FMO DATABASE

FMODB ID: Z69VN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2425263.425072
FMO2-HF: Nuclear repulsion	2337763.480887
FMO2-HF: Total energy	-87499.944185
FMO2-MP2: Total energy	-87753.59184

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.
2.682	3.249	7.267	-1.856	-5.98	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 : 0.017 / q_NPA : -0.001

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	0.034	0.003	2.777	0.429	2.829	0.046	-0.741	-1.705	0.004
4	B	6	GLU	-1	-0.979	-0.970	3.612	-4.481	-3.872	0.005	-0.260	-0.355	-0.002
5	B	7	GLN	0	0.035	0.002	5.531	0.920	0.920	0.000	0.000	0.000	0.000
6	B	8	SER	0	0.050	0.041	8.234	-0.121	-0.121	0.000	0.000	0.000	0.000
7	B	9	GLY	0	-0.030	-0.012	11.248	-0.043	-0.043	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.002	-0.001	13.089	0.086	0.086	0.000	0.000	0.000	0.000
9	B	11	GLU	-1	-0.913	-0.962	15.169	-0.425	-0.425	0.000	0.000	0.000	0.000
10	B	12	VAL	0	-0.027	-0.008	18.795	0.030	0.030	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.887	0.950	21.400	0.264	0.264	0.000	0.000	0.000	0.000
12	B	14	LYS	1	0.981	0.993	24.099	0.205	0.205	0.000	0.000	0.000	0.000
13	B	15	PRO	0	0.015	0.018	27.502	0.002	0.002	0.000	0.000	0.000	0.000
14	B	16	GLY	0	-0.060	-0.031	28.937	0.001	0.001	0.000	0.000	0.000	0.000
15	B	17	SER	0	-0.070	-0.048	26.085	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	18	SER	0	0.088	0.024	24.431	0.016	0.016	0.000	0.000	0.000	0.000
17	B	19	VAL	0	-0.048	-0.023	18.211	-0.023	-0.023	0.000	0.000	0.000	0.000
18	B	20	GLN	0	0.046	0.028	17.450	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	21	VAL	0	-0.024	-0.001	12.460	-0.061	-0.061	0.000	0.000	0.000	0.000
20	B	22	SER	0	-0.005	-0.006	12.485	0.035	0.035	0.000	0.000	0.000	0.000
21	B	23	CYS	0	-0.038	-0.005	7.872	0.000	0.000	0.000	0.000	0.000	0.000
22	B	24	LYS	1	0.974	1.006	8.410	1.244	1.244	0.000	0.000	0.000	0.000
23	B	25	ALA	0	0.052	0.033	7.273	-0.386	-0.386	0.000	0.000	0.000	0.000
24	B	26	SER	0	-0.064	-0.052	5.691	-0.298	-0.298	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.010	0.002	7.647	0.010	0.010	0.000	0.000	0.000	0.000
26	B	28	GLY	0	-0.040	-0.011	9.080	0.043	0.043	0.000	0.000	0.000	0.000
27	B	29	THR	0	0.019	-0.002	11.642	0.051	0.051	0.000	0.000	0.000	0.000
28	B	30	PHE	0	0.006	0.009	11.851	0.093	0.093	0.000	0.000	0.000	0.000
29	B	31	SER	0	-0.010	0.005	13.602	0.114	0.114	0.000	0.000	0.000	0.000
30	B	32	MET	0	0.050	0.017	15.309	-0.099	-0.099	0.000	0.000	0.000	0.000
31	B	33	TYR	0	-0.016	-0.005	10.698	0.103	0.103	0.000	0.000	0.000	0.000
32	B	34	GLY	0	-0.011	-0.003	14.328	-0.171	-0.171	0.000	0.000	0.000	0.000
33	B	35	PHE	0	-0.066	-0.043	9.882	0.155	0.155	0.000	0.000	0.000	0.000
34	B	35	ASN	0	0.017	-0.005	13.032	-0.203	-0.203	0.000	0.000	0.000	0.000
35	B	36	TRP	0	0.006	0.013	12.721	0.035	0.035	0.000	0.000	0.000	0.000
36	B	37	VAL	0	-0.001	0.004	13.618	0.013	0.013	0.000	0.000	0.000	0.000
37	B	38	ARG	1	0.790	0.863	14.130	-0.048	-0.048	0.000	0.000	0.000	0.000
38	B	39	GLN	0	0.005	-0.018	15.244	0.029	0.029	0.000	0.000	0.000	0.000
39	B	40	ALA	0	0.033	0.036	17.569	-0.057	-0.057	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.015	-0.013	18.395	0.022	0.022	0.000	0.000	0.000	0.000
41	B	42	GLY	0	0.005	0.009	19.650	0.007	0.007	0.000	0.000	0.000	0.000
42	B	43	HIS	0	-0.060	-0.025	20.730	0.033	0.033	0.000	0.000	0.000	0.000
43	B	44	GLY	0	0.034	0.013	19.799	0.008	0.008	0.000	0.000	0.000	0.000
44	B	45	LEU	0	0.001	0.005	14.770	-0.037	-0.037	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.788	-0.876	18.364	0.080	0.080	0.000	0.000	0.000	0.000
46	B	47	TRP	0	-0.001	-0.007	17.277	-0.058	-0.058	0.000	0.000	0.000	0.000
47	B	48	MET	0	-0.043	-0.018	18.219	-0.048	-0.048	0.000	0.000	0.000	0.000
48	B	49	GLY	0	0.048	-0.001	18.480	-0.024	-0.024	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.019	0.022	17.321	0.023	0.023	0.000	0.000	0.000	0.000
50	B	51	ILE	0	-0.037	-0.016	16.859	-0.044	-0.044	0.000	0.000	0.000	0.000
51	B	52	ILE	0	0.062	0.039	17.105	0.049	0.049	0.000	0.000	0.000	0.000
52	B	52	PRO	0	-0.055	-0.040	16.193	-0.040	-0.040	0.000	0.000	0.000	0.000
53	B	53	ILE	0	0.010	0.014	18.878	-0.035	-0.035	0.000	0.000	0.000	0.000
54	B	54	PHE	0	0.021	0.033	20.706	-0.019	-0.019	0.000	0.000	0.000	0.000
55	B	55	GLY	0	-0.019	0.005	22.453	-0.026	-0.026	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.030	-0.003	22.918	-0.019	-0.019	0.000	0.000	0.000	0.000
57	B	57	SER	0	-0.017	-0.016	21.348	0.011	0.011	0.000	0.000	0.000	0.000
58	B	58	ASN	0	0.002	0.000	22.148	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	TYR	0	0.017	0.000	22.017	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.021	0.030	23.243	0.004	0.004	0.000	0.000	0.000	0.000
61	B	61	GLN	0	0.045	-0.003	25.006	-0.032	-0.032	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.866	0.956	25.036	-0.070	-0.070	0.000	0.000	0.000	0.000
63	B	63	PHE	0	-0.002	-0.012	22.366	-0.020	-0.020	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.976	0.990	26.147	-0.072	-0.072	0.000	0.000	0.000	0.000
65	B	65	GLY	0	-0.047	-0.019	28.722	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	66	ARG	1	0.777	0.876	25.578	0.032	0.032	0.000	0.000	0.000	0.000
67	B	67	VAL	0	0.000	0.005	21.933	-0.020	-0.020	0.000	0.000	0.000	0.000
68	B	68	THR	0	0.002	0.014	22.354	0.021	0.021	0.000	0.000	0.000	0.000
69	B	69	PHE	0	0.011	0.002	17.768	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.001	0.003	18.956	0.009	0.009	0.000	0.000	0.000	0.000
71	B	71	ALA	0	0.018	0.001	17.093	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.788	-0.858	17.153	-0.190	-0.190	0.000	0.000	0.000	0.000
73	B	73	GLN	0	0.000	-0.016	17.136	-0.050	-0.050	0.000	0.000	0.000	0.000
74	B	74	ALA	0	-0.023	0.000	17.805	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	75	THR	0	-0.040	-0.053	15.523	-0.051	-0.051	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.039	-0.010	12.622	-0.100	-0.100	0.000	0.000	0.000	0.000
77	B	77	THR	0	-0.021	-0.022	12.165	-0.124	-0.124	0.000	0.000	0.000	0.000
78	B	78	ALA	0	-0.005	0.002	12.580	0.085	0.085	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.010	-0.025	13.577	-0.132	-0.132	0.000	0.000	0.000	0.000
80	B	80	MET	0	0.015	0.022	16.037	0.084	0.084	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.984	-0.987	17.716	-0.193	-0.193	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.009	0.001	20.685	0.034	0.034	0.000	0.000	0.000	0.000
83	B	82	THR	0	0.056	0.005	22.337	-0.025	-0.025	0.000	0.000	0.000	0.000
84	B	82	ASN	0	-0.048	-0.033	25.855	0.017	0.017	0.000	0.000	0.000	0.000
85	B	82	LEU	0	-0.015	0.009	22.471	0.012	0.012	0.000	0.000	0.000	0.000
86	B	83	ARG	1	0.979	0.984	26.381	0.075	0.075	0.000	0.000	0.000	0.000
87	B	84	SER	0	0.071	0.016	26.011	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	85	ASP	-1	-0.941	-0.964	25.584	-0.053	-0.053	0.000	0.000	0.000	0.000
89	B	86	ASP	-1	-0.728	-0.819	22.635	-0.049	-0.049	0.000	0.000	0.000	0.000
90	B	87	THR	0	-0.042	-0.005	21.092	-0.033	-0.033	0.000	0.000	0.000	0.000
91	B	88	ALA	0	-0.023	-0.017	18.054	0.030	0.030	0.000	0.000	0.000	0.000
92	B	89	VAL	0	0.000	0.013	12.263	-0.068	-0.068	0.000	0.000	0.000	0.000
93	B	90	TYR	0	-0.033	-0.055	13.773	0.108	0.108	0.000	0.000	0.000	0.000
94	B	91	TYR	0	0.002	0.002	8.778	-0.178	-0.178	0.000	0.000	0.000	0.000
95	B	93	ALA	0	0.019	-0.009	8.386	0.150	0.150	0.000	0.000	0.000	0.000
96	B	94	ARG	1	0.832	0.909	7.533	-3.218	-3.218	0.000	0.000	0.000	0.000
97	B	95	ASP	-1	-0.751	-0.863	11.065	0.966	0.966	0.000	0.000	0.000	0.000
98	B	96	PHE	0	-0.009	-0.021	13.481	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	97	GLY	0	0.084	0.020	15.400	-0.029	-0.029	0.000	0.000	0.000	0.000
100	B	98	PRO	0	-0.076	-0.018	17.495	-0.033	-0.033	0.000	0.000	0.000	0.000
101	B	99	ASP	-1	-0.748	-0.838	20.171	0.534	0.534	0.000	0.000	0.000	0.000
102	B	100	TRP	0	-0.037	-0.026	23.483	-0.037	-0.037	0.000	0.000	0.000	0.000
103	B	100	GLU	-1	-0.919	-0.956	23.047	0.472	0.472	0.000	0.000	0.000	0.000
104	B	100	ASP	-1	-0.906	-0.907	24.489	0.366	0.366	0.000	0.000	0.000	0.000
105	B	100	GLY	0	-0.087	-0.074	22.355	0.046	0.046	0.000	0.000	0.000	0.000
106	B	100	ASP	-1	-0.792	-0.959	22.369	0.566	0.566	0.000	0.000	0.000	0.000
107	B	100	SER	0	-0.237	-0.145	24.872	-0.049	-0.049	0.000	0.000	0.000	0.000
108	B	100	TYR	0	-0.032	-0.025	26.677	-0.035	-0.035	0.000	0.000	0.000	0.000
109	B	100	ASP	-1	-0.912	-0.937	25.030	0.583	0.583	0.000	0.000	0.000	0.000
110	B	100	GLY	0	-0.006	-0.005	26.608	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	100	SER	0	-0.128	-0.062	22.891	-0.024	-0.024	0.000	0.000	0.000	0.000
112	B	100	GLY	0	0.111	0.071	22.549	0.029	0.029	0.000	0.000	0.000	0.000
113	B	100	ARG	1	0.754	0.875	16.974	-0.606	-0.606	0.000	0.000	0.000	0.000
114	B	100	GLY	0	-0.034	-0.011	18.834	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	100	PHE	0	-0.055	-0.016	14.905	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	100	PHE	0	-0.008	-0.029	12.039	0.014	0.014	0.000	0.000	0.000	0.000
117	B	101	ASP	-1	-0.807	-0.888	9.929	2.871	2.871	0.000	0.000	0.000	0.000
118	B	102	PHE	0	-0.021	-0.019	2.143	1.345	-1.254	7.218	-0.840	-3.780	-0.001
119	B	103	TRP	0	0.019	0.006	6.620	-0.963	-0.963	0.000	0.000	0.000	0.000
120	B	104	GLY	0	0.027	0.023	3.960	0.567	0.665	-0.001	-0.012	-0.085	0.000
121	B	105	GLN	0	-0.090	-0.059	4.569	0.438	0.497	-0.001	-0.003	-0.055	0.000
122	B	106	GLY	0	0.014	0.015	6.017	0.276	0.276	0.000	0.000	0.000	0.000
123	B	107	THR	0	-0.011	-0.006	9.276	-0.194	-0.194	0.000	0.000	0.000	0.000
124	B	108	LEU	0	-0.063	-0.024	11.995	0.120	0.120	0.000	0.000	0.000	0.000
125	B	109	VAL	0	0.039	0.030	15.232	-0.035	-0.035	0.000	0.000	0.000	0.000
126	B	110	THR	0	-0.010	-0.010	18.153	0.050	0.050	0.000	0.000	0.000	0.000
127	B	111	VAL	0	-0.011	0.010	21.478	-0.012	-0.012	0.000	0.000	0.000	0.000
128	B	112	SER	0	0.025	-0.001	24.596	0.020	0.020	0.000	0.000	0.000	0.000
129	B	113	SER	0	-0.014	-0.013	27.449	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	114	ALA	0	-0.012	0.004	28.977	0.000	0.000	0.000	0.000	0.000	0.000
131	B	115	SER	0	0.008	-0.005	27.879	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	116	THR	0	-0.031	-0.020	23.488	-0.009	-0.009	0.000	0.000	0.000	0.000
133	B	117	LYS	1	0.944	0.968	25.321	0.261	0.261	0.000	0.000	0.000	0.000
134	B	118	GLY	0	0.019	0.013	23.949	-0.015	-0.015	0.000	0.000	0.000	0.000
135	B	119	PRO	0	-0.022	-0.013	22.221	0.026	0.026	0.000	0.000	0.000	0.000
136	B	120	SER	0	0.002	0.017	25.443	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	121	VAL	0	0.002	-0.008	23.497	0.004	0.004	0.000	0.000	0.000	0.000
138	B	122	PHE	0	-0.014	-0.020	26.806	0.008	0.008	0.000	0.000	0.000	0.000
139	B	123	PRO	0	0.006	0.005	28.318	-0.012	-0.012	0.000	0.000	0.000	0.000
140	B	124	LEU	0	-0.026	0.011	27.277	0.019	0.019	0.000	0.000	0.000	0.000
141	B	125	ALA	0	0.005	-0.019	30.071	-0.008	-0.008	0.000	0.000	0.000	0.000
142	B	126	PRO	0	0.016	0.029	30.506	0.013	0.013	0.000	0.000	0.000	0.000
143	B	127	SER	0	0.016	-0.013	32.900	0.007	0.007	0.000	0.000	0.000	0.000
144	B	128	SER	0	0.027	0.004	36.518	0.002	0.002	0.000	0.000	0.000	0.000
145	B	129	LYS	1	0.925	0.956	38.238	0.123	0.123	0.000	0.000	0.000	0.000
146	B	130	SER	0	-0.014	0.015	32.890	0.004	0.004	0.000	0.000	0.000	0.000
147	B	131	THR	0	-0.021	-0.004	33.506	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	132	SER	0	0.019	0.002	34.164	0.011	0.011	0.000	0.000	0.000	0.000
149	B	133	GLY	0	0.049	0.034	34.718	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	134	GLY	0	0.003	-0.001	34.989	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	135	THR	0	-0.045	-0.011	29.627	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	136	ALA	0	0.011	0.011	30.758	0.011	0.011	0.000	0.000	0.000	0.000
153	B	137	ALA	0	0.008	0.005	28.800	-0.014	-0.014	0.000	0.000	0.000	0.000
154	B	138	LEU	0	-0.030	-0.009	25.705	0.010	0.010	0.000	0.000	0.000	0.000
155	B	139	GLY	0	0.071	0.002	25.223	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	140	CYS	0	-0.088	0.003	20.246	-0.032	-0.032	0.000	0.000	0.000	0.000
157	B	141	LEU	0	0.028	0.022	25.055	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	142	VAL	0	-0.037	-0.022	21.951	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	143	LYS	1	0.961	0.961	25.202	0.216	0.216	0.000	0.000	0.000	0.000
160	B	144	ASP	-1	-0.860	-0.928	27.752	-0.230	-0.230	0.000	0.000	0.000	0.000
161	B	145	TYR	0	-0.024	-0.019	21.355	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	146	PHE	0	0.020	0.034	24.481	0.018	0.018	0.000	0.000	0.000	0.000
163	B	147	PRO	0	0.007	0.008	20.899	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	148	GLU	-1	-0.756	-0.865	18.995	-0.382	-0.382	0.000	0.000	0.000	0.000
165	B	149	PRO	0	0.001	-0.010	14.623	0.006	0.006	0.000	0.000	0.000	0.000
166	B	150	VAL	0	0.005	-0.014	17.481	-0.034	-0.034	0.000	0.000	0.000	0.000
167	B	151	THR	0	-0.025	0.001	12.086	0.044	0.044	0.000	0.000	0.000	0.000
168	B	152	VAL	0	0.004	-0.015	15.126	0.017	0.017	0.000	0.000	0.000	0.000
169	B	153	SER	0	-0.002	0.005	13.629	-0.052	-0.052	0.000	0.000	0.000	0.000
170	B	154	TRP	0	0.007	0.006	15.704	0.074	0.074	0.000	0.000	0.000	0.000
171	B	155	ASN	0	0.009	-0.004	17.246	-0.041	-0.041	0.000	0.000	0.000	0.000
172	B	156	SER	0	-0.017	-0.022	14.888	-0.014	-0.014	0.000	0.000	0.000	0.000
173	B	157	GLY	0	0.002	0.007	12.798	-0.155	-0.155	0.000	0.000	0.000	0.000
174	B	158	ALA	0	-0.027	-0.003	13.792	0.006	0.006	0.000	0.000	0.000	0.000
175	B	159	LEU	0	-0.040	-0.012	16.184	0.085	0.085	0.000	0.000	0.000	0.000
176	B	160	THR	0	0.014	-0.005	13.252	0.000	0.000	0.000	0.000	0.000	0.000
177	B	161	SER	0	0.010	-0.001	16.630	0.054	0.054	0.000	0.000	0.000	0.000
178	B	162	GLY	0	0.053	0.020	19.530	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	163	VAL	0	-0.062	-0.024	18.055	0.007	0.007	0.000	0.000	0.000	0.000
180	B	164	HIS	0	0.021	0.017	19.751	0.004	0.004	0.000	0.000	0.000	0.000
181	B	165	THR	0	-0.007	-0.010	17.566	0.000	0.000	0.000	0.000	0.000	0.000
182	B	166	PHE	0	-0.019	0.002	19.865	0.015	0.015	0.000	0.000	0.000	0.000
183	B	167	PRO	0	0.014	0.014	20.773	-0.034	-0.034	0.000	0.000	0.000	0.000
184	B	168	ALA	0	0.011	-0.001	21.695	0.011	0.011	0.000	0.000	0.000	0.000
185	B	169	VAL	0	-0.019	0.001	23.576	0.024	0.024	0.000	0.000	0.000	0.000
186	B	170	LEU	0	-0.031	-0.017	27.157	-0.017	-0.017	0.000	0.000	0.000	0.000
187	B	171	GLN	0	-0.059	-0.059	28.789	0.020	0.020	0.000	0.000	0.000	0.000
188	B	172	SER	0	0.056	0.019	31.961	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	173	SER	0	-0.017	-0.010	32.894	0.004	0.004	0.000	0.000	0.000	0.000
190	B	174	GLY	0	0.023	0.015	31.364	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	175	LEU	0	-0.067	-0.020	28.443	-0.016	-0.016	0.000	0.000	0.000	0.000
192	B	176	TYR	0	0.027	0.009	24.523	0.011	0.011	0.000	0.000	0.000	0.000
193	B	177	SER	0	-0.021	-0.012	26.292	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	178	LEU	0	0.025	0.038	19.866	0.014	0.014	0.000	0.000	0.000	0.000
195	B	179	SER	0	0.004	-0.006	23.857	0.000	0.000	0.000	0.000	0.000	0.000
196	B	180	SER	0	0.003	0.002	19.818	-0.008	-0.008	0.000	0.000	0.000	0.000
197	B	181	VAL	0	0.020	0.002	22.449	0.003	0.003	0.000	0.000	0.000	0.000
198	B	182	VAL	0	0.039	0.022	21.960	-0.019	-0.019	0.000	0.000	0.000	0.000
199	B	183	THR	0	-0.012	0.000	24.102	0.022	0.022	0.000	0.000	0.000	0.000
200	B	184	VAL	0	0.010	0.002	24.681	-0.012	-0.012	0.000	0.000	0.000	0.000
201	B	185	PRO	0	0.072	0.033	26.818	0.019	0.019	0.000	0.000	0.000	0.000
202	B	186	SER	0	0.059	0.023	30.054	-0.016	-0.016	0.000	0.000	0.000	0.000
203	B	187	SER	0	-0.026	-0.011	32.906	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	188	SER	0	-0.002	-0.003	28.609	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	189	LEU	0	-0.008	-0.005	29.984	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	190	GLY	0	-0.001	0.012	31.744	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	191	THR	0	-0.041	-0.022	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	192	GLN	0	-0.027	-0.012	23.801	-0.006	-0.006	0.000	0.000	0.000	0.000
209	B	193	THR	0	-0.034	-0.010	24.966	0.015	0.015	0.000	0.000	0.000	0.000
210	B	194	TYR	0	0.037	-0.003	23.493	-0.035	-0.035	0.000	0.000	0.000	0.000
211	B	195	ILE	0	0.020	0.001	21.145	0.029	0.029	0.000	0.000	0.000	0.000
212	B	197	ASN	0	-0.002	-0.021	16.216	-0.019	-0.019	0.000	0.000	0.000	0.000
213	B	198	VAL	0	0.041	0.018	17.075	-0.045	-0.045	0.000	0.000	0.000	0.000
214	B	199	ASN	0	-0.024	-0.007	13.666	-0.089	-0.089	0.000	0.000	0.000	0.000
215	B	200	HIS	1	0.853	0.896	16.690	0.470	0.470	0.000	0.000	0.000	0.000
216	B	201	LYS	1	0.969	0.973	12.216	1.192	1.192	0.000	0.000	0.000	0.000
217	B	202	PRO	0	0.035	0.036	16.717	0.024	0.024	0.000	0.000	0.000	0.000
218	B	203	SER	0	-0.002	0.001	19.417	0.033	0.033	0.000	0.000	0.000	0.000
219	B	204	ASN	0	-0.029	-0.009	19.001	-0.036	-0.036	0.000	0.000	0.000	0.000
220	B	205	THR	0	-0.004	0.015	19.991	0.022	0.022	0.000	0.000	0.000	0.000
221	B	206	LYS	1	0.927	0.957	14.977	0.819	0.819	0.000	0.000	0.000	0.000
222	B	207	VAL	0	-0.018	-0.006	19.157	0.038	0.038	0.000	0.000	0.000	0.000
223	B	208	ASP	-1	-0.811	-0.882	19.354	-0.719	-0.719	0.000	0.000	0.000	0.000
224	B	209	LYS	1	0.903	0.941	21.943	0.363	0.363	0.000	0.000	0.000	0.000
225	B	210	LYS	1	0.915	0.966	24.624	0.305	0.305	0.000	0.000	0.000	0.000
226	B	211	VAL	0	-0.043	-0.027	25.997	0.025	0.025	0.000	0.000	0.000	0.000
227	B	212	GLU	-1	-0.902	-0.955	28.348	-0.265	-0.265	0.000	0.000	0.000	0.000
228	B	213	PRO	0	0.015	0.001	31.469	0.008	0.008	0.000	0.000	0.000	0.000
229	B	214	LYS	1	0.952	0.987	34.782	0.160	0.160	0.000	0.000	0.000	0.000
230	B	215	SER	0	0.048	0.027	37.170	0.006	0.006	0.000	0.000	0.000	0.000
231	B	216	CYS	0	-0.028	-0.017	40.290	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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