000	0.000	0.000
101	R	131	GLY	0	0.012	0.005	5.820	-0.173	-0.173	0.000	0.000	0.000	0.000
102	R	132	SER	0	-0.029	-0.006	6.671	-0.415	-0.415	0.000	0.000	0.000	0.000
103	R	133	ARG	1	0.870	0.927	3.729	-2.418	-2.194	0.000	-0.041	-0.184	0.000
104	R	134	SER	0	-0.028	-0.054	6.376	0.173	0.173	0.000	0.000	0.000	0.000
105	R	135	VAL	0	-0.011	0.009	7.296	0.154	0.154	0.000	0.000	0.000	0.000
106	R	136	ASP	-1	-0.932	-0.950	9.300	-0.210	-0.210	0.000	0.000	0.000	0.000
107	R	137	ILE	0	-0.050	-0.031	11.672	-0.058	-0.058	0.000	0.000	0.000	0.000
108	R	138	TRP	0	0.002	0.031	13.827	0.008	0.008	0.000	0.000	0.000	0.000
109	R	139	LEU	0	-0.087	-0.051	16.821	0.000	0.000	0.000	0.000	0.000	0.000
110	R	140	ARG	1	0.849	0.923	19.665	0.338	0.338	0.000	0.000	0.000	0.000
111	R	141	VAL	0	0.087	0.058	23.007	-0.004	-0.004	0.000	0.000	0.000	0.000
112	R	142	LEU	0	-0.035	-0.026	25.747	0.009	0.009	0.000	0.000	0.000	0.000
113	R	143	ALA	0	0.022	0.024	29.541	-0.003	-0.003	0.000	0.000	0.000	0.000
114	R	144	LYS	1	0.890	0.934	32.599	0.124	0.124	0.000	0.000	0.000	0.000
115	R	145	PRO	0	0.040	0.037	35.231	0.002	0.002	0.000	0.000	0.000	0.000
116	R	146	GLN	0	-0.039	-0.001	39.011	-0.004	-0.004	0.000	0.000	0.000	0.000
117	R	147	ASN	0	0.011	-0.007	41.634	-0.002	-0.002	0.000	0.000	0.000	0.000
118	R	148	THR	0	-0.003	0.005	44.637	0.001	0.001	0.000	0.000	0.000	0.000
119	R	149	ALA	0	0.041	-0.014	48.416	0.000	0.000	0.000	0.000	0.000	0.000
120	R	150	GLU	-1	-0.807	-0.860	51.004	-0.056	-0.056	0.000	0.000	0.000	0.000
121	R	151	VAL	0	0.011	0.027	54.788	0.000	0.000	0.000	0.000	0.000	0.000
122	R	152	GLN	0	-0.031	-0.029	56.569	0.003	0.003	0.000	0.000	0.000	0.000
123	R	153	LYS	1	0.985	0.966	60.122	0.041	0.041	0.000	0.000	0.000	0.000
124	R	154	VAL	0	-0.039	0.002	63.286	0.001	0.001	0.000	0.000	0.000	0.000
125	R	155	GLN	0	0.029	0.026	63.790	0.000	0.000	0.000	0.000	0.000	0.000
126	R	156	LEU	0	0.020	0.014	66.985	0.001	0.001	0.000	0.000	0.000	0.000
127	R	157	THR	0	-0.017	-0.010	68.621	-0.001	-0.001	0.000	0.000	0.000	0.000
128	R	158	GLY	0	0.022	0.005	67.295	0.001	0.001	0.000	0.000	0.000	0.000
129	R	159	GLU	-1	-0.925	-0.966	62.945	-0.034	-0.034	0.000	0.000	0.000	0.000
130	R	160	PRO	0	-0.055	-0.003	59.319	-0.001	-0.001	0.000	0.000	0.000	0.000
131	R	161	VAL	0	-0.012	-0.018	56.276	0.000	0.000	0.000	0.000	0.000	0.000
132	R	162	PRO	0	-0.004	0.039	58.613	0.000	0.000	0.000	0.000	0.000	0.000
133	R	163	MET	0	-0.044	-0.027	54.849	0.000	0.000	0.000	0.000	0.000	0.000
134	R	164	ALA	0	0.042	0.003	52.930	-0.001	-0.001	0.000	0.000	0.000	0.000
135	R	165	ARG	1	0.824	0.915	50.911	0.057	0.057	0.000	0.000	0.000	0.000
136	R	166	CYS	0	-0.035	0.015	47.288	-0.002	-0.002	0.000	0.000	0.000	0.000
137	R	167	VAL	0	-0.002	-0.002	46.087	0.000	0.000	0.000	0.000	0.000	0.000
138	R	168	SER	0	-0.013	-0.023	40.791	-0.005	-0.005	0.000	0.000	0.000	0.000
139	R	169	THR	0	0.023	-0.013	42.238	0.000	0.000	0.000	0.000	0.000	0.000
140	R	170	GLY	0	0.055	0.019	41.108	-0.004	-0.004	0.000	0.000	0.000	0.000
141	R	171	GLY	0	0.021	0.017	37.272	-0.004	-0.004	0.000	0.000	0.000	0.000
142	R	172	ARG	1	0.950	0.980	30.595	0.122	0.122	0.000	0.000	0.000	0.000
143	R	173	PRO	0	-0.026	-0.014	31.113	0.006	0.006	0.000	0.000	0.000	0.000
144	R	174	PRO	0	-0.006	0.004	33.816	0.001	0.001	0.000	0.000	0.000	0.000
145	R	175	ALA	0	0.009	0.020	36.445	-0.005	-0.005	0.000	0.000	0.000	0.000
146	R	176	GLN	0	-0.037	-0.018	37.127	0.003	0.003	0.000	0.000	0.000	0.000
147	R	177	ILE	0	0.007	-0.003	41.044	-0.004	-0.004	0.000	0.000	0.000	0.000
148	R	178	THR	0	-0.011	0.010	42.749	0.003	0.003	0.000	0.000	0.000	0.000
149	R	179	TRP	0	0.039	0.002	45.354	-0.001	-0.001	0.000	0.000	0.000	0.000
150	R	180	HIS	0	0.032	0.016	45.474	0.002	0.002	0.000	0.000	0.000	0.000
151	R	181	SER	0	0.010	0.019	50.806	0.000	0.000	0.000	0.000	0.000	0.000
152	R	182	ASP	-1	-0.848	-0.921	54.231	-0.053	-0.053	0.000	0.000	0.000	0.000
153	R	183	LEU	0	-0.015	0.004	56.276	0.001	0.001	0.000	0.000	0.000	0.000
154	R	184	GLY	0	0.015	-0.005	54.204	0.001	0.001	0.000	0.000	0.000	0.000
155	R	185	GLY	0	-0.018	0.002	54.812	0.000	0.000	0.000	0.000	0.000	0.000
156	R	186	MET	0	-0.019	-0.014	54.408	0.001	0.001	0.000	0.000	0.000	0.000
157	R	187	PRO	0	-0.017	0.016	52.418	-0.002	-0.002	0.000	0.000	0.000	0.000
158	R	188	GLN	0	-0.015	-0.017	52.649	0.000	0.000	0.000	0.000	0.000	0.000
159	R	189	THR	0	0.037	0.000	48.848	0.000	0.000	0.000	0.000	0.000	0.000
160	R	190	SER	0	-0.009	0.017	49.011	-0.002	-0.002	0.000	0.000	0.000	0.000
161	R	191	GLN	0	0.046	0.018	45.342	-0.001	-0.001	0.000	0.000	0.000	0.000
162	R	192	VAL	0	0.054	0.030	47.086	0.003	0.003	0.000	0.000	0.000	0.000
163	R	193	PRO	0	-0.009	0.000	43.729	-0.004	-0.004	0.000	0.000	0.000	0.000
164	R	194	GLY	0	-0.005	-0.004	43.528	-0.002	-0.002	0.000	0.000	0.000	0.000
165	R	195	PHE	0	-0.034	-0.019	44.042	0.002	0.002	0.000	0.000	0.000	0.000
166	R	196	LEU	0	-0.033	-0.008	39.276	0.000	0.000	0.000	0.000	0.000	0.000
167	R	197	SER	0	0.017	0.002	42.352	0.000	0.000	0.000	0.000	0.000	0.000
168	R	198	GLY	0	0.036	0.025	40.420	0.002	0.002	0.000	0.000	0.000	0.000
169	R	199	THR	0	-0.007	-0.006	37.370	-0.002	-0.002	0.000	0.000	0.000	0.000
170	R	200	VAL	0	-0.043	-0.023	35.809	-0.004	-0.004	0.000	0.000	0.000	0.000
171	R	201	THR	0	-0.015	-0.003	38.284	0.006	0.006	0.000	0.000	0.000	0.000
172	R	202	VAL	0	-0.011	0.015	40.198	0.004	0.004	0.000	0.000	0.000	0.000
173	R	203	THR	0	-0.018	-0.007	41.631	0.003	0.003	0.000	0.000	0.000	0.000
174	R	204	SER	0	0.005	-0.015	44.262	-0.002	-0.002	0.000	0.000	0.000	0.000
175	R	205	LEU	0	0.008	0.005	44.307	0.001	0.001	0.000	0.000	0.000	0.000
176	R	206	TRP	0	0.007	-0.009	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
177	R	207	ILE	0	0.010	0.020	51.537	0.001	0.001	0.000	0.000	0.000	0.000
178	R	208	LEU	0	-0.034	-0.038	53.603	0.001	0.001	0.000	0.000	0.000	0.000
179	R	209	VAL	0	-0.010	-0.019	56.491	0.001	0.001	0.000	0.000	0.000	0.000
180	R	210	PRO	0	0.043	0.026	58.557	0.001	0.001	0.000	0.000	0.000	0.000
181	R	211	SER	0	0.015	-0.021	62.177	-0.001	-0.001	0.000	0.000	0.000	0.000
182	R	212	SER	0	-0.023	-0.009	65.068	0.000	0.000	0.000	0.000	0.000	0.000
183	R	213	GLN	0	-0.042	-0.046	67.058	0.001	0.001	0.000	0.000	0.000	0.000
184	R	214	VAL	0	-0.018	-0.004	62.856	-0.001	-0.001	0.000	0.000	0.000	0.000
185	R	215	ASP	-1	-0.819	-0.919	63.700	-0.041	-0.041	0.000	0.000	0.000	0.000
186	R	216	GLY	0	0.012	0.014	62.193	0.000	0.000	0.000	0.000	0.000	0.000
187	R	217	LYS	1	0.779	0.870	57.549	0.050	0.050	0.000	0.000	0.000	0.000
188	R	218	GLN	0	0.020	0.003	53.066	0.001	0.001	0.000	0.000	0.000	0.000
189	R	219	VAL	0	-0.007	0.006	52.323	0.001	0.001	0.000	0.000	0.000	0.000
190	R	220	THR	0	-0.002	-0.017	48.718	0.000	0.000	0.000	0.000	0.000	0.000
191	R	222	LYS	1	0.823	0.888	39.329	0.097	0.097	0.000	0.000	0.000	0.000
192	R	223	VAL	0	0.005	-0.015	39.906	0.001	0.001	0.000	0.000	0.000	0.000
193	R	224	GLU	-1	-0.754	-0.857	36.299	-0.112	-0.112	0.000	0.000	0.000	0.000
194	R	225	HIS	1	0.819	0.865	33.655	0.131	0.131	0.000	0.000	0.000	0.000
195	R	226	GLH	0	0.055	0.042	29.438	-0.002	-0.002	0.000	0.000	0.000	0.000
196	R	227	SER	0	-0.064	-0.043	30.253	-0.007	-0.007	0.000	0.000	0.000	0.000
197	R	228	PHE	0	-0.010	-0.013	32.223	0.005	0.005	0.000	0.000	0.000	0.000
198	R	229	GLU	-1	-0.894	-0.931	32.344	-0.143	-0.143	0.000	0.000	0.000	0.000
199	R	230	LYS	1	0.969	0.995	33.374	0.111	0.111	0.000	0.000	0.000	0.000
200	R	231	PRO	0	0.001	-0.008	36.310	0.003	0.003	0.000	0.000	0.000	0.000
201	R	232	GLN	0	-0.044	-0.011	38.461	0.002	0.002	0.000	0.000	0.000	0.000
202	R	233	LEU	0	-0.006	-0.007	41.631	0.001	0.001	0.000	0.000	0.000	0.000
203	R	234	LEU	0	-0.019	0.007	45.138	0.000	0.000	0.000	0.000	0.000	0.000
204	R	235	THR	0	0.012	-0.009	48.532	0.000	0.000	0.000	0.000	0.000	0.000
205	R	236	VAL	0	-0.032	-0.005	51.995	0.000	0.000	0.000	0.000	0.000	0.000
206	R	237	SER	0	0.065	0.039	55.671	-0.001	-0.001	0.000	0.000	0.000	0.000
207	R	238	LEU	0	-0.061	-0.048	57.404	-0.001	-0.001	0.000	0.000	0.000	0.000
208	R	239	THR	0	0.002	0.000	60.892	0.000	0.000	0.000	0.000	0.000	0.000
209	R	240	VAL	0	0.020	0.032	64.415	0.000	0.000	0.000	0.000	0.000	0.000
210	R	241	TYR	0	-0.003	-0.015	67.603	0.000	0.000	0.000	0.000	0.000	0.000
211	R	242	TYR	0	0.009	0.033	70.215	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:30:VAL)