FMO DATABASE

FMODB ID: R9488

Calculation Name: 1RHH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RHH

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2425845.833017
FMO2-HF: Nuclear repulsion	2338345.009464
FMO2-HF: Total energy	-87500.823553
FMO2-MP2: Total energy	-87754.376005

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:3:GLN)

Summations of interaction energy for fragment #1(B:3:GLN)

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.
0.684	3.824	4.895	-2.803	-5.233	-0.006

Interaction energy analysis for fragmet #1(B:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.010

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	5	LEU	0	0.040	0.008	2.723	-0.304	2.486	0.040	-1.226	-1.603	0.003
4	B	6	GLU	-1	-0.912	-0.927	3.590	-4.100	-3.469	0.006	-0.284	-0.354	-0.002
5	B	7	GLN	0	0.043	0.003	5.521	0.818	0.818	0.000	0.000	0.000	0.000
6	B	8	SER	0	0.042	0.044	8.234	-0.104	-0.104	0.000	0.000	0.000	0.000
7	B	9	GLY	0	-0.036	-0.018	11.263	-0.071	-0.071	0.000	0.000	0.000	0.000
8	B	10	ALA	0	0.002	-0.002	13.112	0.087	0.087	0.000	0.000	0.000	0.000
9	B	11	GLU	-1	-0.791	-0.893	15.195	-0.357	-0.357	0.000	0.000	0.000	0.000
10	B	12	VAL	0	-0.029	-0.010	18.818	0.021	0.021	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.805	0.899	20.521	0.302	0.302	0.000	0.000	0.000	0.000
12	B	14	LYS	1	0.950	0.983	24.114	0.208	0.208	0.000	0.000	0.000	0.000
13	B	15	PRO	0	0.016	0.005	27.511	0.004	0.004	0.000	0.000	0.000	0.000
14	B	16	GLY	0	-0.065	-0.033	28.943	0.004	0.004	0.000	0.000	0.000	0.000
15	B	17	SER	0	-0.063	-0.035	26.122	0.001	0.001	0.000	0.000	0.000	0.000
16	B	18	SER	0	0.075	0.017	24.421	0.012	0.012	0.000	0.000	0.000	0.000
17	B	19	VAL	0	-0.060	-0.021	18.216	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	20	GLN	0	0.007	0.000	17.778	0.013	0.013	0.000	0.000	0.000	0.000
19	B	21	VAL	0	-0.045	-0.010	12.421	-0.066	-0.066	0.000	0.000	0.000	0.000
20	B	22	SER	0	0.020	-0.003	12.655	0.040	0.040	0.000	0.000	0.000	0.000
21	B	23	CYS	0	-0.044	-0.011	7.924	0.018	0.018	0.000	0.000	0.000	0.000
22	B	24	LYS	1	0.926	0.969	8.379	1.251	1.251	0.000	0.000	0.000	0.000
23	B	25	ALA	0	0.044	0.033	7.236	-0.330	-0.330	0.000	0.000	0.000	0.000
24	B	26	SER	0	-0.056	-0.047	5.785	-0.321	-0.321	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.013	-0.001	7.750	0.174	0.174	0.000	0.000	0.000	0.000
26	B	28	GLY	0	-0.026	-0.005	9.664	-0.067	-0.067	0.000	0.000	0.000	0.000
27	B	29	THR	0	0.008	-0.008	12.198	-0.056	-0.056	0.000	0.000	0.000	0.000
28	B	30	PHE	0	0.004	0.010	12.377	0.155	0.155	0.000	0.000	0.000	0.000
29	B	31	SER	0	-0.010	0.001	13.986	0.085	0.085	0.000	0.000	0.000	0.000
30	B	32	MET	0	0.052	0.016	15.812	-0.131	-0.131	0.000	0.000	0.000	0.000
31	B	33	TYR	0	-0.023	-0.011	10.767	0.140	0.140	0.000	0.000	0.000	0.000
32	B	34	GLY	0	-0.001	0.001	14.686	-0.154	-0.154	0.000	0.000	0.000	0.000
33	B	35	PHE	0	-0.068	-0.042	9.837	0.161	0.161	0.000	0.000	0.000	0.000
34	B	35	ASN	0	0.029	0.008	12.990	-0.207	-0.207	0.000	0.000	0.000	0.000
35	B	36	TRP	0	0.011	0.013	12.690	0.021	0.021	0.000	0.000	0.000	0.000
36	B	37	VAL	0	-0.010	-0.002	13.601	0.014	0.014	0.000	0.000	0.000	0.000
37	B	38	ARG	1	0.796	0.876	14.122	0.007	0.007	0.000	0.000	0.000	0.000
38	B	39	GLN	0	0.025	0.003	15.171	0.006	0.006	0.000	0.000	0.000	0.000
39	B	40	ALA	0	0.036	0.036	17.577	-0.056	-0.056	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.019	-0.012	18.535	0.009	0.009	0.000	0.000	0.000	0.000
41	B	42	GLY	0	-0.001	0.011	19.629	0.018	0.018	0.000	0.000	0.000	0.000
42	B	43	HIS	0	-0.064	-0.031	20.750	0.041	0.041	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.032	0.014	19.812	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	45	LEU	0	0.001	0.005	14.665	-0.030	-0.030	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.770	-0.855	18.343	0.013	0.013	0.000	0.000	0.000	0.000
46	B	47	TRP	0	-0.002	-0.005	17.269	-0.059	-0.059	0.000	0.000	0.000	0.000
47	B	48	MET	0	-0.050	-0.019	18.199	-0.045	-0.045	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.047	-0.002	18.453	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.020	0.025	17.286	0.015	0.015	0.000	0.000	0.000	0.000
50	B	51	ILE	0	-0.039	-0.004	16.980	-0.044	-0.044	0.000	0.000	0.000	0.000
51	B	52	ILE	0	0.063	0.040	17.058	0.059	0.059	0.000	0.000	0.000	0.000
52	B	52	PRO	0	-0.051	-0.036	16.140	-0.044	-0.044	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.004	0.014	19.298	-0.041	-0.041	0.000	0.000	0.000	0.000
54	B	54	PHE	0	0.033	0.027	21.142	-0.026	-0.026	0.000	0.000	0.000	0.000
55	B	55	GLY	0	-0.017	0.007	22.552	-0.035	-0.035	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.038	-0.007	22.875	-0.031	-0.031	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.017	-0.031	21.142	0.014	0.014	0.000	0.000	0.000	0.000
58	B	58	ASN	0	0.001	0.005	22.111	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.032	0.002	21.982	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.019	0.024	23.219	0.004	0.004	0.000	0.000	0.000	0.000
61	B	61	GLN	0	0.046	0.000	24.981	-0.029	-0.029	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.830	0.916	24.427	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	63	PHE	0	0.000	-0.010	22.307	-0.019	-0.019	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.972	0.984	26.130	-0.065	-0.065	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.051	-0.020	28.700	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	66	ARG	1	0.759	0.857	25.588	0.057	0.057	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.007	0.007	21.747	-0.019	-0.019	0.000	0.000	0.000	0.000
68	B	68	THR	0	-0.032	-0.005	22.328	0.020	0.020	0.000	0.000	0.000	0.000
69	B	69	PHE	0	0.021	0.010	17.506	-0.025	-0.025	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.006	0.005	18.925	0.012	0.012	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.011	-0.001	17.025	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.787	-0.862	17.113	0.008	0.008	0.000	0.000	0.000	0.000
73	B	73	GLN	0	0.002	-0.011	17.097	-0.031	-0.031	0.000	0.000	0.000	0.000
74	B	74	ALA	0	-0.031	-0.006	17.964	0.021	0.021	0.000	0.000	0.000	0.000
75	B	75	THR	0	-0.035	-0.052	15.471	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.025	0.004	12.919	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	77	THR	0	-0.042	-0.033	12.119	-0.075	-0.075	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.001	0.001	12.545	0.057	0.057	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.005	-0.026	13.548	-0.139	-0.139	0.000	0.000	0.000	0.000
80	B	80	MET	0	0.013	0.019	16.010	0.072	0.072	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.931	-0.957	17.694	-0.168	-0.168	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.007	-0.001	20.669	0.030	0.030	0.000	0.000	0.000	0.000
83	B	82	THR	0	0.059	0.000	22.327	-0.024	-0.024	0.000	0.000	0.000	0.000
84	B	82	ASN	0	-0.047	-0.017	25.847	0.012	0.012	0.000	0.000	0.000	0.000
85	B	82	LEU	0	-0.009	0.012	22.382	0.007	0.007	0.000	0.000	0.000	0.000
86	B	83	ARG	1	0.975	0.980	26.377	0.091	0.091	0.000	0.000	0.000	0.000
87	B	84	SER	0	0.072	0.023	26.019	-0.008	-0.008	0.000	0.000	0.000	0.000
88	B	85	ASP	-1	-0.937	-0.963	25.598	-0.101	-0.101	0.000	0.000	0.000	0.000
89	B	86	ASP	-1	-0.722	-0.813	22.588	-0.086	-0.086	0.000	0.000	0.000	0.000
90	B	87	THR	0	-0.037	-0.006	21.100	-0.031	-0.031	0.000	0.000	0.000	0.000
91	B	88	ALA	0	-0.027	-0.014	18.061	0.023	0.023	0.000	0.000	0.000	0.000
92	B	89	VAL	0	-0.001	0.006	12.215	-0.053	-0.053	0.000	0.000	0.000	0.000
93	B	90	TYR	0	-0.025	-0.047	13.774	0.101	0.101	0.000	0.000	0.000	0.000
94	B	91	TYR	0	-0.006	-0.009	9.009	-0.182	-0.182	0.000	0.000	0.000	0.000
95	B	93	ALA	0	0.009	-0.012	8.360	0.101	0.101	0.000	0.000	0.000	0.000
96	B	94	ARG	1	0.836	0.898	7.660	-3.480	-3.480	0.000	0.000	0.000	0.000
97	B	95	ASP	-1	-0.758	-0.876	11.019	0.890	0.890	0.000	0.000	0.000	0.000
98	B	96	PHE	0	-0.007	-0.023	13.296	0.052	0.052	0.000	0.000	0.000	0.000
99	B	97	GLY	0	0.070	0.022	15.648	-0.058	-0.058	0.000	0.000	0.000	0.000
100	B	98	PRO	0	-0.058	0.002	18.307	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	99	ASP	-1	-0.766	-0.896	20.463	0.534	0.534	0.000	0.000	0.000	0.000
102	B	100	TRP	0	-0.078	-0.041	23.732	-0.037	-0.037	0.000	0.000	0.000	0.000
103	B	100	GLU	-1	-0.939	-0.963	22.585	0.588	0.588	0.000	0.000	0.000	0.000
104	B	100	ASP	-1	-0.888	-0.923	24.765	0.390	0.390	0.000	0.000	0.000	0.000
105	B	100	GLY	0	-0.056	-0.032	22.692	0.051	0.051	0.000	0.000	0.000	0.000
106	B	100	ASP	-1	-0.875	-0.962	22.650	0.546	0.546	0.000	0.000	0.000	0.000
107	B	100	SER	0	-0.123	-0.082	25.130	-0.042	-0.042	0.000	0.000	0.000	0.000
108	B	100	TYR	0	-0.025	-0.024	26.888	-0.037	-0.037	0.000	0.000	0.000	0.000
109	B	100	ASP	-1	-0.884	-0.923	25.062	0.540	0.540	0.000	0.000	0.000	0.000
110	B	100	GLY	0	-0.036	-0.030	27.141	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	100	SER	0	-0.114	-0.046	23.382	-0.035	-0.035	0.000	0.000	0.000	0.000
112	B	100	GLY	0	0.095	0.054	22.681	0.029	0.029	0.000	0.000	0.000	0.000
113	B	100	ARG	1	0.737	0.868	17.454	-0.666	-0.666	0.000	0.000	0.000	0.000
114	B	100	GLY	0	-0.041	-0.016	18.942	-0.013	-0.013	0.000	0.000	0.000	0.000
115	B	100	PHE	0	-0.059	-0.017	15.126	-0.029	-0.029	0.000	0.000	0.000	0.000
116	B	100	PHE	0	0.004	-0.024	11.952	0.027	0.027	0.000	0.000	0.000	0.000
117	B	101	ASP	-1	-0.799	-0.868	10.188	2.669	2.669	0.000	0.000	0.000	0.000
118	B	102	PHE	0	-0.043	-0.026	2.137	-0.498	-0.967	4.851	-1.277	-3.106	-0.007
119	B	103	TRP	0	0.016	0.005	6.697	-0.761	-0.761	0.000	0.000	0.000	0.000
120	B	104	GLY	0	0.031	0.028	3.946	0.531	0.637	-0.001	-0.013	-0.092	0.000
121	B	105	GLN	0	-0.094	-0.060	4.593	0.426	0.508	-0.001	-0.003	-0.078	0.000
122	B	106	GLY	0	0.017	0.017	6.043	0.263	0.263	0.000	0.000	0.000	0.000
123	B	107	THR	0	-0.033	-0.018	9.290	-0.175	-0.175	0.000	0.000	0.000	0.000
124	B	108	LEU	0	-0.045	-0.018	12.011	0.119	0.119	0.000	0.000	0.000	0.000
125	B	109	VAL	0	0.033	0.026	15.254	-0.023	-0.023	0.000	0.000	0.000	0.000
126	B	110	THR	0	-0.004	-0.008	18.170	0.041	0.041	0.000	0.000	0.000	0.000
127	B	111	VAL	0	-0.006	0.011	21.498	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	112	SER	0	0.031	0.000	24.612	0.017	0.017	0.000	0.000	0.000	0.000
129	B	113	SER	0	0.008	0.000	27.470	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	114	ALA	0	-0.012	-0.002	29.007	0.004	0.004	0.000	0.000	0.000	0.000
131	B	115	SER	0	0.008	-0.001	27.906	-0.007	-0.007	0.000	0.000	0.000	0.000
132	B	116	THR	0	-0.039	-0.036	23.522	-0.013	-0.013	0.000	0.000	0.000	0.000
133	B	117	LYS	1	0.882	0.931	25.353	0.314	0.314	0.000	0.000	0.000	0.000
134	B	118	GLY	0	0.032	0.023	23.992	-0.022	-0.022	0.000	0.000	0.000	0.000
135	B	119	PRO	0	-0.022	-0.014	22.109	0.028	0.028	0.000	0.000	0.000	0.000
136	B	120	SER	0	-0.016	0.006	25.401	0.005	0.005	0.000	0.000	0.000	0.000
137	B	121	VAL	0	0.006	-0.002	23.453	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	122	PHE	0	-0.002	-0.006	26.785	0.015	0.015	0.000	0.000	0.000	0.000
139	B	123	PRO	0	0.025	0.017	28.310	-0.019	-0.019	0.000	0.000	0.000	0.000
140	B	124	LEU	0	-0.032	0.003	27.372	0.022	0.022	0.000	0.000	0.000	0.000
141	B	125	ALA	0	0.007	-0.017	29.970	-0.013	-0.013	0.000	0.000	0.000	0.000
142	B	126	PRO	0	0.035	0.042	30.360	0.011	0.011	0.000	0.000	0.000	0.000
143	B	127	SER	0	-0.001	-0.021	32.652	0.014	0.014	0.000	0.000	0.000	0.000
144	B	128	SER	0	0.038	0.012	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	129	LYS	1	0.906	0.948	38.252	0.168	0.168	0.000	0.000	0.000	0.000
146	B	130	SER	0	-0.011	0.010	32.630	0.004	0.004	0.000	0.000	0.000	0.000
147	B	131	THR	0	-0.019	-0.008	33.310	-0.011	-0.011	0.000	0.000	0.000	0.000
148	B	132	SER	0	0.009	0.002	33.808	0.014	0.014	0.000	0.000	0.000	0.000
149	B	133	GLY	0	0.046	0.035	34.166	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	134	GLY	0	0.001	-0.002	34.186	0.002	0.002	0.000	0.000	0.000	0.000
151	B	135	THR	0	-0.047	-0.014	28.963	-0.015	-0.015	0.000	0.000	0.000	0.000
152	B	136	ALA	0	0.026	0.015	30.290	0.017	0.017	0.000	0.000	0.000	0.000
153	B	137	ALA	0	-0.001	0.004	28.601	-0.022	-0.022	0.000	0.000	0.000	0.000
154	B	138	LEU	0	-0.016	-0.005	25.612	0.020	0.020	0.000	0.000	0.000	0.000
155	B	139	GLY	0	0.072	0.007	25.178	-0.022	-0.022	0.000	0.000	0.000	0.000
156	B	140	CYS	0	-0.089	-0.001	20.258	-0.028	-0.028	0.000	0.000	0.000	0.000
157	B	141	LEU	0	0.032	0.023	25.019	-0.011	-0.011	0.000	0.000	0.000	0.000
158	B	142	VAL	0	-0.033	-0.021	21.831	0.002	0.002	0.000	0.000	0.000	0.000
159	B	143	LYS	1	0.896	0.904	25.158	0.262	0.262	0.000	0.000	0.000	0.000
160	B	144	ASP	-1	-0.819	-0.883	27.752	-0.269	-0.269	0.000	0.000	0.000	0.000
161	B	145	TYR	0	0.003	-0.009	21.227	0.005	0.005	0.000	0.000	0.000	0.000
162	B	146	PHE	0	0.034	0.043	24.535	0.012	0.012	0.000	0.000	0.000	0.000
163	B	147	PRO	0	0.017	0.023	20.958	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	148	GLU	-1	-0.751	-0.854	19.081	-0.512	-0.512	0.000	0.000	0.000	0.000
165	B	149	PRO	0	0.000	-0.008	14.724	0.015	0.015	0.000	0.000	0.000	0.000
166	B	150	VAL	0	-0.003	-0.019	17.523	-0.018	-0.018	0.000	0.000	0.000	0.000
167	B	151	THR	0	-0.020	0.001	11.981	0.031	0.031	0.000	0.000	0.000	0.000
168	B	152	VAL	0	-0.010	-0.021	15.082	0.046	0.046	0.000	0.000	0.000	0.000
169	B	153	SER	0	0.001	0.010	13.611	-0.089	-0.089	0.000	0.000	0.000	0.000
170	B	154	TRP	0	0.015	0.006	15.690	0.116	0.116	0.000	0.000	0.000	0.000
171	B	155	ASN	0	0.000	-0.012	16.953	-0.051	-0.051	0.000	0.000	0.000	0.000
172	B	156	SER	0	-0.016	-0.024	14.933	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	157	GLY	0	0.007	0.011	12.495	-0.154	-0.154	0.000	0.000	0.000	0.000
174	B	158	ALA	0	-0.029	-0.003	13.343	-0.040	-0.040	0.000	0.000	0.000	0.000
175	B	159	LEU	0	-0.041	-0.013	15.566	0.084	0.084	0.000	0.000	0.000	0.000
176	B	160	THR	0	0.017	-0.004	12.722	0.008	0.008	0.000	0.000	0.000	0.000
177	B	161	SER	0	0.017	0.002	16.190	0.048	0.048	0.000	0.000	0.000	0.000
178	B	162	GLY	0	0.054	0.021	18.888	0.018	0.018	0.000	0.000	0.000	0.000
179	B	163	VAL	0	-0.068	-0.031	17.980	0.029	0.029	0.000	0.000	0.000	0.000
180	B	164	HIS	0	0.016	0.018	19.739	-0.014	-0.014	0.000	0.000	0.000	0.000
181	B	165	THR	0	-0.010	-0.008	17.612	0.029	0.029	0.000	0.000	0.000	0.000
182	B	166	PHE	0	-0.013	0.004	19.841	0.002	0.002	0.000	0.000	0.000	0.000
183	B	167	PRO	0	0.020	0.019	20.746	-0.034	-0.034	0.000	0.000	0.000	0.000
184	B	168	ALA	0	0.002	-0.008	21.654	0.022	0.022	0.000	0.000	0.000	0.000
185	B	169	VAL	0	-0.016	-0.001	23.540	0.023	0.023	0.000	0.000	0.000	0.000
186	B	170	LEU	0	-0.038	-0.017	27.121	-0.013	-0.013	0.000	0.000	0.000	0.000
187	B	171	GLN	0	-0.034	-0.034	28.766	0.021	0.021	0.000	0.000	0.000	0.000
188	B	172	SER	0	0.059	0.021	31.920	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	173	SER	0	-0.017	-0.008	32.991	0.005	0.005	0.000	0.000	0.000	0.000
190	B	174	GLY	0	0.029	0.018	31.397	0.001	0.001	0.000	0.000	0.000	0.000
191	B	175	LEU	0	-0.069	-0.025	28.477	-0.016	-0.016	0.000	0.000	0.000	0.000
192	B	176	TYR	0	0.032	0.008	24.481	0.011	0.011	0.000	0.000	0.000	0.000
193	B	177	SER	0	-0.022	-0.016	26.230	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	178	LEU	0	0.026	0.040	19.865	0.011	0.011	0.000	0.000	0.000	0.000
195	B	179	SER	0	0.010	-0.004	23.847	0.009	0.009	0.000	0.000	0.000	0.000
196	B	180	SER	0	-0.008	-0.004	19.795	-0.017	-0.017	0.000	0.000	0.000	0.000
197	B	181	VAL	0	0.020	-0.001	22.418	0.019	0.019	0.000	0.000	0.000	0.000
198	B	182	VAL	0	0.034	0.022	21.577	-0.036	-0.036	0.000	0.000	0.000	0.000
199	B	183	THR	0	-0.009	0.001	23.907	0.035	0.035	0.000	0.000	0.000	0.000
200	B	184	VAL	0	0.005	0.001	24.134	-0.023	-0.023	0.000	0.000	0.000	0.000
201	B	185	PRO	0	0.077	0.038	26.071	0.026	0.026	0.000	0.000	0.000	0.000
202	B	186	SER	0	0.060	0.023	29.325	-0.013	-0.013	0.000	0.000	0.000	0.000
203	B	187	SER	0	-0.019	-0.009	32.089	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	188	SER	0	-0.013	-0.010	27.882	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	189	LEU	0	-0.009	-0.007	29.601	-0.012	-0.012	0.000	0.000	0.000	0.000
206	B	190	GLY	0	0.001	0.013	31.285	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	191	THR	0	-0.036	-0.023	30.410	0.001	0.001	0.000	0.000	0.000	0.000
208	B	192	GLN	0	-0.043	-0.019	23.400	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	193	THR	0	-0.012	0.003	24.717	0.012	0.012	0.000	0.000	0.000	0.000
210	B	194	TYR	0	0.036	0.002	23.184	-0.048	-0.048	0.000	0.000	0.000	0.000
211	B	195	ILE	0	0.015	0.001	21.111	0.035	0.035	0.000	0.000	0.000	0.000
212	B	197	ASN	0	0.009	-0.014	16.218	-0.014	-0.014	0.000	0.000	0.000	0.000
213	B	198	VAL	0	0.036	0.016	17.067	-0.064	-0.064	0.000	0.000	0.000	0.000
214	B	199	ASN	0	-0.029	-0.015	13.807	-0.074	-0.074	0.000	0.000	0.000	0.000
215	B	200	HIS	1	0.851	0.891	16.656	0.503	0.503	0.000	0.000	0.000	0.000
216	B	201	LYS	1	0.962	0.971	11.616	1.267	1.267	0.000	0.000	0.000	0.000
217	B	202	PRO	0	0.030	0.036	16.754	0.036	0.036	0.000	0.000	0.000	0.000
218	B	203	SER	0	-0.005	-0.009	19.449	0.037	0.037	0.000	0.000	0.000	0.000
219	B	204	ASN	0	-0.034	-0.013	18.738	-0.028	-0.028	0.000	0.000	0.000	0.000
220	B	205	THR	0	0.009	0.025	19.938	0.025	0.025	0.000	0.000	0.000	0.000
221	B	206	LYS	1	0.907	0.950	15.614	0.771	0.771	0.000	0.000	0.000	0.000
222	B	207	VAL	0	-0.023	-0.011	19.128	0.047	0.047	0.000	0.000	0.000	0.000
223	B	208	ASP	-1	-0.792	-0.876	19.235	-0.766	-0.766	0.000	0.000	0.000	0.000
224	B	209	LYS	1	0.889	0.928	21.943	0.404	0.404	0.000	0.000	0.000	0.000
225	B	210	LYS	1	0.886	0.939	24.634	0.313	0.313	0.000	0.000	0.000	0.000
226	B	211	VAL	0	-0.045	-0.029	25.999	0.029	0.029	0.000	0.000	0.000	0.000
227	B	212	GLU	-1	-0.867	-0.925	28.332	-0.305	-0.305	0.000	0.000	0.000	0.000
228	B	213	PRO	0	0.030	0.013	31.309	0.007	0.007	0.000	0.000	0.000	0.000
229	B	214	LYS	1	0.921	0.960	34.529	0.193	0.193	0.000	0.000	0.000	0.000
230	B	215	SER	0	0.030	0.025	37.090	0.007	0.007	0.000	0.000	0.000	0.000
231	B	216	CYS	0	0.016	0.007	40.216	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLN)