FMO DATABASE

FMODB ID: YNY52

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2078457.109986
FMO2-HF: Nuclear repulsion	1996056.685451
FMO2-HF: Total energy	-82400.424535
FMO2-MP2: Total energy	-82641.067684

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.
-8.853	-5.4	5.945	-2.93	-6.467	-0.008

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 : -0.002 / q_NPA : -0.030

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	-0.091	-0.091	3.831	-2.311	-0.113	-0.013	-1.061	-1.125	-0.003
4	R	33	ALA	0	-0.088	-0.092	6.903	0.411	0.411	0.000	0.000	0.000	0.000
5	R	34	PRO	0	-0.054	-0.009	10.463	0.046	0.046	0.000	0.000	0.000	0.000
6	R	35	THR	0	-0.051	-0.019	11.797	0.073	0.073	0.000	0.000	0.000	0.000
7	R	36	GLN	0	0.127	-0.052	14.199	0.060	0.060	0.000	0.000	0.000	0.000
8	R	37	VAL	0	-0.092	-0.056	18.034	0.005	0.005	0.000	0.000	0.000	0.000
9	R	38	PRO	0	-0.028	0.032	20.773	0.018	0.018	0.000	0.000	0.000	0.000
10	R	39	GLY	0	0.053	-0.005	24.576	-0.008	-0.008	0.000	0.000	0.000	0.000
11	R	40	PHE	0	-0.079	-0.063	26.203	0.000	0.000	0.000	0.000	0.000	0.000
12	R	41	LEU	0	0.024	0.012	30.007	0.001	0.001	0.000	0.000	0.000	0.000
13	R	42	GLY	0	-0.076	0.021	32.129	-0.005	-0.005	0.000	0.000	0.000	0.000
14	R	43	ASP	-1	-0.799	-0.850	29.368	-0.018	-0.018	0.000	0.000	0.000	0.000
15	R	44	SER	0	-0.047	0.000	28.806	0.001	0.001	0.000	0.000	0.000	0.000
16	R	45	VAL	0	-0.119	-0.084	24.743	-0.004	-0.004	0.000	0.000	0.000	0.000
17	R	46	THR	0	-0.228	-0.107	20.104	0.014	0.014	0.000	0.000	0.000	0.000
18	R	47	LEU	0	0.031	0.015	17.627	-0.028	-0.028	0.000	0.000	0.000	0.000
19	R	48	PRO	0	0.056	0.011	13.715	0.046	0.046	0.000	0.000	0.000	0.000
20	R	49	CYS	0	0.090	0.009	10.584	-0.057	-0.057	0.000	0.000	0.000	0.000
21	R	50	TYR	0	-0.018	0.005	8.874	0.168	0.168	0.000	0.000	0.000	0.000
22	R	51	LEU	0	0.228	0.260	2.149	-1.719	-2.000	1.748	0.170	-1.637	-0.006
23	R	52	GLN	0	-0.005	0.034	4.031	0.385	0.571	-0.001	-0.027	-0.158	0.000
24	R	53	VAL	0	0.031	0.016	3.267	-1.426	-0.676	0.028	-0.384	-0.393	-0.003
25	R	54	PRO	0	-0.128	-0.038	2.159	-1.032	-0.460	1.701	-0.763	-1.509	0.002
26	R	55	ASN	0	0.053	-0.037	5.403	0.360	0.360	0.000	0.000	0.000	0.000
27	R	56	MET	0	-0.088	-0.023	8.062	0.072	0.072	0.000	0.000	0.000	0.000
28	R	57	GLU	-1	-0.833	-0.927	6.190	1.467	1.467	0.000	0.000	0.000	0.000
29	R	58	VAL	0	-0.002	-0.009	7.691	-0.105	-0.105	0.000	0.000	0.000	0.000
30	R	59	THR	0	-0.013	0.009	7.138	-0.308	-0.308	0.000	0.000	0.000	0.000
31	R	60	HIS	0	0.033	0.075	9.788	-0.031	-0.031	0.000	0.000	0.000	0.000
32	R	61	VAL	0	0.016	-0.047	10.589	0.288	0.288	0.000	0.000	0.000	0.000
33	R	62	SER	0	-0.046	-0.046	9.101	0.025	0.025	0.000	0.000	0.000	0.000
34	R	63	GLN	0	-0.104	-0.056	10.523	-0.265	-0.265	0.000	0.000	0.000	0.000
35	R	64	LEU	0	0.070	0.020	12.159	0.016	0.016	0.000	0.000	0.000	0.000
36	R	65	THR	0	0.042	-0.025	13.257	-0.065	-0.065	0.000	0.000	0.000	0.000
37	R	66	TRP	0	-0.032	-0.007	14.045	-0.008	-0.008	0.000	0.000	0.000	0.000
38	R	67	ALA	0	-0.016	0.004	16.502	-0.004	-0.004	0.000	0.000	0.000	0.000
39	R	68	ARG	0	0.155	0.064	18.534	-0.018	-0.018	0.000	0.000	0.000	0.000
40	R	69	HIS	1	0.892	0.971	17.298	-0.128	-0.128	0.000	0.000	0.000	0.000
41	R	70	GLY	0	0.176	-0.038	20.527	-0.012	-0.012	0.000	0.000	0.000	0.000
42	R	71	GLU	-1	-0.939	-0.889	22.802	0.087	0.087	0.000	0.000	0.000	0.000
43	R	72	SER	0	-0.073	-0.070	19.246	0.001	0.001	0.000	0.000	0.000	0.000
44	R	73	GLY	0	-0.174	0.019	22.328	0.015	0.015	0.000	0.000	0.000	0.000
45	R	74	SER	0	0.043	-0.034	22.257	-0.021	-0.021	0.000	0.000	0.000	0.000
46	R	75	MET	0	-0.090	-0.053	20.318	0.025	0.025	0.000	0.000	0.000	0.000
47	R	76	ALA	0	0.045	0.052	21.955	-0.004	-0.004	0.000	0.000	0.000	0.000
48	R	77	VAL	0	-0.060	-0.009	19.191	-0.006	-0.006	0.000	0.000	0.000	0.000
49	R	78	PHE	0	0.017	-0.008	17.958	-0.013	-0.013	0.000	0.000	0.000	0.000
50	R	79	HIS	0	0.067	0.087	16.105	0.084	0.084	0.000	0.000	0.000	0.000
51	R	80	GLN	0	0.032	-0.012	16.841	-0.037	-0.037	0.000	0.000	0.000	0.000
52	R	81	THR	0	-0.030	-0.028	16.578	0.081	0.081	0.000	0.000	0.000	0.000
53	R	82	GLN	0	0.042	-0.003	18.429	0.027	0.027	0.000	0.000	0.000	0.000
54	R	83	GLY	0	-0.023	-0.016	21.212	-0.033	-0.033	0.000	0.000	0.000	0.000
55	R	84	PRO	0	0.023	0.021	21.041	0.036	0.036	0.000	0.000	0.000	0.000
56	R	85	SER	0	-0.022	-0.005	21.739	-0.021	-0.021	0.000	0.000	0.000	0.000
57	R	86	TYR	0	0.064	0.043	22.611	0.008	0.008	0.000	0.000	0.000	0.000
58	R	87	SER	0	0.065	0.040	24.234	0.001	0.001	0.000	0.000	0.000	0.000
59	R	88	GLU	-1	-0.892	-0.937	26.483	0.091	0.091	0.000	0.000	0.000	0.000
60	R	89	SER	0	-0.128	-0.140	26.456	-0.017	-0.017	0.000	0.000	0.000	0.000
61	R	90	LYN	0	0.060	0.051	27.262	0.005	0.005	0.000	0.000	0.000	0.000
62	R	91	ARG	1	0.838	0.968	28.833	-0.054	-0.054	0.000	0.000	0.000	0.000
63	R	92	LEU	0	0.008	0.013	25.577	0.007	0.007	0.000	0.000	0.000	0.000
64	R	93	GLU	-1	-0.913	-1.010	24.523	0.023	0.023	0.000	0.000	0.000	0.000
65	R	94	PHE	0	-0.022	-0.028	20.178	-0.012	-0.012	0.000	0.000	0.000	0.000
66	R	95	VAL	0	-0.017	-0.009	17.959	-0.012	-0.012	0.000	0.000	0.000	0.000
67	R	96	ALA	0	-0.036	0.008	15.413	0.004	0.004	0.000	0.000	0.000	0.000
68	R	97	ALA	0	-0.026	-0.026	17.475	0.039	0.039	0.000	0.000	0.000	0.000
69	R	98	ARG	1	0.935	1.016	17.886	-0.357	-0.357	0.000	0.000	0.000	0.000
70	R	99	LEU	0	-0.072	-0.040	18.864	-0.014	-0.014	0.000	0.000	0.000	0.000
71	R	100	GLY	0	0.024	0.001	20.311	-0.023	-0.023	0.000	0.000	0.000	0.000
72	R	101	ALA	0	-0.059	-0.025	15.513	0.052	0.052	0.000	0.000	0.000	0.000
73	R	102	GLU	-1	-0.863	-0.912	13.243	0.202	0.202	0.000	0.000	0.000	0.000
74	R	103	LEU	0	-0.060	-0.047	8.714	-0.104	-0.104	0.000	0.000	0.000	0.000
75	R	104	ARG	0	-0.024	-0.051	10.199	0.009	0.009	0.000	0.000	0.000	0.000
76	R	105	ASP	-1	-0.694	-0.844	8.309	0.025	0.025	0.000	0.000	0.000	0.000
77	R	106	ALA	0	-0.015	0.011	11.058	-0.058	-0.058	0.000	0.000	0.000	0.000
78	R	107	SER	0	-0.012	0.001	13.384	-0.066	-0.066	0.000	0.000	0.000	0.000
79	R	108	LEU	0	0.073	0.078	15.711	0.031	0.031	0.000	0.000	0.000	0.000
80	R	109	ARG	1	0.991	1.076	19.095	0.005	0.005	0.000	0.000	0.000	0.000
81	R	110	MET	0	-0.015	-0.046	22.204	0.018	0.018	0.000	0.000	0.000	0.000
82	R	111	PHE	0	0.047	0.003	24.373	-0.015	-0.015	0.000	0.000	0.000	0.000
83	R	112	GLY	0	0.180	-0.004	28.030	0.008	0.008	0.000	0.000	0.000	0.000
84	R	113	LEU	0	-0.069	-0.084	29.071	0.009	0.009	0.000	0.000	0.000	0.000
85	R	114	ARG	1	0.834	0.936	29.657	-0.016	-0.016	0.000	0.000	0.000	0.000
86	R	115	VAL	0	-0.022	-0.047	29.158	-0.002	-0.002	0.000	0.000	0.000	0.000
87	R	116	GLU	-1	-0.840	-0.912	25.561	0.030	0.030	0.000	0.000	0.000	0.000
88	R	117	ASP	-1	-0.931	-0.981	25.042	-0.033	-0.033	0.000	0.000	0.000	0.000
89	R	118	GLU	-1	-0.874	-0.886	20.552	-0.065	-0.065	0.000	0.000	0.000	0.000
90	R	119	GLY	0	-0.005	-0.034	21.842	-0.003	-0.003	0.000	0.000	0.000	0.000
91	R	120	SER	0	-0.014	-0.144	18.709	0.019	0.019	0.000	0.000	0.000	0.000
92	R	121	TYR	0	0.034	0.040	16.937	0.039	0.039	0.000	0.000	0.000	0.000
93	R	122	THR	0	0.023	0.054	11.547	0.011	0.011	0.000	0.000	0.000	0.000
94	R	124	LEU	0	0.055	0.043	9.976	0.103	0.103	0.000	0.000	0.000	0.000
95	R	125	PHE	0	0.003	-0.023	7.194	-0.055	-0.055	0.000	0.000	0.000	0.000
96	R	126	VAL	0	0.013	0.022	9.118	0.152	0.152	0.000	0.000	0.000	0.000
97	R	127	THR	0	-0.026	-0.056	7.480	0.103	0.103	0.000	0.000	0.000	0.000
98	R	128	PHE	0	0.032	0.027	9.900	-0.149	-0.149	0.000	0.000	0.000	0.000
99	R	129	PRO	0	-0.001	0.026	6.179	-0.199	-0.199	0.000	0.000	0.000	0.000
100	R	130	GLN	0	0.018	-0.001	6.277	1.011	1.011	0.000	0.000	0.000	0.000
101	R	131	GLY	0	0.026	0.011	6.017	0.069	0.069	0.000	0.000	0.000	0.000
102	R	132	SER	0	-0.075	-0.012	6.648	-0.254	-0.254	0.000	0.000	0.000	0.000
103	R	133	ARG	1	0.881	0.941	2.018	-6.194	-6.166	2.482	-0.865	-1.645	0.002
104	R	134	SER	0	-0.262	-0.170	6.269	0.360	0.360	0.000	0.000	0.000	0.000
105	R	135	VAL	0	0.077	0.044	6.986	0.005	0.005	0.000	0.000	0.000	0.000
106	R	136	ASP	-1	-0.956	-1.033	8.846	-0.038	-0.038	0.000	0.000	0.000	0.000
107	R	137	ILE	0	-0.012	0.002	11.184	-0.074	-0.074	0.000	0.000	0.000	0.000
108	R	138	TRP	0	-0.013	0.073	14.238	0.037	0.037	0.000	0.000	0.000	0.000
109	R	139	LEU	0	-0.113	0.072	15.841	-0.029	-0.029	0.000	0.000	0.000	0.000
110	R	140	ARG	1	0.908	0.958	19.702	0.246	0.246	0.000	0.000	0.000	0.000
111	R	141	VAL	0	0.118	0.091	23.070	0.004	0.004	0.000	0.000	0.000	0.000
112	R	142	LEU	0	-0.027	-0.005	25.706	0.012	0.012	0.000	0.000	0.000	0.000
113	R	143	ALA	0	0.041	0.016	29.540	-0.008	-0.008	0.000	0.000	0.000	0.000
114	R	144	LYS	1	0.947	0.994	32.874	0.061	0.061	0.000	0.000	0.000	0.000
115	R	145	PRO	0	-0.027	0.069	35.910	0.003	0.003	0.000	0.000	0.000	0.000
116	R	146	GLN	0	-0.105	-0.063	39.657	-0.002	-0.002	0.000	0.000	0.000	0.000
117	R	147	ASN	0	0.041	0.067	42.476	0.003	0.003	0.000	0.000	0.000	0.000
118	R	148	THR	0	0.015	0.021	45.182	0.000	0.000	0.000	0.000	0.000	0.000
119	R	149	ALA	0	0.054	-0.033	48.725	-0.001	-0.001	0.000	0.000	0.000	0.000
120	R	150	GLU	-1	-0.886	-0.931	51.366	-0.030	-0.030	0.000	0.000	0.000	0.000
121	R	151	VAL	0	0.018	0.052	55.099	0.000	0.000	0.000	0.000	0.000	0.000
122	R	152	GLN	0	-0.103	-0.084	57.326	0.002	0.002	0.000	0.000	0.000	0.000
123	R	153	LYS	1	1.018	0.989	60.441	0.021	0.021	0.000	0.000	0.000	0.000
124	R	154	VAL	0	0.012	-0.031	63.693	0.000	0.000	0.000	0.000	0.000	0.000
125	R	155	GLN	0	0.021	0.116	64.399	0.000	0.000	0.000	0.000	0.000	0.000
126	R	156	LEU	0	-0.009	0.016	67.886	0.001	0.001	0.000	0.000	0.000	0.000
127	R	157	THR	0	-0.011	-0.003	68.657	-0.001	-0.001	0.000	0.000	0.000	0.000
128	R	158	GLY	0	0.061	-0.012	67.548	0.001	0.001	0.000	0.000	0.000	0.000
129	R	159	GLU	-1	-0.952	-0.986	63.361	-0.022	-0.022	0.000	0.000	0.000	0.000
130	R	160	PRO	0	-0.066	-0.019	59.770	-0.001	-0.001	0.000	0.000	0.000	0.000
131	R	161	VAL	0	-0.016	-0.024	56.623	0.000	0.000	0.000	0.000	0.000	0.000
132	R	162	PRO	0	-0.018	0.054	58.504	0.001	0.001	0.000	0.000	0.000	0.000
133	R	163	MET	0	0.055	0.057	56.894	0.001	0.001	0.000	0.000	0.000	0.000
134	R	164	ALA	0	-0.031	-0.039	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
135	R	165	ARG	1	0.889	0.982	51.540	0.029	0.029	0.000	0.000	0.000	0.000
136	R	166	CYS	0	0.004	0.047	48.064	-0.001	-0.001	0.000	0.000	0.000	0.000
137	R	167	VAL	0	-0.057	-0.050	46.741	0.001	0.001	0.000	0.000	0.000	0.000
138	R	168	SER	0	-0.064	-0.052	42.158	-0.003	-0.003	0.000	0.000	0.000	0.000
139	R	169	THR	0	0.084	0.006	43.255	0.003	0.003	0.000	0.000	0.000	0.000
140	R	170	GLY	0	0.093	0.014	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
141	R	171	GLY	0	0.000	-0.044	37.809	0.000	0.000	0.000	0.000	0.000	0.000
142	R	172	ARG	1	0.971	1.015	31.402	0.058	0.058	0.000	0.000	0.000	0.000
143	R	173	PRO	0	-0.052	-0.088	31.412	0.002	0.002	0.000	0.000	0.000	0.000
144	R	174	PRO	0	-0.012	-0.003	34.199	-0.001	-0.001	0.000	0.000	0.000	0.000
145	R	175	ALA	0	0.012	0.013	36.721	-0.005	-0.005	0.000	0.000	0.000	0.000
146	R	176	GLN	0	-0.065	-0.042	38.814	-0.001	-0.001	0.000	0.000	0.000	0.000
147	R	177	ILE	0	0.052	0.016	41.901	-0.004	-0.004	0.000	0.000	0.000	0.000
148	R	178	THR	0	-0.012	0.004	43.774	0.001	0.001	0.000	0.000	0.000	0.000
149	R	179	TRP	0	0.059	0.024	46.222	0.001	0.001	0.000	0.000	0.000	0.000
150	R	180	HIS	0	-0.021	-0.001	46.071	0.001	0.001	0.000	0.000	0.000	0.000
151	R	181	SER	0	-0.046	-0.006	51.346	0.000	0.000	0.000	0.000	0.000	0.000
152	R	182	ASP	-1	-0.837	-0.931	54.645	-0.044	-0.044	0.000	0.000	0.000	0.000
153	R	183	LEU	0	0.012	0.064	56.739	0.000	0.000	0.000	0.000	0.000	0.000
154	R	184	GLY	0	0.014	-0.032	54.730	0.000	0.000	0.000	0.000	0.000	0.000
155	R	185	GLY	0	-0.013	-0.043	55.205	0.000	0.000	0.000	0.000	0.000	0.000
156	R	186	MET	0	0.000	0.016	54.635	0.002	0.002	0.000	0.000	0.000	0.000
157	R	187	PRO	0	-0.032	0.013	53.059	-0.002	-0.002	0.000	0.000	0.000	0.000
158	R	188	GLN	0	-0.009	-0.020	52.866	0.000	0.000	0.000	0.000	0.000	0.000
159	R	189	THR	0	0.068	-0.032	49.721	0.000	0.000	0.000	0.000	0.000	0.000
160	R	190	SER	0	-0.040	0.021	49.957	-0.001	-0.001	0.000	0.000	0.000	0.000
161	R	191	GLN	0	0.054	0.005	46.029	-0.003	-0.003	0.000	0.000	0.000	0.000
162	R	192	VAL	0	0.096	0.030	46.911	0.002	0.002	0.000	0.000	0.000	0.000
163	R	193	PRO	0	0.100	0.109	43.778	-0.002	-0.002	0.000	0.000	0.000	0.000
164	R	194	GLY	0	-0.004	-0.033	44.353	0.002	0.002	0.000	0.000	0.000	0.000
165	R	195	PHE	0	0.017	0.014	43.625	0.002	0.002	0.000	0.000	0.000	0.000
166	R	196	LEU	0	-0.082	-0.070	40.230	0.001	0.001	0.000	0.000	0.000	0.000
167	R	197	SER	0	0.034	0.022	42.416	0.001	0.001	0.000	0.000	0.000	0.000
168	R	198	GLY	0	-0.028	0.016	40.646	0.003	0.003	0.000	0.000	0.000	0.000
169	R	199	THR	0	-0.016	-0.035	37.000	0.002	0.002	0.000	0.000	0.000	0.000
170	R	200	VAL	0	0.035	0.020	35.821	-0.002	-0.002	0.000	0.000	0.000	0.000
171	R	201	THR	0	-0.027	-0.011	38.847	0.002	0.002	0.000	0.000	0.000	0.000
172	R	202	VAL	0	-0.068	0.049	40.716	0.002	0.002	0.000	0.000	0.000	0.000
173	R	203	THR	0	-0.150	-0.125	42.546	0.001	0.001	0.000	0.000	0.000	0.000
174	R	204	SER	0	0.004	0.010	45.008	-0.001	-0.001	0.000	0.000	0.000	0.000
175	R	205	LEU	0	0.047	0.001	44.914	0.000	0.000	0.000	0.000	0.000	0.000
176	R	206	TRP	0	-0.105	-0.015	48.665	-0.002	-0.002	0.000	0.000	0.000	0.000
177	R	207	ILE	0	0.011	-0.001	51.776	0.001	0.001	0.000	0.000	0.000	0.000
178	R	208	LEU	0	-0.020	-0.029	54.039	0.001	0.001	0.000	0.000	0.000	0.000
179	R	209	VAL	0	0.010	-0.012	57.096	0.001	0.001	0.000	0.000	0.000	0.000
180	R	210	PRO	0	0.032	0.031	59.312	0.001	0.001	0.000	0.000	0.000	0.000
181	R	211	SER	0	0.051	-0.071	62.890	0.001	0.001	0.000	0.000	0.000	0.000
182	R	212	SER	0	-0.035	-0.012	65.411	-0.001	-0.001	0.000	0.000	0.000	0.000
183	R	213	GLN	0	-0.023	-0.038	67.368	0.001	0.001	0.000	0.000	0.000	0.000
184	R	214	VAL	0	-0.019	-0.012	62.746	-0.001	-0.001	0.000	0.000	0.000	0.000
185	R	215	ASP	-1	-0.774	-0.853	64.109	-0.030	-0.030	0.000	0.000	0.000	0.000
186	R	216	GLY	0	-0.083	-0.062	62.759	0.000	0.000	0.000	0.000	0.000	0.000
187	R	217	LYS	1	0.924	0.933	58.321	0.040	0.040	0.000	0.000	0.000	0.000
188	R	218	GLN	0	-0.024	-0.015	53.862	0.001	0.001	0.000	0.000	0.000	0.000
189	R	219	VAL	0	0.004	0.000	53.483	0.000	0.000	0.000	0.000	0.000	0.000
190	R	220	THR	0	-0.004	-0.009	49.593	0.000	0.000	0.000	0.000	0.000	0.000
191	R	222	LYS	1	0.927	1.031	41.346	0.076	0.076	0.000	0.000	0.000	0.000
192	R	223	VAL	0	-0.046	-0.063	41.129	0.002	0.002	0.000	0.000	0.000	0.000
193	R	224	GLU	-1	-0.888	-0.919	36.137	-0.093	-0.093	0.000	0.000	0.000	0.000
194	R	225	HIS	1	0.845	0.877	33.808	0.081	0.081	0.000	0.000	0.000	0.000
195	R	226	GLH	0	0.090	0.079	30.193	-0.002	-0.002	0.000	0.000	0.000	0.000
196	R	227	SER	0	-0.090	-0.064	31.218	0.002	0.002	0.000	0.000	0.000	0.000
197	R	228	PHE	0	-0.026	-0.018	33.121	0.001	0.001	0.000	0.000	0.000	0.000
198	R	229	GLU	-1	-0.869	-0.943	33.196	-0.114	-0.114	0.000	0.000	0.000	0.000
199	R	230	LYS	1	0.952	1.037	34.195	0.077	0.077	0.000	0.000	0.000	0.000
200	R	231	PRO	0	0.049	-0.019	36.838	0.006	0.006	0.000	0.000	0.000	0.000
201	R	232	GLN	0	-0.062	-0.025	39.417	0.004	0.004	0.000	0.000	0.000	0.000
202	R	233	LEU	0	0.062	-0.015	42.639	0.000	0.000	0.000	0.000	0.000	0.000
203	R	234	LEU	0	-0.071	-0.033	45.882	0.000	0.000	0.000	0.000	0.000	0.000
204	R	235	THR	0	-0.015	-0.006	49.308	0.000	0.000	0.000	0.000	0.000	0.000
205	R	236	VAL	0	0.005	0.005	52.775	0.001	0.001	0.000	0.000	0.000	0.000
206	R	237	SER	0	0.076	0.048	56.459	-0.001	-0.001	0.000	0.000	0.000	0.000
207	R	238	LEU	0	-0.057	-0.036	58.644	0.000	0.000	0.000	0.000	0.000	0.000
208	R	239	THR	0	0.025	-0.005	61.649	0.000	0.000	0.000	0.000	0.000	0.000
209	R	240	VAL	0	0.006	0.047	64.993	0.000	0.000	0.000	0.000	0.000	0.000
210	R	241	TYR	0	-0.024	-0.004	67.576	0.001	0.001	0.000	0.000	0.000	0.000
211	R	242	TYR	0	-0.004	0.042	70.813	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)