FMO DATABASE

FMODB ID: G5YG1

Calculation Name: 1R3D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R3D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KQM4

Base Structure: X-ray

Registration Date: 2023-09-22

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3373574.093756
FMO2-HF: Nuclear repulsion	3275459.268447
FMO2-HF: Total energy	-98114.825309
FMO2-MP2: Total energy	-98404.149222

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(A:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-0.919	0.979	-0.022	-0.714	-1.162	0.004

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.025

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	A	2	LEU	0	0.016	0.011	3.754	1.200	2.751	-0.025	-0.655	-0.871	0.004
4	A	3	SER	0	0.024	0.020	6.507	0.505	0.505	0.000	0.000	0.000	0.000
5	A	4	ASN	0	-0.059	-0.048	7.643	-0.375	-0.375	0.000	0.000	0.000	0.000
6	A	5	GLN	0	0.026	0.019	10.929	0.123	0.123	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.013	0.007	14.035	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.040	-0.034	16.199	0.017	0.017	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.022	-0.017	19.928	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.018	0.008	21.874	0.001	0.001	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.973	0.982	20.246	-0.240	-0.240	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.042	0.027	17.490	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.034	-0.026	20.677	0.010	0.010	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.068	0.024	22.910	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.930	0.958	25.187	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.024	0.008	23.992	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.051	0.030	23.185	0.012	0.012	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.003	0.014	15.765	0.021	0.021	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.001	-0.002	20.447	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.001	0.001	15.059	0.031	0.031	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.016	-0.012	17.390	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.013	0.018	14.834	0.015	0.015	0.000	0.000	0.000	0.000
23	A	22	HIS	0	0.013	0.016	14.741	0.008	0.008	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.041	0.011	17.654	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.025	-0.009	17.522	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.027	-0.013	18.113	0.026	0.026	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.006	0.014	18.854	0.033	0.033	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.026	-0.007	15.809	0.011	0.011	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.057	0.018	15.426	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.009	-0.002	16.832	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.842	-0.903	19.757	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	TRP	0	-0.017	-0.019	18.715	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	32	GLN	0	-0.013	0.004	21.987	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.044	0.012	24.071	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.031	0.012	25.304	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.015	-0.002	20.654	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.001	-0.004	25.250	0.006	0.006	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.056	-0.032	28.312	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.018	-0.010	24.730	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.014	0.011	27.246	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.881	0.952	28.187	-0.068	-0.068	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.006	0.015	28.972	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.010	-0.005	28.251	0.012	0.012	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.033	-0.018	24.343	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.016	0.020	20.027	0.019	0.019	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.032	0.012	19.857	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.004	0.007	12.131	0.043	0.043	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.010	0.012	15.366	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.012	-0.019	10.589	0.079	0.079	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.803	-0.903	10.659	0.240	0.240	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.028	-0.028	9.933	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.077	0.017	7.745	0.132	0.132	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.021	-0.002	9.349	0.039	0.039	0.000	0.000	0.000	0.000
54	A	53	HIS	0	-0.027	-0.012	11.380	0.075	0.075	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.081	0.043	11.796	0.053	0.053	0.000	0.000	0.000	0.000
56	A	55	THR	0	-0.058	-0.036	14.099	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.045	-0.023	9.391	0.025	0.025	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.014	0.026	8.825	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.008	-0.023	13.846	0.023	0.023	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.786	-0.884	7.156	-2.590	-2.590	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.013	-0.018	8.782	-0.239	-0.239	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.044	-0.021	10.188	0.016	0.016	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.874	-0.934	8.529	-1.536	-1.536	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.014	-0.007	4.495	-0.646	-0.437	0.004	-0.051	-0.162	0.000
65	A	71	ILE	0	-0.030	0.004	6.991	0.255	0.255	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.817	-0.904	10.238	-0.648	-0.648	0.000	0.000	0.000	0.000
67	A	73	GLN	0	0.013	0.002	4.588	0.611	0.749	-0.001	-0.008	-0.129	0.000
68	A	74	THR	0	-0.028	-0.030	7.202	0.374	0.374	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.018	-0.008	8.388	0.344	0.344	0.000	0.000	0.000	0.000
70	A	76	GLN	0	0.022	0.009	9.606	0.090	0.090	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.032	-0.011	7.594	0.133	0.133	0.000	0.000	0.000	0.000
72	A	78	HIS	0	-0.075	-0.038	9.739	0.238	0.238	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.052	-0.023	13.214	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	80	THR	0	0.033	0.019	14.694	0.010	0.010	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.027	-0.003	17.319	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.928	-0.968	19.333	0.036	0.036	0.000	0.000	0.000	0.000
77	A	83	VAL	0	-0.087	-0.032	19.096	0.004	0.004	0.000	0.000	0.000	0.000
78	A	84	PRO	0	-0.025	0.005	20.514	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.016	0.008	17.458	0.019	0.019	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.001	0.002	20.628	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.005	0.004	16.834	0.010	0.010	0.000	0.000	0.000	0.000
82	A	88	VAL	0	0.016	0.008	19.852	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.018	0.010	19.628	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.001	0.006	20.588	0.012	0.012	0.000	0.000	0.000	0.000
85	A	91	SER	0	-0.005	-0.007	20.970	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.033	-0.017	16.439	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.085	0.041	17.277	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.000	-0.003	18.324	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.814	0.886	20.533	0.307	0.307	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.028	-0.007	14.053	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.041	0.028	17.231	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	98	MET	0	-0.023	-0.005	18.402	0.007	0.007	0.000	0.000	0.000	0.000
93	A	99	HIS	0	0.006	0.000	17.258	0.046	0.046	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.029	0.007	16.989	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	101	LEU	0	-0.044	-0.025	17.694	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.019	-0.008	20.902	0.018	0.018	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.025	-0.019	17.021	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	104	GLY	0	-0.008	0.014	20.103	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.015	-0.010	14.792	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.000	-0.009	13.810	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.015	0.000	16.699	0.052	0.052	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.841	0.923	9.101	0.824	0.824	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.013	-0.001	13.609	0.052	0.052	0.000	0.000	0.000	0.000
104	A	110	ASN	0	-0.014	0.008	17.402	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.007	-0.014	18.264	0.021	0.021	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.899	0.942	21.648	0.061	0.061	0.000	0.000	0.000	0.000
107	A	113	GLY	0	0.040	0.010	23.866	0.010	0.010	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.016	0.004	22.928	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	115	ILE	0	0.015	0.008	23.634	0.013	0.013	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.041	-0.016	22.661	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.732	-0.838	24.557	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.058	0.031	25.439	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.005	0.001	24.472	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	120	HIS	0	0.033	0.029	25.122	0.001	0.001	0.000	0.000	0.000	0.000
115	A	121	PHE	0	0.120	0.050	25.406	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	122	GLY	0	-0.007	-0.011	26.956	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.028	-0.010	27.692	0.012	0.012	0.000	0.000	0.000	0.000
118	A	124	GLN	0	-0.018	-0.019	30.427	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.816	-0.896	33.043	-0.150	-0.150	0.000	0.000	0.000	0.000
120	A	126	ASN	0	0.011	-0.016	32.665	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.905	-0.956	33.511	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.900	-0.953	32.904	-0.139	-0.139	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.865	0.953	27.710	0.229	0.229	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.005	0.001	29.559	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	131	ALA	0	0.027	0.014	31.392	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.892	0.939	25.421	0.192	0.192	0.000	0.000	0.000	0.000
127	A	133	TRP	0	-0.010	-0.008	22.219	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	134	GLN	0	0.038	0.029	27.336	0.001	0.001	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.010	-0.003	27.570	0.014	0.014	0.000	0.000	0.000	0.000
130	A	136	ASP	-1	-0.788	-0.884	23.950	-0.221	-0.221	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.012	-0.020	24.890	0.003	0.003	0.000	0.000	0.000	0.000
132	A	138	GLN	0	0.018	0.013	26.167	0.008	0.008	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.011	0.002	25.242	0.011	0.011	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.004	0.002	22.120	0.008	0.008	0.000	0.000	0.000	0.000
135	A	141	GLN	0	0.009	0.000	23.457	0.003	0.003	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.798	0.891	25.903	0.092	0.092	0.000	0.000	0.000	0.000
137	A	143	PHE	0	-0.006	-0.011	21.828	0.011	0.011	0.000	0.000	0.000	0.000
138	A	144	SER	0	-0.079	-0.042	22.101	0.002	0.002	0.000	0.000	0.000	0.000
139	A	145	GLN	0	-0.047	-0.017	23.128	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	GLN	0	0.006	0.013	26.417	0.013	0.013	0.000	0.000	0.000	0.000
141	A	147	PRO	0	0.036	0.016	26.671	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.042	0.025	21.913	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.859	-0.942	26.031	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	150	HIS	0	0.020	0.010	28.797	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.044	-0.012	26.293	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	152	LEU	0	-0.034	-0.020	23.904	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	153	SER	0	0.025	0.009	27.966	0.002	0.002	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.830	-0.902	31.247	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	155	TRP	0	-0.052	-0.021	24.009	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	156	TYR	0	0.017	-0.019	24.632	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	157	GLN	0	-0.003	0.011	30.642	0.009	0.009	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.083	-0.025	27.376	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.050	0.016	32.636	0.005	0.005	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.036	-0.014	28.870	0.004	0.004	0.000	0.000	0.000	0.000
155	A	161	PHE	0	-0.021	-0.020	26.620	0.002	0.002	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.043	-0.019	32.633	0.009	0.009	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.049	-0.057	34.587	0.002	0.002	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.021	0.016	30.808	0.006	0.006	0.000	0.000	0.000	0.000
159	A	165	ASN	0	0.067	0.041	35.507	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	166	HIS	0	0.029	-0.002	36.173	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.835	-0.932	35.985	0.003	0.003	0.000	0.000	0.000	0.000
162	A	168	GLN	0	0.012	0.001	33.089	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.848	0.916	31.728	0.038	0.038	0.000	0.000	0.000	0.000
164	A	170	GLN	0	0.010	0.006	31.214	0.004	0.004	0.000	0.000	0.000	0.000
165	A	171	THR	0	-0.016	-0.004	29.521	0.007	0.007	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.039	-0.015	26.278	0.007	0.007	0.000	0.000	0.000	0.000
167	A	173	ILE	0	-0.005	0.004	26.589	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.019	0.015	27.016	0.002	0.002	0.000	0.000	0.000	0.000
169	A	175	GLN	0	-0.018	-0.005	24.311	0.003	0.003	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.797	0.891	21.997	0.020	0.020	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.027	-0.027	22.376	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.007	0.008	20.499	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	ASN	0	-0.102	-0.057	17.789	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	LEU	0	0.043	0.030	14.954	0.001	0.001	0.000	0.000	0.000	0.000
175	A	181	GLY	0	0.053	0.017	17.802	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	182	SER	0	0.033	-0.001	17.644	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	183	SER	0	0.001	0.005	13.559	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.028	0.021	15.133	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	185	ALA	0	-0.001	0.001	17.456	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	186	HIS	0	0.020	0.008	14.844	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	187	MET	0	0.006	0.019	11.293	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.038	0.010	15.419	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	189	LEU	0	0.019	-0.004	19.197	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.033	-0.018	15.002	0.002	0.002	0.000	0.000	0.000	0.000
185	A	191	THR	0	-0.027	-0.022	15.322	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.002	-0.013	18.104	0.043	0.043	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.006	-0.020	21.751	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.031	0.000	24.324	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.870	0.942	19.265	0.440	0.440	0.000	0.000	0.000	0.000
190	A	196	GLN	0	-0.038	0.000	22.485	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	197	PRO	0	-0.012	-0.007	22.401	0.031	0.031	0.000	0.000	0.000	0.000
192	A	198	TYR	0	0.026	0.002	25.501	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	199	LEU	0	0.015	-0.008	22.670	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	LEU	0	-0.032	0.003	26.624	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	201	PRO	0	0.043	0.022	29.605	0.006	0.006	0.000	0.000	0.000	0.000
196	A	202	ALA	0	0.008	0.004	26.248	0.005	0.005	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.035	-0.028	24.096	0.003	0.003	0.000	0.000	0.000	0.000
198	A	204	GLN	0	0.000	-0.006	27.701	0.003	0.003	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.015	0.011	30.128	0.011	0.011	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.068	-0.018	24.614	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	LYS	1	0.966	0.967	28.755	0.126	0.126	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.037	-0.003	23.553	0.011	0.011	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.024	0.021	27.661	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	210	ILE	0	0.022	0.005	25.685	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	211	HIS	0	-0.036	0.002	27.762	0.011	0.011	0.000	0.000	0.000	0.000
206	A	212	TYR	0	0.007	-0.012	27.769	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	213	VAL	0	-0.009	-0.009	28.785	0.013	0.013	0.000	0.000	0.000	0.000
208	A	214	CYS	0	-0.045	-0.005	29.775	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	215	GLY	0	0.061	0.032	32.362	0.008	0.008	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.894	-0.978	34.402	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	217	GLN	0	-0.003	-0.007	36.994	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.794	-0.885	31.682	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	219	SER	0	0.018	-0.001	35.280	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.988	0.998	31.456	0.123	0.123	0.000	0.000	0.000	0.000
215	A	221	PHE	0	-0.038	-0.048	28.092	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.028	-0.022	32.840	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	223	GLN	0	0.075	0.049	35.828	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.034	-0.006	30.598	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	225	ALA	0	-0.017	-0.014	33.096	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	226	GLU	-1	-0.918	-0.940	33.980	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	227	SER	0	-0.068	-0.050	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	228	SER	0	-0.052	-0.028	32.518	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.012	-0.002	34.566	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	230	LEU	0	-0.021	-0.003	29.525	0.000	0.000	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.017	0.007	32.620	0.010	0.010	0.000	0.000	0.000	0.000
226	A	232	TYR	0	0.023	-0.008	32.553	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.012	-0.019	33.170	0.010	0.010	0.000	0.000	0.000	0.000
228	A	234	GLN	0	0.034	0.004	34.032	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	235	VAL	0	-0.051	-0.031	33.607	0.006	0.006	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.042	0.020	36.450	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	237	GLN	0	-0.030	-0.015	38.011	0.004	0.004	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.052	0.047	33.457	0.005	0.005	0.000	0.000	0.000	0.000
233	A	239	GLY	0	-0.011	-0.002	33.710	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	240	HIS	1	0.785	0.878	26.023	0.113	0.113	0.000	0.000	0.000	0.000
235	A	241	ASN	0	-0.033	-0.013	27.329	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	242	VAL	0	0.120	0.062	28.441	0.013	0.013	0.000	0.000	0.000	0.000
237	A	243	HIS	1	0.773	0.862	23.842	0.056	0.056	0.000	0.000	0.000	0.000
238	A	244	HIS	0	-0.040	-0.036	24.412	0.002	0.002	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.775	-0.842	28.778	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	246	GLN	0	-0.055	-0.049	31.813	0.009	0.009	0.000	0.000	0.000	0.000
241	A	247	PRO	0	-0.004	0.004	29.351	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	248	GLN	0	0.015	0.010	30.752	0.002	0.002	0.000	0.000	0.000	0.000
243	A	249	ALA	0	0.017	0.001	33.307	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	250	PHE	0	0.047	0.014	25.449	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	251	ALA	0	0.023	0.001	28.840	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	252	LYS	1	0.957	0.986	29.868	0.003	0.003	0.000	0.000	0.000	0.000
247	A	253	ILE	0	0.005	0.011	29.918	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	254	VAL	0	0.005	-0.004	25.352	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	255	GLN	0	-0.049	-0.037	28.414	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	256	ALA	0	-0.013	0.007	30.644	0.001	0.001	0.000	0.000	0.000	0.000
251	A	257	MET	0	0.007	0.023	27.170	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	258	ILE	0	0.005	0.006	26.168	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	259	HIS	0	0.012	-0.009	29.006	0.002	0.002	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.102	-0.041	30.777	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	261	ILE	0	-0.063	-0.041	26.087	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	262	ILE	0	-0.098	-0.044	28.142	0.001	0.001	0.000	0.000	0.000	0.000
257	A	263	ASP	-1	-0.933	-0.955	31.094	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)