FMO DATABASE

FMODB ID: VKR31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2070291.394434
FMO2-HF: Nuclear repulsion	1987883.892587
FMO2-HF: Total energy	-82407.501847
FMO2-MP2: Total energy	-82646.759816

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.
-8.809	-3.937	2.756	-2.84	-4.787	-0.005

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 : 0.003 / q_NPA : -0.008

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	-0.089	-0.085	3.871	-2.210	0.352	-0.013	-1.283	-1.267	0.002
4	R	33	ALA	0	-0.076	-0.106	6.666	0.125	0.125	0.000	0.000	0.000	0.000
5	R	34	PRO	0	-0.047	-0.011	10.271	0.106	0.106	0.000	0.000	0.000	0.000
6	R	35	THR	0	-0.022	0.000	12.471	0.062	0.062	0.000	0.000	0.000	0.000
7	R	36	GLN	0	0.087	-0.011	13.912	0.080	0.080	0.000	0.000	0.000	0.000
8	R	37	VAL	0	0.002	-0.001	17.797	0.029	0.029	0.000	0.000	0.000	0.000
9	R	38	PRO	0	-0.010	0.060	20.571	0.018	0.018	0.000	0.000	0.000	0.000
10	R	39	GLY	0	0.059	-0.002	24.397	-0.012	-0.012	0.000	0.000	0.000	0.000
11	R	40	PHE	0	-0.090	-0.065	26.082	0.011	0.011	0.000	0.000	0.000	0.000
12	R	41	LEU	0	0.040	0.005	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
13	R	42	GLY	0	-0.029	0.037	32.080	-0.003	-0.003	0.000	0.000	0.000	0.000
14	R	43	ASP	-1	-0.780	-0.819	28.741	-0.133	-0.133	0.000	0.000	0.000	0.000
15	R	44	SER	0	-0.061	-0.093	28.732	0.006	0.006	0.000	0.000	0.000	0.000
16	R	45	VAL	0	-0.121	-0.061	24.776	-0.003	-0.003	0.000	0.000	0.000	0.000
17	R	46	THR	0	-0.035	0.018	20.178	0.003	0.003	0.000	0.000	0.000	0.000
18	R	47	LEU	0	0.015	-0.003	17.545	-0.013	-0.013	0.000	0.000	0.000	0.000
19	R	48	PRO	0	0.016	0.006	13.865	0.021	0.021	0.000	0.000	0.000	0.000
20	R	49	CYS	0	0.002	-0.009	10.101	-0.061	-0.061	0.000	0.000	0.000	0.000
21	R	50	TYR	0	-0.057	-0.018	8.737	0.245	0.245	0.000	0.000	0.000	0.000
22	R	51	LEU	0	0.240	0.237	2.298	-1.889	-1.152	0.752	-0.329	-1.160	-0.005
23	R	52	GLN	0	-0.030	0.018	4.370	0.819	1.003	-0.001	-0.021	-0.162	0.000
24	R	53	VAL	0	0.021	0.003	3.448	-2.246	-1.756	0.016	-0.229	-0.277	-0.002
25	R	54	PRO	0	-0.081	-0.014	2.044	-0.234	-0.066	1.960	-0.774	-1.353	-0.001
26	R	55	ASN	0	0.070	-0.015	5.318	0.699	0.789	-0.001	0.000	-0.088	0.000
27	R	56	MET	0	-0.109	-0.043	8.055	-0.052	-0.052	0.000	0.000	0.000	0.000
28	R	57	GLU	-1	-0.835	-0.924	6.106	1.637	1.637	0.000	0.000	0.000	0.000
29	R	58	VAL	0	-0.022	-0.020	7.518	-0.283	-0.283	0.000	0.000	0.000	0.000
30	R	59	THR	0	-0.007	0.008	6.774	-0.082	-0.082	0.000	0.000	0.000	0.000
31	R	60	HIS	0	0.032	0.066	9.273	-0.244	-0.244	0.000	0.000	0.000	0.000
32	R	61	VAL	0	-0.018	-0.050	10.238	0.250	0.250	0.000	0.000	0.000	0.000
33	R	62	SER	0	0.004	-0.029	7.936	0.017	0.017	0.000	0.000	0.000	0.000
34	R	63	GLN	0	-0.032	-0.016	10.313	-0.156	-0.156	0.000	0.000	0.000	0.000
35	R	64	LEU	0	0.026	0.013	11.826	0.042	0.042	0.000	0.000	0.000	0.000
36	R	65	THR	0	0.032	-0.009	13.270	0.044	0.044	0.000	0.000	0.000	0.000
37	R	66	TRP	0	-0.020	0.002	14.120	-0.040	-0.040	0.000	0.000	0.000	0.000
38	R	67	ALA	0	-0.009	0.001	16.517	0.026	0.026	0.000	0.000	0.000	0.000
39	R	68	ARG	0	0.061	-0.002	18.597	-0.019	-0.019	0.000	0.000	0.000	0.000
40	R	69	HIS	1	0.970	0.999	16.871	-0.027	-0.027	0.000	0.000	0.000	0.000
41	R	70	GLY	0	0.163	-0.028	20.621	-0.006	-0.006	0.000	0.000	0.000	0.000
42	R	71	GLU	-1	-0.937	-0.879	22.964	0.011	0.011	0.000	0.000	0.000	0.000
43	R	72	SER	0	-0.097	-0.063	19.600	-0.002	-0.002	0.000	0.000	0.000	0.000
44	R	73	GLY	0	-0.064	0.046	22.234	0.019	0.019	0.000	0.000	0.000	0.000
45	R	74	SER	0	0.000	-0.049	22.367	-0.009	-0.009	0.000	0.000	0.000	0.000
46	R	75	MET	0	-0.069	-0.039	20.306	0.016	0.016	0.000	0.000	0.000	0.000
47	R	76	ALA	0	0.008	0.037	21.967	0.002	0.002	0.000	0.000	0.000	0.000
48	R	77	VAL	0	-0.031	-0.005	19.398	-0.019	-0.019	0.000	0.000	0.000	0.000
49	R	78	PHE	0	-0.014	-0.023	16.450	-0.009	-0.009	0.000	0.000	0.000	0.000
50	R	79	HIS	0	0.053	0.048	16.378	0.033	0.033	0.000	0.000	0.000	0.000
51	R	80	GLN	0	0.015	-0.002	16.854	-0.016	-0.016	0.000	0.000	0.000	0.000
52	R	81	THR	0	-0.027	-0.034	16.430	0.025	0.025	0.000	0.000	0.000	0.000
53	R	82	GLN	0	0.018	0.010	18.202	0.019	0.019	0.000	0.000	0.000	0.000
54	R	83	GLY	0	-0.026	-0.007	20.839	-0.004	-0.004	0.000	0.000	0.000	0.000
55	R	84	PRO	0	0.020	0.024	20.770	0.004	0.004	0.000	0.000	0.000	0.000
56	R	85	SER	0	-0.023	-0.010	21.753	0.006	0.006	0.000	0.000	0.000	0.000
57	R	86	TYR	0	0.013	-0.010	22.295	-0.017	-0.017	0.000	0.000	0.000	0.000
58	R	87	SER	0	0.056	0.045	24.082	0.014	0.014	0.000	0.000	0.000	0.000
59	R	88	GLU	-1	-0.897	-0.930	26.497	-0.020	-0.020	0.000	0.000	0.000	0.000
60	R	89	SER	0	-0.103	-0.084	26.495	-0.002	-0.002	0.000	0.000	0.000	0.000
61	R	90	LYN	0	0.078	0.054	27.278	-0.009	-0.009	0.000	0.000	0.000	0.000
62	R	91	ARG	1	0.829	0.912	28.776	0.062	0.062	0.000	0.000	0.000	0.000
63	R	92	LEU	0	0.049	0.033	25.257	0.003	0.003	0.000	0.000	0.000	0.000
64	R	93	GLU	-1	-0.920	-0.991	24.493	-0.166	-0.166	0.000	0.000	0.000	0.000
65	R	94	PHE	0	0.028	0.018	19.554	-0.014	-0.014	0.000	0.000	0.000	0.000
66	R	95	VAL	0	-0.021	-0.023	17.938	0.009	0.009	0.000	0.000	0.000	0.000
67	R	96	ALA	0	-0.020	0.024	14.924	-0.020	-0.020	0.000	0.000	0.000	0.000
68	R	97	ALA	0	-0.034	-0.033	17.045	0.029	0.029	0.000	0.000	0.000	0.000
69	R	98	ARG	1	0.977	0.991	16.887	-0.035	-0.035	0.000	0.000	0.000	0.000
70	R	99	LEU	0	-0.070	-0.034	18.201	0.004	0.004	0.000	0.000	0.000	0.000
71	R	100	GLY	0	0.012	0.000	19.610	-0.001	-0.001	0.000	0.000	0.000	0.000
72	R	101	ALA	0	-0.070	-0.035	14.912	0.039	0.039	0.000	0.000	0.000	0.000
73	R	102	GLU	-1	-0.858	-0.925	12.505	-0.353	-0.353	0.000	0.000	0.000	0.000
74	R	103	LEU	0	-0.071	-0.028	8.001	-0.003	-0.003	0.000	0.000	0.000	0.000
75	R	104	ARG	0	-0.018	-0.041	9.667	-0.190	-0.190	0.000	0.000	0.000	0.000
76	R	105	ASP	-1	-0.704	-0.853	8.073	-1.757	-1.757	0.000	0.000	0.000	0.000
77	R	106	ALA	0	-0.032	0.011	10.628	0.085	0.085	0.000	0.000	0.000	0.000
78	R	107	SER	0	-0.016	0.003	13.044	-0.090	-0.090	0.000	0.000	0.000	0.000
79	R	108	LEU	0	0.023	0.006	15.465	0.040	0.040	0.000	0.000	0.000	0.000
80	R	109	ARG	1	0.920	0.998	18.820	0.177	0.177	0.000	0.000	0.000	0.000
81	R	110	MET	0	-0.028	-0.060	21.876	0.031	0.031	0.000	0.000	0.000	0.000
82	R	111	PHE	0	0.026	0.018	24.240	-0.001	-0.001	0.000	0.000	0.000	0.000
83	R	112	GLY	0	0.126	0.014	27.885	0.003	0.003	0.000	0.000	0.000	0.000
84	R	113	LEU	0	-0.099	-0.079	29.089	0.006	0.006	0.000	0.000	0.000	0.000
85	R	114	ARG	1	0.797	0.900	29.719	0.079	0.079	0.000	0.000	0.000	0.000
86	R	115	VAL	0	-0.035	-0.023	29.225	-0.008	-0.008	0.000	0.000	0.000	0.000
87	R	116	GLU	-1	-0.826	-0.890	25.815	-0.067	-0.067	0.000	0.000	0.000	0.000
88	R	117	ASP	-1	-0.940	-1.002	25.163	-0.117	-0.117	0.000	0.000	0.000	0.000
89	R	118	GLU	-1	-0.849	-0.846	20.168	-0.236	-0.236	0.000	0.000	0.000	0.000
90	R	119	GLY	0	0.015	-0.014	21.928	0.011	0.011	0.000	0.000	0.000	0.000
91	R	120	SER	0	-0.025	-0.079	18.588	0.017	0.017	0.000	0.000	0.000	0.000
92	R	121	TYR	0	0.000	0.007	17.229	0.036	0.036	0.000	0.000	0.000	0.000
93	R	122	THR	0	0.053	0.027	11.957	0.009	0.009	0.000	0.000	0.000	0.000
94	R	124	LEU	0	-0.011	-0.014	9.971	0.017	0.017	0.000	0.000	0.000	0.000
95	R	125	PHE	0	0.019	0.002	7.248	-0.040	-0.040	0.000	0.000	0.000	0.000
96	R	126	VAL	0	0.003	0.009	9.126	0.222	0.222	0.000	0.000	0.000	0.000
97	R	127	THR	0	-0.046	-0.022	7.095	0.032	0.032	0.000	0.000	0.000	0.000
98	R	128	PHE	0	0.040	0.030	9.902	-0.051	-0.051	0.000	0.000	0.000	0.000
99	R	129	PRO	0	0.003	0.014	6.643	-0.005	-0.005	0.000	0.000	0.000	0.000
100	R	130	GLN	0	0.020	-0.003	6.260	0.964	0.964	0.000	0.000	0.000	0.000
101	R	131	GLY	0	0.034	0.023	5.915	-0.058	-0.058	0.000	0.000	0.000	0.000
102	R	132	SER	0	-0.079	-0.032	6.548	-0.472	-0.472	0.000	0.000	0.000	0.000
103	R	133	ARG	1	0.962	0.962	2.991	-4.086	-3.445	0.043	-0.204	-0.480	0.001
104	R	134	SER	0	-0.127	-0.080	6.196	0.066	0.066	0.000	0.000	0.000	0.000
105	R	135	VAL	0	0.021	0.015	7.104	0.135	0.135	0.000	0.000	0.000	0.000
106	R	136	ASP	-1	-0.962	-0.992	9.091	-0.195	-0.195	0.000	0.000	0.000	0.000
107	R	137	ILE	0	-0.037	0.020	11.673	-0.083	-0.083	0.000	0.000	0.000	0.000
108	R	138	TRP	0	0.029	0.027	14.285	0.030	0.030	0.000	0.000	0.000	0.000
109	R	139	LEU	0	-0.179	-0.057	16.658	-0.013	-0.013	0.000	0.000	0.000	0.000
110	R	140	ARG	1	0.865	0.903	19.598	0.316	0.316	0.000	0.000	0.000	0.000
111	R	141	VAL	0	0.153	0.093	22.914	-0.003	-0.003	0.000	0.000	0.000	0.000
112	R	142	LEU	0	-0.020	-0.016	25.620	0.015	0.015	0.000	0.000	0.000	0.000
113	R	143	ALA	0	0.056	0.032	29.442	-0.007	-0.007	0.000	0.000	0.000	0.000
114	R	144	LYS	1	0.876	0.953	32.750	0.112	0.112	0.000	0.000	0.000	0.000
115	R	145	PRO	0	0.009	0.085	35.745	0.002	0.002	0.000	0.000	0.000	0.000
116	R	146	GLN	0	-0.030	-0.029	39.492	-0.003	-0.003	0.000	0.000	0.000	0.000
117	R	147	ASN	0	0.036	0.031	42.280	0.000	0.000	0.000	0.000	0.000	0.000
118	R	148	THR	0	0.036	0.020	44.974	0.001	0.001	0.000	0.000	0.000	0.000
119	R	149	ALA	0	0.056	-0.032	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
120	R	150	GLU	-1	-0.852	-0.896	51.132	-0.052	-0.052	0.000	0.000	0.000	0.000
121	R	151	VAL	0	0.048	0.040	54.856	0.000	0.000	0.000	0.000	0.000	0.000
122	R	152	GLN	0	0.006	0.000	57.343	0.002	0.002	0.000	0.000	0.000	0.000
123	R	153	LYS	1	0.981	0.963	60.208	0.037	0.037	0.000	0.000	0.000	0.000
124	R	154	VAL	0	-0.023	-0.001	63.469	0.000	0.000	0.000	0.000	0.000	0.000
125	R	155	GLN	0	0.041	0.025	64.413	0.000	0.000	0.000	0.000	0.000	0.000
126	R	156	LEU	0	0.017	0.024	67.639	0.001	0.001	0.000	0.000	0.000	0.000
127	R	157	THR	0	-0.010	0.002	68.428	-0.001	-0.001	0.000	0.000	0.000	0.000
128	R	158	GLY	0	0.052	-0.006	67.314	0.001	0.001	0.000	0.000	0.000	0.000
129	R	159	GLU	-1	-0.997	-1.007	63.415	-0.031	-0.031	0.000	0.000	0.000	0.000
130	R	160	PRO	0	-0.061	-0.005	59.410	-0.001	-0.001	0.000	0.000	0.000	0.000
131	R	161	VAL	0	0.008	-0.023	56.259	0.000	0.000	0.000	0.000	0.000	0.000
132	R	162	PRO	0	-0.042	0.048	58.355	0.000	0.000	0.000	0.000	0.000	0.000
133	R	163	MET	0	0.002	0.021	55.577	0.001	0.001	0.000	0.000	0.000	0.000
134	R	164	ALA	0	-0.035	-0.039	53.171	-0.001	-0.001	0.000	0.000	0.000	0.000
135	R	165	ARG	1	0.790	0.916	51.203	0.052	0.052	0.000	0.000	0.000	0.000
136	R	166	CYS	0	-0.009	0.058	47.843	-0.002	-0.002	0.000	0.000	0.000	0.000
137	R	167	VAL	0	-0.018	-0.037	46.556	0.001	0.001	0.000	0.000	0.000	0.000
138	R	168	SER	0	-0.063	-0.036	41.536	-0.005	-0.005	0.000	0.000	0.000	0.000
139	R	169	THR	0	0.077	0.001	43.297	0.003	0.003	0.000	0.000	0.000	0.000
140	R	170	GLY	0	0.056	0.006	41.297	-0.003	-0.003	0.000	0.000	0.000	0.000
141	R	171	GLY	0	0.002	-0.032	37.689	-0.003	-0.003	0.000	0.000	0.000	0.000
142	R	172	ARG	1	0.953	0.955	31.210	0.107	0.107	0.000	0.000	0.000	0.000
143	R	173	PRO	0	-0.073	-0.038	31.345	0.005	0.005	0.000	0.000	0.000	0.000
144	R	174	PRO	0	-0.008	0.006	34.042	0.000	0.000	0.000	0.000	0.000	0.000
145	R	175	ALA	0	-0.022	0.001	36.521	-0.005	-0.005	0.000	0.000	0.000	0.000
146	R	176	GLN	0	-0.009	-0.021	37.812	0.001	0.001	0.000	0.000	0.000	0.000
147	R	177	ILE	0	0.028	0.004	41.644	-0.005	-0.005	0.000	0.000	0.000	0.000
148	R	178	THR	0	-0.038	-0.004	43.653	0.002	0.002	0.000	0.000	0.000	0.000
149	R	179	TRP	0	0.069	0.014	45.917	0.000	0.000	0.000	0.000	0.000	0.000
150	R	180	HIS	0	-0.024	0.008	45.670	0.002	0.002	0.000	0.000	0.000	0.000
151	R	181	SER	0	0.024	0.001	50.994	0.000	0.000	0.000	0.000	0.000	0.000
152	R	182	ASP	-1	-0.857	-0.908	54.303	-0.052	-0.052	0.000	0.000	0.000	0.000
153	R	183	LEU	0	0.007	0.016	56.368	0.000	0.000	0.000	0.000	0.000	0.000
154	R	184	GLY	0	0.012	-0.028	54.560	0.000	0.000	0.000	0.000	0.000	0.000
155	R	185	GLY	0	0.014	-0.008	54.889	0.000	0.000	0.000	0.000	0.000	0.000
156	R	186	MET	0	-0.026	0.010	54.415	0.001	0.001	0.000	0.000	0.000	0.000
157	R	187	PRO	0	-0.054	0.007	52.779	-0.002	-0.002	0.000	0.000	0.000	0.000
158	R	188	GLN	0	-0.022	-0.019	52.620	-0.001	-0.001	0.000	0.000	0.000	0.000
159	R	189	THR	0	0.081	0.016	49.409	-0.001	-0.001	0.000	0.000	0.000	0.000
160	R	190	SER	0	-0.031	0.007	49.735	-0.002	-0.002	0.000	0.000	0.000	0.000
161	R	191	GLN	0	0.040	0.008	45.563	-0.002	-0.002	0.000	0.000	0.000	0.000
162	R	192	VAL	0	0.060	0.016	46.757	0.003	0.003	0.000	0.000	0.000	0.000
163	R	193	PRO	0	0.022	0.044	43.718	-0.004	-0.004	0.000	0.000	0.000	0.000
164	R	194	GLY	0	-0.022	-0.060	44.245	0.001	0.001	0.000	0.000	0.000	0.000
165	R	195	PHE	0	0.011	0.018	43.564	0.003	0.003	0.000	0.000	0.000	0.000
166	R	196	LEU	0	-0.100	-0.058	39.783	0.000	0.000	0.000	0.000	0.000	0.000
167	R	197	SER	0	0.048	0.027	42.416	0.001	0.001	0.000	0.000	0.000	0.000
168	R	198	GLY	0	-0.031	0.014	40.628	0.003	0.003	0.000	0.000	0.000	0.000
169	R	199	THR	0	-0.011	-0.033	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
170	R	200	VAL	0	0.029	0.011	36.051	-0.003	-0.003	0.000	0.000	0.000	0.000
171	R	201	THR	0	-0.026	-0.012	38.776	0.004	0.004	0.000	0.000	0.000	0.000
172	R	202	VAL	0	-0.044	0.058	40.624	0.003	0.003	0.000	0.000	0.000	0.000
173	R	203	THR	0	-0.031	-0.005	42.135	0.002	0.002	0.000	0.000	0.000	0.000
174	R	204	SER	0	0.029	0.011	44.878	-0.002	-0.002	0.000	0.000	0.000	0.000
175	R	205	LEU	0	0.003	-0.010	44.357	0.000	0.000	0.000	0.000	0.000	0.000
176	R	206	TRP	0	-0.039	-0.007	48.467	-0.002	-0.002	0.000	0.000	0.000	0.000
177	R	207	ILE	0	0.032	0.014	51.550	0.002	0.002	0.000	0.000	0.000	0.000
178	R	208	LEU	0	-0.009	-0.046	53.925	0.001	0.001	0.000	0.000	0.000	0.000
179	R	209	VAL	0	0.010	0.000	56.930	0.001	0.001	0.000	0.000	0.000	0.000
180	R	210	PRO	0	0.021	0.016	59.042	0.001	0.001	0.000	0.000	0.000	0.000
181	R	211	SER	0	0.107	0.042	62.628	0.000	0.000	0.000	0.000	0.000	0.000
182	R	212	SER	0	-0.094	-0.030	65.118	-0.001	-0.001	0.000	0.000	0.000	0.000
183	R	213	GLN	0	-0.020	-0.036	67.225	0.001	0.001	0.000	0.000	0.000	0.000
184	R	214	VAL	0	-0.007	0.008	62.640	-0.001	-0.001	0.000	0.000	0.000	0.000
185	R	215	ASP	-1	-0.812	-0.914	63.779	-0.039	-0.039	0.000	0.000	0.000	0.000
186	R	216	GLY	0	0.012	0.006	62.465	0.000	0.000	0.000	0.000	0.000	0.000
187	R	217	LYS	1	0.844	0.912	58.329	0.049	0.049	0.000	0.000	0.000	0.000
188	R	218	GLN	0	-0.014	-0.015	53.648	0.001	0.001	0.000	0.000	0.000	0.000
189	R	219	VAL	0	0.005	-0.001	52.792	0.001	0.001	0.000	0.000	0.000	0.000
190	R	220	THR	0	-0.006	-0.017	49.003	-0.001	-0.001	0.000	0.000	0.000	0.000
191	R	222	LYS	1	0.875	1.003	39.581	0.094	0.094	0.000	0.000	0.000	0.000
192	R	223	VAL	0	-0.011	-0.034	40.476	0.002	0.002	0.000	0.000	0.000	0.000
193	R	224	GLU	-1	-0.842	-0.908	36.542	-0.113	-0.113	0.000	0.000	0.000	0.000
194	R	225	HIS	1	0.897	0.912	33.802	0.122	0.122	0.000	0.000	0.000	0.000
195	R	226	GLH	0	0.053	0.041	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
196	R	227	SER	0	-0.089	-0.062	30.958	-0.005	-0.005	0.000	0.000	0.000	0.000
197	R	228	PHE	0	-0.011	-0.009	32.838	0.003	0.003	0.000	0.000	0.000	0.000
198	R	229	GLU	-1	-0.881	-0.952	32.851	-0.140	-0.140	0.000	0.000	0.000	0.000
199	R	230	LYS	1	0.954	1.028	33.827	0.106	0.106	0.000	0.000	0.000	0.000
200	R	231	PRO	0	0.028	-0.014	36.531	0.004	0.004	0.000	0.000	0.000	0.000
201	R	232	GLN	0	-0.061	-0.017	38.922	0.004	0.004	0.000	0.000	0.000	0.000
202	R	233	LEU	0	0.019	-0.026	42.307	0.000	0.000	0.000	0.000	0.000	0.000
203	R	234	LEU	0	-0.036	-0.030	45.555	0.000	0.000	0.000	0.000	0.000	0.000
204	R	235	THR	0	0.010	-0.008	48.997	0.000	0.000	0.000	0.000	0.000	0.000
205	R	236	VAL	0	-0.024	-0.010	52.451	0.000	0.000	0.000	0.000	0.000	0.000
206	R	237	SER	0	0.065	0.050	56.145	0.000	0.000	0.000	0.000	0.000	0.000
207	R	238	LEU	0	-0.048	-0.052	57.996	-0.001	-0.001	0.000	0.000	0.000	0.000
208	R	239	THR	0	-0.015	-0.031	61.353	0.000	0.000	0.000	0.000	0.000	0.000
209	R	240	VAL	0	-0.005	0.036	64.713	0.001	0.001	0.000	0.000	0.000	0.000
210	R	241	TYR	0	-0.011	-0.030	67.821	0.000	0.000	0.000	0.000	0.000	0.000
211	R	242	TYR	0	0.004	0.044	70.544	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)