FMO DATABASE

FMODB ID: 6GG6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2371180.268281
FMO2-HF: Nuclear repulsion	2287434.683897
FMO2-HF: Total energy	-83745.584383
FMO2-MP2: Total energy	-83990.623092

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.
-40.013	-44.282	28.763	-13.501	-10.992	-0.051

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 : -0.064 / q_NPA : -0.039

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	-0.078	-0.029	3.693	-2.577	-1.114	-0.009	-0.901	-0.554	0.000
4	A	3	VAL	0	-0.020	-0.003	4.120	1.001	1.130	-0.001	-0.012	-0.116	0.000
5	A	4	VAL	0	0.012	0.000	6.936	-0.136	-0.136	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.007	-0.021	10.538	0.236	0.236	0.000	0.000	0.000	0.000
7	A	6	PRO	0	-0.004	0.003	13.672	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.017	0.017	15.573	0.019	0.019	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.005	0.005	18.762	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.035	-0.020	22.083	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.023	0.017	24.591	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.763	-0.896	28.120	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.064	-0.035	30.789	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	13	GLN	0	-0.040	-0.004	25.936	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.968	0.982	31.554	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	15	GLN	0	0.035	0.020	31.931	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.035	-0.019	30.362	0.007	0.007	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.028	0.003	28.095	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	PRO	0	-0.001	-0.014	24.815	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.864	0.936	24.845	0.041	0.041	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.828	-0.900	19.093	-0.168	-0.168	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.069	-0.037	19.812	0.025	0.025	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.053	0.030	16.685	0.039	0.039	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.781	0.899	11.576	-0.265	-0.265	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.010	-0.002	8.877	0.077	0.077	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.016	-0.006	4.102	0.051	0.150	-0.001	-0.008	-0.090	0.000
27	A	26	ASP	-1	-0.790	-0.908	3.955	-5.705	-5.636	-0.001	-0.030	-0.037	0.000
28	A	27	SER	0	-0.104	-0.068	1.751	-5.420	-10.372	14.082	-5.617	-3.512	0.036
29	A	28	ASP	-1	-0.832	-0.916	2.020	-28.515	-29.681	14.691	-6.932	-6.593	-0.087
30	A	29	ARG	1	0.805	0.897	3.876	2.817	2.906	0.002	-0.001	-0.090	0.000
31	A	30	PRO	0	-0.033	-0.008	6.694	0.696	0.696	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.844	-0.938	9.466	-0.658	-0.658	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.072	-0.035	13.052	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.040	-0.010	10.174	0.205	0.205	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.806	0.905	12.943	0.605	0.605	0.000	0.000	0.000	0.000
36	A	35	PHE	0	0.028	0.004	8.301	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.747	0.848	13.486	0.644	0.644	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.013	0.004	15.380	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.031	-0.012	17.621	0.024	0.024	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.059	0.023	20.210	0.007	0.007	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.899	0.953	22.964	0.043	0.043	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.051	0.021	24.944	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.035	-0.007	21.014	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.783	-0.900	23.999	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.007	-0.007	25.839	0.021	0.021	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.849	-0.902	27.717	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.013	0.010	28.910	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.841	0.898	27.978	0.113	0.113	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.018	-0.007	26.377	0.008	0.008	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.005	0.027	26.170	0.006	0.006	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.019	0.015	21.373	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.889	0.946	21.080	0.235	0.235	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.078	0.043	13.053	0.020	0.020	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.028	-0.006	16.058	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.806	-0.896	14.926	-0.618	-0.618	0.000	0.000	0.000	0.000
56	A	55	ASN	0	0.042	0.031	14.130	-0.235	-0.235	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.026	-0.018	12.453	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.065	0.048	11.168	0.020	0.020	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.027	-0.039	12.233	0.084	0.084	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.004	-0.007	14.805	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	60	SER	0	0.017	0.014	17.342	0.045	0.045	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.003	0.001	21.103	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.038	-0.065	24.423	0.010	0.010	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.819	0.913	27.465	0.075	0.075	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.028	-0.003	29.171	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.050	-0.031	26.204	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.783	-0.870	30.977	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.866	0.931	29.957	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.926	-0.965	32.477	0.020	0.020	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.117	-0.069	33.712	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.108	-0.065	28.582	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.075	0.055	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.089	-0.060	24.537	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	TYR	0	0.031	-0.005	23.607	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.025	-0.013	19.640	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.034	-0.004	18.531	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.004	-0.006	16.558	0.038	0.038	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.004	-0.001	11.565	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.774	-0.837	12.189	-0.538	-0.538	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.019	-0.003	8.917	0.125	0.125	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.023	-0.018	12.086	0.136	0.136	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.760	-0.869	14.351	-0.887	-0.887	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.039	0.023	15.602	0.073	0.073	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.058	-0.040	18.602	0.041	0.041	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.001	0.011	18.842	0.057	0.057	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.782	0.882	14.245	0.789	0.789	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.012	-0.016	13.597	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.087	-0.045	9.798	0.073	0.073	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.834	-0.889	6.620	-1.121	-1.121	0.000	0.000	0.000	0.000
90	A	89	GLY	0	-0.002	-0.018	9.546	0.083	0.083	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.045	-0.037	12.290	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.053	0.042	9.971	0.140	0.140	0.000	0.000	0.000	0.000
93	A	92	PRO	0	-0.047	-0.036	13.345	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.022	0.007	13.885	0.007	0.007	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.875	-0.921	16.129	0.012	0.012	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.011	0.014	18.880	0.013	0.013	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.016	-0.020	21.185	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.007	0.005	24.143	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.021	-0.004	25.262	0.006	0.006	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.784	-0.899	28.192	0.031	0.031	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.011	-0.010	31.830	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.094	-0.055	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.845	-0.880	29.775	0.097	0.097	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.058	-0.041	30.261	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.805	0.868	27.233	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.015	0.015	25.773	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.006	-0.016	21.222	0.015	0.015	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.030	-0.020	18.322	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.855	0.908	18.236	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.873	-0.915	15.537	0.104	0.104	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.007	0.021	12.858	0.078	0.078	0.000	0.000	0.000	0.000
112	A	111	PRO	0	-0.042	-0.026	8.319	-0.093	-0.093	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.046	0.018	9.948	0.089	0.089	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.012	-0.013	4.898	0.101	0.101	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.029	0.012	8.624	0.033	0.033	0.000	0.000	0.000	0.000
116	A	115	HIS	1	0.809	0.870	5.327	-2.913	-2.913	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.009	0.009	10.701	-0.213	-0.213	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.001	0.033	13.270	0.045	0.045	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.727	-0.827	14.752	0.389	0.389	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.032	-0.015	16.662	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.079	-0.068	17.408	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.031	-0.020	20.083	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.016	-0.016	22.539	0.023	0.023	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.012	0.000	23.853	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	124	THR	0	-0.059	-0.041	18.617	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.010	-0.013	18.822	0.027	0.027	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.044	-0.009	13.671	0.015	0.015	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.003	0.006	12.238	0.120	0.120	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.830	0.887	15.674	-0.305	-0.305	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.074	-0.026	16.113	0.062	0.062	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.039	0.017	18.769	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.035	-0.020	20.770	0.012	0.012	0.000	0.000	0.000	0.000
133	A	132	PHE	0	-0.005	-0.002	23.286	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.889	-0.918	23.367	0.075	0.075	0.000	0.000	0.000	0.000
135	A	134	ALA	0	-0.020	-0.021	24.540	0.014	0.014	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.942	-0.969	27.048	0.074	0.074	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.787	-0.849	28.513	0.069	0.069	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.095	-0.065	30.523	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.004	0.002	33.344	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.050	-0.007	27.820	0.002	0.002	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.938	-0.974	31.184	0.098	0.098	0.000	0.000	0.000	0.000
142	A	141	ASN	0	-0.115	-0.071	33.271	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	ALA	0	0.040	0.037	31.536	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.068	-0.040	33.402	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.014	0.019	26.524	0.007	0.007	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.796	0.888	28.895	-0.152	-0.152	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.003	0.006	23.788	0.005	0.005	0.000	0.000	0.000	0.000
148	A	147	ASN	0	-0.011	-0.015	24.651	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.015	0.012	20.672	0.022	0.022	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.842	0.913	23.034	-0.258	-0.258	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.028	-0.021	20.534	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.019	-0.014	18.829	0.029	0.029	0.000	0.000	0.000	0.000
153	A	152	THR	0	-0.005	0.018	16.907	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.030	0.006	15.928	0.090	0.090	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.851	-0.934	18.815	0.403	0.403	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.829	0.914	21.037	-0.443	-0.443	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.055	0.034	20.226	0.051	0.051	0.000	0.000	0.000	0.000
158	A	157	SER	0	0.016	-0.001	22.757	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.016	0.022	22.709	0.040	0.040	0.000	0.000	0.000	0.000
160	A	159	ASN	0	-0.032	-0.020	23.299	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	MET	0	-0.005	0.005	19.216	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	161	PHE	0	-0.003	-0.013	15.891	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.013	-0.003	20.953	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.021	0.015	20.521	0.036	0.036	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.772	-0.865	23.055	0.186	0.186	0.000	0.000	0.000	0.000
166	A	165	PRO	0	-0.001	-0.009	25.439	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.883	-0.919	27.736	0.139	0.139	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.791	0.865	25.199	-0.193	-0.193	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.083	0.046	22.175	0.004	0.004	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.855	-0.896	20.414	0.325	0.325	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.018	0.008	16.551	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.004	-0.004	19.021	0.018	0.018	0.000	0.000	0.000	0.000
173	A	172	THR	0	0.037	0.015	18.902	0.008	0.008	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.028	-0.020	21.136	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.004	0.016	21.950	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.002	0.010	24.382	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	PRO	0	0.058	0.031	22.411	0.021	0.021	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.029	-0.022	22.226	0.017	0.017	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.029	-0.011	22.847	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.042	-0.009	17.335	0.038	0.038	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.774	-0.880	18.454	0.361	0.361	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.803	0.852	9.775	-0.769	-0.769	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.981	-0.972	16.195	0.310	0.310	0.000	0.000	0.000	0.000
184	A	183	THR	0	-0.098	-0.065	18.845	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.083	-0.041	15.935	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-0.876	-0.915	17.033	0.477	0.477	0.000	0.000	0.000	0.000
187	A	186	ASN	0	-0.027	-0.035	12.603	0.143	0.143	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.006	0.031	11.594	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.922	0.961	6.948	-2.436	-2.436	0.000	0.000	0.000	0.000
190	A	189	TYR	0	0.019	-0.017	11.200	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.882	-0.938	12.302	0.959	0.959	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.042	-0.017	14.269	-0.115	-0.115	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.005	-0.005	16.880	0.014	0.014	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.007	-0.005	17.717	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.831	-0.901	20.464	0.202	0.202	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.017	0.009	23.725	0.008	0.008	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.028	-0.029	25.805	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.785	-0.900	29.596	0.127	0.127	0.000	0.000	0.000	0.000
199	A	198	MET	0	-0.046	-0.010	32.269	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.060	-0.036	34.942	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.071	0.037	36.138	0.002	0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.076	-0.057	38.188	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.821	-0.889	34.283	0.072	0.072	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.043	-0.009	34.951	0.008	0.008	0.000	0.000	0.000	0.000
205	A	204	GLY	0	-0.028	-0.018	34.976	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.047	-0.005	31.328	0.007	0.007	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.057	-0.053	28.233	0.005	0.005	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.041	0.019	25.449	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.031	-0.024	21.765	0.011	0.011	0.000	0.000	0.000	0.000
210	A	209	ALA	0	-0.003	0.000	16.752	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.052	-0.026	14.342	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.016	0.003	12.740	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.012	0.001	8.793	0.166	0.166	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.017	-0.012	11.007	0.016	0.016	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.063	-0.019	6.664	0.002	0.002	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.026	0.019	10.092	-0.142	-0.142	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.837	-0.910	8.182	1.649	1.649	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.884	-0.956	10.715	0.317	0.317	0.000	0.000	0.000	0.000

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