FMO DATABASE

FMODB ID: 2LL2R

Calculation Name: 3K5R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K5R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WTR5

Base Structure: X-ray

Registration Date: 2023-09-27

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2375188.28626
FMO2-HF: Nuclear repulsion	2291443.641909
FMO2-HF: Total energy	-83744.644352
FMO2-MP2: Total energy	-83989.802295

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.
-36.743	-29.864	7.38	-7.206	-7.053	-0.016

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 : -0.081 / q_NPA : -0.064

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	ILE	0	-0.018	-0.002	3.495	-2.503	-0.753	-0.010	-1.039	-0.702	0.000
4	A	3	VAL	0	-0.055	-0.028	4.647	0.906	0.986	-0.001	-0.009	-0.069	0.000
5	A	4	VAL	0	0.004	-0.001	7.364	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.000	-0.013	11.031	0.215	0.215	0.000	0.000	0.000	0.000
7	A	6	PRO	0	-0.011	0.003	14.196	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.018	0.020	16.263	0.022	0.022	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.007	0.007	19.387	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.036	-0.029	22.782	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.018	0.020	25.311	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.786	-0.891	28.828	0.028	0.028	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.047	-0.040	31.444	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.000	0.013	25.978	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.973	0.987	31.736	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	15	GLN	0	0.042	0.034	32.280	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.062	-0.038	31.100	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.016	0.008	28.159	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	PRO	0	0.007	-0.020	24.884	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.863	0.942	25.057	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.802	-0.883	19.556	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.087	-0.058	19.983	0.019	0.019	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.070	0.032	16.972	0.034	0.034	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.793	0.918	11.968	-0.431	-0.431	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.015	-0.001	8.972	0.083	0.083	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.024	-0.012	4.747	-0.025	0.046	-0.001	-0.002	-0.068	0.000
27	A	26	ASP	-1	-0.800	-0.928	3.713	-6.232	-6.164	0.000	-0.039	-0.029	0.000
28	A	27	SER	0	-0.090	-0.040	2.055	-5.736	-4.907	3.900	-2.274	-2.455	0.026
29	A	28	ASP	-1	-0.890	-0.949	2.488	-22.044	-18.054	3.493	-3.833	-3.650	-0.042
30	A	29	ARG	1	0.857	0.929	4.301	1.635	1.726	-0.001	-0.010	-0.080	0.000
31	A	30	PRO	0	-0.047	-0.011	6.895	0.646	0.646	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.934	-0.979	9.894	-0.582	-0.582	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.004	-0.001	13.248	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.027	-0.008	10.116	0.195	0.195	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.811	0.920	12.801	0.674	0.674	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.009	0.002	8.112	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.775	0.868	13.275	0.656	0.656	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.018	0.016	15.501	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.025	-0.020	17.553	0.019	0.019	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.059	0.027	20.229	0.013	0.013	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.942	0.981	22.910	0.032	0.032	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.023	0.006	24.818	0.007	0.007	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.031	-0.008	20.963	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.802	-0.903	23.781	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.034	-0.024	25.685	0.014	0.014	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.859	-0.911	28.074	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.017	0.002	29.088	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.874	0.916	28.211	0.103	0.103	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.007	0.001	26.313	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.019	0.022	26.400	0.011	0.011	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.039	0.015	21.501	0.014	0.014	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.907	0.961	21.256	0.176	0.176	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.052	0.032	13.341	0.026	0.026	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.050	-0.013	16.387	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.791	-0.897	15.101	-0.525	-0.525	0.000	0.000	0.000	0.000
56	A	55	ASN	0	0.040	0.025	14.085	-0.204	-0.204	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.014	-0.019	12.524	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.068	0.050	11.614	0.027	0.027	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.046	-0.034	12.684	0.079	0.079	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.007	-0.008	15.170	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	60	SER	0	0.012	0.007	17.666	0.041	0.041	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.004	-0.002	21.383	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.051	-0.066	24.589	0.010	0.010	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.839	0.921	27.576	0.043	0.043	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.013	-0.015	29.442	0.005	0.005	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.052	-0.026	26.634	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.772	-0.861	31.379	0.017	0.017	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.903	0.941	29.935	-0.068	-0.068	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.917	-0.961	32.836	0.036	0.036	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.137	-0.068	33.837	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.107	-0.065	28.962	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.068	0.047	30.196	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.075	-0.040	25.134	0.005	0.005	0.000	0.000	0.000	0.000
74	A	73	TYR	0	0.012	-0.022	23.834	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.013	-0.008	19.733	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.015	-0.004	18.499	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.010	-0.010	16.544	0.039	0.039	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.005	0.003	11.592	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.766	-0.842	12.026	-0.583	-0.583	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.072	0.036	8.760	0.176	0.176	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.026	-0.012	11.738	0.113	0.113	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.820	-0.912	14.259	-0.981	-0.981	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.059	0.027	16.346	0.050	0.050	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.056	-0.042	18.950	0.043	0.043	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.048	0.032	19.161	0.053	0.053	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.775	0.873	14.669	0.926	0.926	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.017	-0.013	13.917	-0.052	-0.052	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.100	-0.052	10.218	0.078	0.078	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.869	-0.928	6.439	-2.388	-2.388	0.000	0.000	0.000	0.000
90	A	89	GLY	0	-0.027	-0.027	9.807	0.194	0.194	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.036	-0.027	12.122	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.013	0.027	9.967	0.121	0.121	0.000	0.000	0.000	0.000
93	A	92	PRO	0	-0.021	-0.020	13.415	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.026	0.014	14.202	0.031	0.031	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.898	-0.941	16.412	0.054	0.054	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.004	-0.001	19.623	0.020	0.020	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.003	0.001	21.793	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.016	-0.007	24.684	0.004	0.004	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.034	-0.017	26.022	0.004	0.004	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.802	-0.906	29.099	0.052	0.052	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.002	-0.009	32.675	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.121	-0.067	34.350	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.856	-0.887	30.419	0.126	0.126	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.043	-0.040	31.506	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.793	0.863	28.184	-0.137	-0.137	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.008	0.021	26.566	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.006	-0.015	22.200	0.011	0.011	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.019	-0.003	19.130	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.888	0.925	19.528	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.866	-0.917	16.482	0.229	0.229	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.002	0.016	13.627	0.078	0.078	0.000	0.000	0.000	0.000
112	A	111	PRO	0	-0.018	-0.026	9.219	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.036	0.024	11.001	0.067	0.067	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.005	-0.006	5.690	0.090	0.090	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.002	-0.002	9.396	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	115	HIS	1	0.807	0.867	5.458	-2.450	-2.450	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.018	0.011	10.646	-0.159	-0.159	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.019	0.023	13.017	0.031	0.031	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.780	-0.887	14.803	0.352	0.352	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.031	-0.021	16.734	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.094	-0.073	17.508	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.021	-0.016	20.193	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.020	-0.009	22.658	0.019	0.019	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.019	-0.009	23.779	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	124	THR	0	-0.055	-0.036	18.445	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	125	THR	0	0.003	-0.010	19.429	0.017	0.017	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.047	-0.021	14.079	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.014	0.004	12.637	0.078	0.078	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.847	0.899	16.352	-0.335	-0.335	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.078	-0.020	16.687	0.059	0.059	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.035	0.004	19.218	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.049	-0.022	21.567	0.011	0.011	0.000	0.000	0.000	0.000
133	A	132	PHE	0	-0.027	-0.024	24.013	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.899	-0.938	24.346	0.133	0.133	0.000	0.000	0.000	0.000
135	A	134	ALA	0	-0.022	-0.007	25.261	0.017	0.017	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.930	-0.961	27.238	0.122	0.122	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.856	-0.907	29.358	0.107	0.107	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.091	-0.083	31.084	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.018	0.009	33.437	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.098	0.026	28.301	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.944	-0.975	31.640	0.124	0.124	0.000	0.000	0.000	0.000
142	A	141	ASN	0	-0.122	-0.071	33.958	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	ALA	0	0.035	0.039	32.032	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.045	-0.018	33.633	0.005	0.005	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.022	0.021	27.098	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.791	0.883	29.385	-0.176	-0.176	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.001	0.007	24.392	0.008	0.008	0.000	0.000	0.000	0.000
148	A	147	ASN	0	0.026	-0.008	25.343	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	ILE	0	-0.004	0.012	20.428	0.018	0.018	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.836	0.912	22.707	-0.286	-0.286	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.028	-0.025	20.611	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.001	0.003	18.333	0.033	0.033	0.000	0.000	0.000	0.000
153	A	152	THR	0	-0.030	0.012	16.766	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.031	0.006	15.565	0.090	0.090	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.893	-0.945	18.443	0.389	0.389	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.867	0.939	20.488	-0.433	-0.433	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.052	0.022	19.813	0.051	0.051	0.000	0.000	0.000	0.000
158	A	157	SER	0	0.018	0.000	22.523	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.030	0.020	22.438	0.037	0.037	0.000	0.000	0.000	0.000
160	A	159	ASN	0	-0.033	-0.015	23.135	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	MET	0	0.001	-0.002	18.721	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	161	PHE	0	0.021	-0.004	15.605	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.010	-0.001	21.166	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.004	0.021	20.889	0.021	0.021	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.838	-0.911	23.543	0.209	0.209	0.000	0.000	0.000	0.000
166	A	165	PRO	0	0.002	-0.005	26.087	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.899	-0.933	28.447	0.162	0.162	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.888	0.923	25.798	-0.219	-0.219	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.074	0.035	23.065	0.008	0.008	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.855	-0.888	21.125	0.364	0.364	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.023	0.004	17.071	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.000	0.002	19.467	0.024	0.024	0.000	0.000	0.000	0.000
173	A	172	THR	0	0.037	0.024	18.588	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.017	-0.018	21.033	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.016	0.006	21.385	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.020	0.017	24.009	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	176	PRO	0	0.046	0.018	22.315	0.021	0.021	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.043	-0.031	21.996	0.014	0.014	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.034	-0.012	22.222	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.054	-0.015	16.954	0.036	0.036	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.738	-0.869	18.010	0.303	0.303	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.793	0.864	8.731	-0.629	-0.629	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.971	-0.975	15.633	0.252	0.252	0.000	0.000	0.000	0.000
184	A	183	THR	0	-0.084	-0.038	17.995	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.092	-0.039	15.441	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.935	-0.944	16.914	0.418	0.418	0.000	0.000	0.000	0.000
187	A	186	ASN	0	-0.002	-0.030	12.472	0.137	0.137	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.029	0.036	10.894	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.921	0.960	6.468	-2.705	-2.705	0.000	0.000	0.000	0.000
190	A	189	TYR	0	-0.006	-0.032	11.140	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.903	-0.961	12.344	0.980	0.980	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.047	-0.032	13.969	-0.120	-0.120	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.001	0.007	16.532	0.018	0.018	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.004	-0.010	18.258	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.835	-0.903	20.953	0.230	0.230	0.000	0.000	0.000	0.000
196	A	195	ALA	0	-0.006	-0.002	24.361	0.006	0.006	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.018	-0.023	26.469	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.788	-0.904	30.221	0.153	0.153	0.000	0.000	0.000	0.000
199	A	198	MET	0	-0.063	-0.014	32.811	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.061	-0.033	35.416	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.059	0.025	36.807	0.002	0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.045	-0.044	38.959	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.824	-0.879	34.883	0.095	0.095	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.036	-0.017	35.358	0.009	0.009	0.000	0.000	0.000	0.000
205	A	204	GLY	0	-0.031	-0.021	35.370	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.058	-0.015	32.085	0.009	0.009	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.043	-0.044	28.517	0.005	0.005	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.038	0.031	25.791	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.040	-0.033	21.790	0.008	0.008	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.008	-0.001	17.561	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.017	-0.004	14.158	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.018	0.008	13.066	0.011	0.011	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.025	-0.004	8.841	0.141	0.141	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.015	0.000	11.109	0.052	0.052	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.044	-0.014	6.563	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.021	0.021	9.919	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.849	-0.917	8.062	1.429	1.429	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.805	-0.892	10.940	0.266	0.266	0.000	0.000	0.000	0.000

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