FMO DATABASE

FMODB ID: QY5VY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2424993.352104
FMO2-HF: Nuclear repulsion	2337492.127915
FMO2-HF: Total energy	-87501.224189
FMO2-MP2: Total energy	-87754.722938

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.
0.32	3.734	3.219	-2.365	-4.266	-0.001

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 : -0.003 / q_NPA : -0.015

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	0.009	0.005	3.176	-0.941	1.538	-0.002	-1.200	-1.276	0.001
4	B	6	GLU	-1	-0.857	-0.900	4.402	-2.638	-2.431	-0.001	-0.024	-0.181	0.000
5	B	7	GLN	0	0.038	0.000	5.993	0.624	0.624	0.000	0.000	0.000	0.000
6	B	8	SER	0	0.018	0.037	8.822	-0.070	-0.070	0.000	0.000	0.000	0.000
7	B	9	GLY	0	-0.022	-0.008	11.774	-0.065	-0.065	0.000	0.000	0.000	0.000
8	B	10	ALA	0	0.012	0.002	13.136	0.085	0.085	0.000	0.000	0.000	0.000
9	B	11	GLU	-1	-0.798	-0.898	15.230	-0.335	-0.335	0.000	0.000	0.000	0.000
10	B	12	VAL	0	-0.029	-0.020	18.946	0.013	0.013	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.808	0.906	20.989	0.299	0.299	0.000	0.000	0.000	0.000
12	B	14	LYS	1	0.894	0.949	24.705	0.207	0.207	0.000	0.000	0.000	0.000
13	B	15	PRO	0	0.010	0.001	28.332	0.004	0.004	0.000	0.000	0.000	0.000
14	B	16	GLY	0	-0.049	-0.017	29.702	0.006	0.006	0.000	0.000	0.000	0.000
15	B	17	SER	0	-0.042	-0.029	26.904	0.002	0.002	0.000	0.000	0.000	0.000
16	B	18	SER	0	0.065	0.013	24.743	0.011	0.011	0.000	0.000	0.000	0.000
17	B	19	VAL	0	-0.054	-0.026	18.578	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	20	GLN	0	0.000	-0.006	18.187	0.014	0.014	0.000	0.000	0.000	0.000
19	B	21	VAL	0	-0.040	-0.006	12.871	-0.055	-0.055	0.000	0.000	0.000	0.000
20	B	22	SER	0	0.045	0.016	13.353	0.035	0.035	0.000	0.000	0.000	0.000
21	B	23	CYS	0	-0.045	-0.025	8.485	0.014	0.014	0.000	0.000	0.000	0.000
22	B	24	LYS	1	0.902	0.951	8.456	1.093	1.093	0.000	0.000	0.000	0.000
23	B	25	ALA	0	0.045	0.021	7.876	-0.343	-0.343	0.000	0.000	0.000	0.000
24	B	26	SER	0	-0.055	-0.034	5.633	-0.080	-0.080	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.010	-0.002	7.786	0.356	0.356	0.000	0.000	0.000	0.000
26	B	28	GLY	0	-0.032	-0.010	9.224	-0.060	-0.060	0.000	0.000	0.000	0.000
27	B	29	THR	0	0.012	-0.003	12.166	-0.095	-0.095	0.000	0.000	0.000	0.000
28	B	30	PHE	0	0.001	0.000	12.331	0.138	0.138	0.000	0.000	0.000	0.000
29	B	31	SER	0	-0.017	-0.009	14.066	0.055	0.055	0.000	0.000	0.000	0.000
30	B	32	MET	0	0.062	0.031	15.758	-0.127	-0.127	0.000	0.000	0.000	0.000
31	B	33	TYR	0	-0.027	-0.011	10.756	0.122	0.122	0.000	0.000	0.000	0.000
32	B	34	GLY	0	0.000	0.005	14.798	-0.125	-0.125	0.000	0.000	0.000	0.000
33	B	35	PHE	0	-0.062	-0.031	10.282	0.118	0.118	0.000	0.000	0.000	0.000
34	B	35	ASN	0	0.025	0.007	13.120	-0.136	-0.136	0.000	0.000	0.000	0.000
35	B	36	TRP	0	-0.014	-0.002	12.965	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	37	VAL	0	0.002	-0.002	13.875	0.031	0.031	0.000	0.000	0.000	0.000
37	B	38	ARG	1	0.774	0.864	14.265	0.066	0.066	0.000	0.000	0.000	0.000
38	B	39	GLN	0	0.035	0.020	15.358	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	40	ALA	0	0.044	0.037	17.810	-0.048	-0.048	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.004	-0.020	19.058	0.000	0.000	0.000	0.000	0.000	0.000
41	B	42	GLY	0	-0.001	0.012	19.679	0.025	0.025	0.000	0.000	0.000	0.000
42	B	43	HIS	0	-0.057	-0.018	20.795	0.043	0.043	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.029	0.014	19.955	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	45	LEU	0	-0.003	-0.006	14.757	-0.029	-0.029	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.763	-0.850	18.724	-0.049	-0.049	0.000	0.000	0.000	0.000
46	B	47	TRP	0	-0.013	-0.007	17.136	-0.054	-0.054	0.000	0.000	0.000	0.000
47	B	48	MET	0	-0.054	-0.019	18.427	-0.025	-0.025	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.052	0.000	18.823	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.023	0.026	17.587	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	51	ILE	0	-0.049	-0.004	17.042	-0.030	-0.030	0.000	0.000	0.000	0.000
51	B	52	ILE	0	0.078	0.037	17.412	0.047	0.047	0.000	0.000	0.000	0.000
52	B	52	PRO	0	-0.048	-0.026	16.611	-0.025	-0.025	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.004	0.012	19.507	-0.036	-0.036	0.000	0.000	0.000	0.000
54	B	54	PHE	0	0.036	0.027	21.383	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	55	GLY	0	-0.019	0.001	23.400	-0.029	-0.029	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.024	0.001	23.386	-0.031	-0.031	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.039	-0.049	21.546	0.009	0.009	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.002	-0.002	22.365	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.048	0.013	22.217	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.020	0.023	23.456	0.005	0.005	0.000	0.000	0.000	0.000
61	B	61	GLN	0	0.031	-0.005	25.300	-0.021	-0.021	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.833	0.909	24.650	0.060	0.060	0.000	0.000	0.000	0.000
63	B	63	PHE	0	0.017	0.006	22.638	-0.017	-0.017	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.953	0.970	26.374	-0.031	-0.031	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.034	-0.009	29.159	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	66	ARG	1	0.761	0.860	25.851	0.092	0.092	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.024	0.015	21.987	-0.019	-0.019	0.000	0.000	0.000	0.000
68	B	68	THR	0	-0.050	-0.024	22.736	0.020	0.020	0.000	0.000	0.000	0.000
69	B	69	PHE	0	0.015	0.017	17.873	-0.027	-0.027	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.002	0.000	19.289	0.012	0.012	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.010	-0.006	17.518	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.779	-0.850	17.661	0.059	0.059	0.000	0.000	0.000	0.000
73	B	73	GLN	0	0.019	0.005	17.430	-0.024	-0.024	0.000	0.000	0.000	0.000
74	B	74	ALA	0	-0.034	-0.012	17.959	0.035	0.035	0.000	0.000	0.000	0.000
75	B	75	THR	0	-0.045	-0.061	15.651	-0.011	-0.011	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.017	0.006	13.356	-0.015	-0.015	0.000	0.000	0.000	0.000
77	B	77	THR	0	-0.043	-0.027	12.613	-0.068	-0.068	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.008	0.005	13.131	0.053	0.053	0.000	0.000	0.000	0.000
79	B	79	TYR	0	-0.009	-0.024	13.934	-0.134	-0.134	0.000	0.000	0.000	0.000
80	B	80	MET	0	0.010	0.024	16.311	0.066	0.066	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.923	-0.955	18.101	-0.179	-0.179	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.008	-0.005	20.973	0.027	0.027	0.000	0.000	0.000	0.000
83	B	82	THR	0	0.064	0.005	22.683	-0.020	-0.020	0.000	0.000	0.000	0.000
84	B	82	ASN	0	-0.038	-0.007	26.256	0.008	0.008	0.000	0.000	0.000	0.000
85	B	82	LEU	0	-0.012	0.005	22.979	0.006	0.006	0.000	0.000	0.000	0.000
86	B	83	ARG	1	0.928	0.954	26.772	0.112	0.112	0.000	0.000	0.000	0.000
87	B	84	SER	0	0.066	0.028	26.343	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	85	ASP	-1	-0.918	-0.956	25.826	-0.137	-0.137	0.000	0.000	0.000	0.000
89	B	86	ASP	-1	-0.724	-0.818	22.739	-0.132	-0.132	0.000	0.000	0.000	0.000
90	B	87	THR	0	-0.046	-0.018	21.281	-0.032	-0.032	0.000	0.000	0.000	0.000
91	B	88	ALA	0	0.000	0.002	18.359	0.014	0.014	0.000	0.000	0.000	0.000
92	B	89	VAL	0	0.004	-0.001	12.388	-0.042	-0.042	0.000	0.000	0.000	0.000
93	B	90	TYR	0	-0.012	-0.031	14.053	0.087	0.087	0.000	0.000	0.000	0.000
94	B	91	TYR	0	0.003	-0.010	9.131	-0.157	-0.157	0.000	0.000	0.000	0.000
95	B	93	ALA	0	0.013	0.000	8.615	0.008	0.008	0.000	0.000	0.000	0.000
96	B	94	ARG	1	0.819	0.886	7.561	-2.758	-2.758	0.000	0.000	0.000	0.000
97	B	95	ASP	-1	-0.754	-0.865	11.399	0.687	0.687	0.000	0.000	0.000	0.000
98	B	96	PHE	0	0.011	-0.025	13.235	0.111	0.111	0.000	0.000	0.000	0.000
99	B	97	GLY	0	0.084	0.049	16.038	-0.048	-0.048	0.000	0.000	0.000	0.000
100	B	98	PRO	0	-0.070	-0.020	18.817	0.028	0.028	0.000	0.000	0.000	0.000
101	B	99	ASP	-1	-0.779	-0.897	20.347	0.452	0.452	0.000	0.000	0.000	0.000
102	B	100	TRP	0	-0.053	-0.029	23.925	-0.029	-0.029	0.000	0.000	0.000	0.000
103	B	100	GLU	-1	-0.950	-0.975	22.688	0.552	0.552	0.000	0.000	0.000	0.000
104	B	100	ASP	-1	-0.849	-0.890	24.947	0.326	0.326	0.000	0.000	0.000	0.000
105	B	100	GLY	0	-0.078	-0.048	22.855	0.047	0.047	0.000	0.000	0.000	0.000
106	B	100	ASP	-1	-0.899	-0.961	22.523	0.447	0.447	0.000	0.000	0.000	0.000
107	B	100	SER	0	-0.111	-0.071	24.941	-0.033	-0.033	0.000	0.000	0.000	0.000
108	B	100	TYR	0	-0.039	-0.026	26.766	-0.033	-0.033	0.000	0.000	0.000	0.000
109	B	100	ASP	-1	-0.905	-0.941	25.226	0.452	0.452	0.000	0.000	0.000	0.000
110	B	100	GLY	0	-0.008	-0.015	26.737	-0.023	-0.023	0.000	0.000	0.000	0.000
111	B	100	SER	0	-0.131	-0.075	23.656	-0.036	-0.036	0.000	0.000	0.000	0.000
112	B	100	GLY	0	0.109	0.081	22.022	0.038	0.038	0.000	0.000	0.000	0.000
113	B	100	ARG	1	0.764	0.850	17.578	-0.585	-0.585	0.000	0.000	0.000	0.000
114	B	100	GLY	0	-0.086	-0.034	18.948	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	100	PHE	0	-0.055	-0.020	15.240	-0.040	-0.040	0.000	0.000	0.000	0.000
116	B	100	PHE	0	-0.009	-0.024	12.158	0.011	0.011	0.000	0.000	0.000	0.000
117	B	101	ASP	-1	-0.791	-0.862	10.337	2.114	2.114	0.000	0.000	0.000	0.000
118	B	102	PHE	0	-0.045	-0.024	2.297	-1.496	-0.939	3.224	-1.124	-2.657	-0.002
119	B	103	TRP	0	0.015	-0.007	6.117	-0.716	-0.716	0.000	0.000	0.000	0.000
120	B	104	GLY	0	0.036	0.032	4.113	0.377	0.472	-0.001	-0.015	-0.079	0.000
121	B	105	GLN	0	-0.117	-0.071	4.705	0.480	0.556	-0.001	-0.002	-0.073	0.000
122	B	106	GLY	0	0.018	0.021	6.046	0.251	0.251	0.000	0.000	0.000	0.000
123	B	107	THR	0	-0.045	-0.028	9.483	-0.126	-0.126	0.000	0.000	0.000	0.000
124	B	108	LEU	0	-0.035	-0.019	12.455	0.101	0.101	0.000	0.000	0.000	0.000
125	B	109	VAL	0	0.024	0.022	15.383	-0.012	-0.012	0.000	0.000	0.000	0.000
126	B	110	THR	0	0.002	-0.007	18.507	0.028	0.028	0.000	0.000	0.000	0.000
127	B	111	VAL	0	-0.012	0.004	21.960	0.001	0.001	0.000	0.000	0.000	0.000
128	B	112	SER	0	0.020	-0.002	25.268	0.018	0.018	0.000	0.000	0.000	0.000
129	B	113	SER	0	0.039	0.012	28.189	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	114	ALA	0	0.014	0.025	29.074	0.004	0.004	0.000	0.000	0.000	0.000
131	B	115	SER	0	-0.008	-0.005	28.714	0.001	0.001	0.000	0.000	0.000	0.000
132	B	116	THR	0	-0.029	-0.027	23.981	-0.013	-0.013	0.000	0.000	0.000	0.000
133	B	117	LYS	1	0.835	0.909	25.762	0.316	0.316	0.000	0.000	0.000	0.000
134	B	118	GLY	0	0.058	0.032	24.182	-0.025	-0.025	0.000	0.000	0.000	0.000
135	B	119	PRO	0	-0.033	-0.015	21.945	0.027	0.027	0.000	0.000	0.000	0.000
136	B	120	SER	0	0.005	-0.008	25.247	0.007	0.007	0.000	0.000	0.000	0.000
137	B	121	VAL	0	-0.005	0.006	23.533	0.002	0.002	0.000	0.000	0.000	0.000
138	B	122	PHE	0	-0.008	-0.008	26.838	0.019	0.019	0.000	0.000	0.000	0.000
139	B	123	PRO	0	0.019	0.018	28.412	-0.018	-0.018	0.000	0.000	0.000	0.000
140	B	124	LEU	0	-0.037	-0.018	27.482	0.022	0.022	0.000	0.000	0.000	0.000
141	B	125	ALA	0	0.019	0.000	29.994	-0.012	-0.012	0.000	0.000	0.000	0.000
142	B	126	PRO	0	0.015	0.030	30.422	0.008	0.008	0.000	0.000	0.000	0.000
143	B	127	SER	0	0.035	-0.001	32.691	0.017	0.017	0.000	0.000	0.000	0.000
144	B	128	SER	0	0.043	0.017	36.256	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	129	LYS	1	0.860	0.917	37.739	0.177	0.177	0.000	0.000	0.000	0.000
146	B	130	SER	0	-0.009	0.003	32.489	0.003	0.003	0.000	0.000	0.000	0.000
147	B	131	THR	0	-0.012	0.002	33.010	-0.012	-0.012	0.000	0.000	0.000	0.000
148	B	132	SER	0	-0.012	-0.016	33.758	0.014	0.014	0.000	0.000	0.000	0.000
149	B	133	GLY	0	0.057	0.032	33.998	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	134	GLY	0	0.000	-0.001	33.896	0.001	0.001	0.000	0.000	0.000	0.000
151	B	135	THR	0	-0.049	-0.007	28.701	-0.011	-0.011	0.000	0.000	0.000	0.000
152	B	136	ALA	0	0.025	0.009	30.102	0.018	0.018	0.000	0.000	0.000	0.000
153	B	137	ALA	0	0.015	0.020	28.348	-0.023	-0.023	0.000	0.000	0.000	0.000
154	B	138	LEU	0	-0.016	0.006	25.674	0.025	0.025	0.000	0.000	0.000	0.000
155	B	139	GLY	0	0.062	0.007	25.160	-0.027	-0.027	0.000	0.000	0.000	0.000
156	B	140	CYS	0	-0.052	0.015	20.332	-0.024	-0.024	0.000	0.000	0.000	0.000
157	B	141	LEU	0	0.043	0.033	24.833	-0.018	-0.018	0.000	0.000	0.000	0.000
158	B	142	VAL	0	-0.037	-0.022	22.127	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	143	LYS	1	0.908	0.916	25.384	0.252	0.252	0.000	0.000	0.000	0.000
160	B	144	ASP	-1	-0.808	-0.865	28.158	-0.262	-0.262	0.000	0.000	0.000	0.000
161	B	145	TYR	0	-0.025	-0.029	21.382	0.008	0.008	0.000	0.000	0.000	0.000
162	B	146	PHE	0	0.062	0.036	24.946	0.008	0.008	0.000	0.000	0.000	0.000
163	B	147	PRO	0	0.031	0.035	21.196	0.001	0.001	0.000	0.000	0.000	0.000
164	B	148	GLU	-1	-0.749	-0.863	19.247	-0.544	-0.544	0.000	0.000	0.000	0.000
165	B	149	PRO	0	-0.002	0.002	14.796	0.022	0.022	0.000	0.000	0.000	0.000
166	B	150	VAL	0	-0.034	-0.027	17.614	-0.007	-0.007	0.000	0.000	0.000	0.000
167	B	151	THR	0	-0.018	-0.002	12.354	0.006	0.006	0.000	0.000	0.000	0.000
168	B	152	VAL	0	-0.008	-0.021	15.195	0.069	0.069	0.000	0.000	0.000	0.000
169	B	153	SER	0	0.000	0.016	13.645	-0.101	-0.101	0.000	0.000	0.000	0.000
170	B	154	TRP	0	0.019	0.002	15.698	0.126	0.126	0.000	0.000	0.000	0.000
171	B	155	ASN	0	0.007	-0.006	16.763	-0.067	-0.067	0.000	0.000	0.000	0.000
172	B	156	SER	0	-0.025	-0.023	15.156	0.001	0.001	0.000	0.000	0.000	0.000
173	B	157	GLY	0	0.014	0.015	12.463	-0.135	-0.135	0.000	0.000	0.000	0.000
174	B	158	ALA	0	-0.039	-0.010	13.347	-0.046	-0.046	0.000	0.000	0.000	0.000
175	B	159	LEU	0	-0.033	-0.013	15.598	0.089	0.089	0.000	0.000	0.000	0.000
176	B	160	THR	0	0.018	0.000	12.501	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	161	SER	0	0.042	0.015	15.965	0.047	0.047	0.000	0.000	0.000	0.000
178	B	162	GLY	0	0.047	0.017	18.459	0.016	0.016	0.000	0.000	0.000	0.000
179	B	163	VAL	0	-0.056	-0.019	17.794	0.036	0.036	0.000	0.000	0.000	0.000
180	B	164	HIS	0	0.005	0.012	19.663	-0.018	-0.018	0.000	0.000	0.000	0.000
181	B	165	THR	0	-0.011	-0.012	17.565	0.031	0.031	0.000	0.000	0.000	0.000
182	B	166	PHE	0	-0.010	0.013	19.817	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	167	PRO	0	0.030	0.013	20.709	-0.032	-0.032	0.000	0.000	0.000	0.000
184	B	168	ALA	0	-0.013	-0.006	21.641	0.028	0.028	0.000	0.000	0.000	0.000
185	B	169	VAL	0	-0.007	-0.004	23.528	0.021	0.021	0.000	0.000	0.000	0.000
186	B	170	LEU	0	-0.034	-0.016	27.248	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	171	GLN	0	-0.026	-0.023	28.710	0.022	0.022	0.000	0.000	0.000	0.000
188	B	172	SER	0	0.041	0.008	32.035	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	173	SER	0	-0.008	0.000	33.067	0.006	0.006	0.000	0.000	0.000	0.000
190	B	174	GLY	0	0.027	0.017	31.878	0.002	0.002	0.000	0.000	0.000	0.000
191	B	175	LEU	0	-0.059	-0.021	28.779	-0.014	-0.014	0.000	0.000	0.000	0.000
192	B	176	TYR	0	0.039	0.016	24.490	0.009	0.009	0.000	0.000	0.000	0.000
193	B	177	SER	0	-0.017	-0.006	26.337	0.006	0.006	0.000	0.000	0.000	0.000
194	B	178	LEU	0	0.019	0.029	19.710	0.006	0.006	0.000	0.000	0.000	0.000
195	B	179	SER	0	0.001	-0.015	23.624	0.020	0.020	0.000	0.000	0.000	0.000
196	B	180	SER	0	0.012	0.006	19.669	-0.025	-0.025	0.000	0.000	0.000	0.000
197	B	181	VAL	0	0.014	-0.005	22.216	0.032	0.032	0.000	0.000	0.000	0.000
198	B	182	VAL	0	0.025	0.013	21.414	-0.041	-0.041	0.000	0.000	0.000	0.000
199	B	183	THR	0	-0.019	0.000	23.785	0.036	0.036	0.000	0.000	0.000	0.000
200	B	184	VAL	0	0.017	0.006	24.079	-0.024	-0.024	0.000	0.000	0.000	0.000
201	B	185	PRO	0	0.069	0.030	25.989	0.025	0.025	0.000	0.000	0.000	0.000
202	B	186	SER	0	0.046	0.016	29.203	-0.012	-0.012	0.000	0.000	0.000	0.000
203	B	187	SER	0	-0.010	-0.004	31.917	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	188	SER	0	-0.020	-0.009	27.786	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	189	LEU	0	0.002	-0.004	29.647	-0.009	-0.009	0.000	0.000	0.000	0.000
206	B	190	GLY	0	0.002	0.010	31.391	0.001	0.001	0.000	0.000	0.000	0.000
207	B	191	THR	0	-0.047	-0.024	30.468	0.004	0.004	0.000	0.000	0.000	0.000
208	B	192	GLN	0	-0.032	-0.012	23.601	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	193	THR	0	0.013	0.009	25.104	0.005	0.005	0.000	0.000	0.000	0.000
210	B	194	TYR	0	0.035	0.005	23.053	-0.043	-0.043	0.000	0.000	0.000	0.000
211	B	195	ILE	0	0.013	-0.011	21.368	0.034	0.034	0.000	0.000	0.000	0.000
212	B	197	ASN	0	0.002	-0.019	16.387	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	198	VAL	0	0.038	0.024	16.876	-0.077	-0.077	0.000	0.000	0.000	0.000
214	B	199	ASN	0	-0.024	-0.025	14.242	-0.071	-0.071	0.000	0.000	0.000	0.000
215	B	200	HIS	1	0.861	0.898	17.087	0.472	0.472	0.000	0.000	0.000	0.000
216	B	201	LYS	1	0.938	0.974	11.515	1.179	1.179	0.000	0.000	0.000	0.000
217	B	202	PRO	0	0.041	0.034	16.947	0.040	0.040	0.000	0.000	0.000	0.000
218	B	203	SER	0	-0.019	-0.012	19.946	0.039	0.039	0.000	0.000	0.000	0.000
219	B	204	ASN	0	-0.016	-0.010	18.504	-0.024	-0.024	0.000	0.000	0.000	0.000
220	B	205	THR	0	0.006	0.034	19.803	0.015	0.015	0.000	0.000	0.000	0.000
221	B	206	LYS	1	0.865	0.925	15.641	0.691	0.691	0.000	0.000	0.000	0.000
222	B	207	VAL	0	-0.015	-0.010	19.460	0.051	0.051	0.000	0.000	0.000	0.000
223	B	208	ASP	-1	-0.784	-0.868	19.092	-0.691	-0.691	0.000	0.000	0.000	0.000
224	B	209	LYS	1	0.873	0.919	21.793	0.388	0.388	0.000	0.000	0.000	0.000
225	B	210	LYS	1	0.841	0.923	24.553	0.287	0.287	0.000	0.000	0.000	0.000
226	B	211	VAL	0	-0.037	-0.023	25.951	0.022	0.022	0.000	0.000	0.000	0.000
227	B	212	GLU	-1	-0.851	-0.917	28.354	-0.289	-0.289	0.000	0.000	0.000	0.000
228	B	213	PRO	0	0.031	0.007	31.213	0.005	0.005	0.000	0.000	0.000	0.000
229	B	214	LYS	1	0.911	0.961	34.643	0.189	0.189	0.000	0.000	0.000	0.000
230	B	215	SER	0	0.045	0.032	36.998	0.007	0.007	0.000	0.000	0.000	0.000
231	B	216	CYS	0	0.005	0.006	40.066	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)