FMO DATABASE

FMODB ID: 7MMGK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2374239.903358
FMO2-HF: Nuclear repulsion	2290497.037604
FMO2-HF: Total energy	-83742.865754
FMO2-MP2: Total energy	-83988.108521

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.
-41.296	-33.161	8.272	-8.633	-7.776	-0.026

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 : -0.102 / q_NPA : -0.105

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	0.011	0.007	3.396	-1.529	0.422	0.008	-1.146	-0.813	-0.002
4	A	3	VAL	0	-0.049	-0.022	4.809	0.834	0.834	0.000	0.000	0.000	0.000
5	A	4	VAL	0	-0.010	-0.012	7.456	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.009	-0.004	11.128	0.177	0.177	0.000	0.000	0.000	0.000
7	A	6	PRO	0	-0.016	0.001	14.360	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.018	0.016	16.379	0.022	0.022	0.000	0.000	0.000	0.000
9	A	8	LEU	0	0.021	0.015	19.519	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.047	-0.036	22.852	0.001	0.001	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.013	0.018	25.452	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.786	-0.893	28.990	0.032	0.032	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.045	-0.046	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	13	GLN	0	-0.014	0.004	26.308	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.988	1.001	31.868	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	15	GLN	0	0.026	0.029	32.399	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.049	-0.038	31.594	0.006	0.006	0.000	0.000	0.000	0.000
18	A	17	PHE	0	-0.026	0.004	28.261	0.005	0.005	0.000	0.000	0.000	0.000
19	A	18	PRO	0	0.010	-0.020	24.900	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.866	0.944	25.180	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.855	-0.920	20.034	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.105	-0.069	19.958	0.015	0.015	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.079	0.038	17.111	0.027	0.027	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.893	0.972	11.446	-0.603	-0.603	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.007	0.005	8.927	0.067	0.067	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.036	-0.019	4.905	0.047	0.047	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.797	-0.921	3.627	-7.721	-7.350	0.008	-0.272	-0.108	-0.002
28	A	27	SER	0	-0.114	-0.052	1.948	-6.755	-7.360	6.031	-2.621	-2.806	0.028
29	A	28	ASP	-1	-0.863	-0.938	2.614	-23.912	-17.608	2.226	-4.583	-3.946	-0.050
30	A	29	ARG	1	0.877	0.962	4.310	0.865	0.979	-0.001	-0.011	-0.103	0.000
31	A	30	PRO	0	-0.021	-0.002	6.589	0.642	0.642	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.937	-0.977	9.826	-0.500	-0.500	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.000	-0.005	13.044	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.032	-0.008	9.468	0.159	0.159	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.886	0.955	12.480	0.688	0.688	0.000	0.000	0.000	0.000
36	A	35	PHE	0	-0.005	-0.002	7.956	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.832	0.926	13.056	0.608	0.608	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.020	0.014	15.286	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.019	-0.019	17.383	0.022	0.022	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.078	0.034	20.080	0.013	0.013	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.902	0.971	22.757	0.035	0.035	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.036	0.012	24.734	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.039	-0.004	20.799	0.001	0.001	0.000	0.000	0.000	0.000
44	A	43	ASP	-1	-0.798	-0.900	23.723	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.055	-0.039	25.050	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.895	-0.950	27.910	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.063	-0.011	28.829	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.972	0.990	28.083	0.107	0.107	0.000	0.000	0.000	0.000
49	A	48	GLY	0	-0.011	0.000	26.207	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.022	0.003	26.335	0.010	0.010	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.033	0.016	21.422	0.014	0.014	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.930	0.963	21.171	0.140	0.140	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.036	0.030	13.212	0.024	0.024	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.048	-0.014	16.225	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.873	-0.950	15.016	-0.428	-0.428	0.000	0.000	0.000	0.000
56	A	55	ASN	0	0.034	0.019	13.911	-0.180	-0.180	0.000	0.000	0.000	0.000
57	A	56	THR	0	-0.034	-0.036	12.438	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.077	0.049	11.599	0.052	0.052	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.034	-0.009	12.662	0.068	0.068	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.033	0.003	15.201	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	60	SER	0	0.000	0.006	17.699	0.036	0.036	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.013	0.006	21.424	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.058	-0.071	24.623	0.009	0.009	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.868	0.938	27.582	0.033	0.033	0.000	0.000	0.000	0.000
65	A	64	THR	0	0.010	-0.021	29.490	0.005	0.005	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.066	-0.035	26.728	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.794	-0.892	31.439	0.022	0.022	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.906	0.934	29.665	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	68	GLU	-1	-0.920	-0.960	32.915	0.035	0.035	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.133	-0.041	34.030	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.091	-0.057	28.945	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.065	0.043	30.246	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.032	-0.005	25.342	0.005	0.005	0.000	0.000	0.000	0.000
74	A	73	TYR	0	-0.004	-0.038	23.718	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.013	-0.012	19.709	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.017	-0.009	18.361	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	76	TYR	0	0.004	-0.002	16.406	0.036	0.036	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.001	0.002	11.485	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.849	-0.931	11.751	-0.566	-0.566	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.089	0.042	8.236	0.216	0.216	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.029	-0.015	11.410	0.103	0.103	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.891	-0.961	13.906	-0.917	-0.917	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.059	0.020	15.963	0.052	0.052	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.047	-0.036	18.603	0.045	0.045	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.029	0.019	18.802	0.052	0.052	0.000	0.000	0.000	0.000
86	A	85	LYS	1	0.887	0.956	14.754	0.904	0.904	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.008	0.007	13.695	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.103	-0.056	10.218	0.080	0.080	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.904	-0.939	5.981	-3.053	-3.053	0.000	0.000	0.000	0.000
90	A	89	GLY	0	-0.025	-0.027	9.680	0.231	0.231	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.029	-0.020	11.956	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.014	0.027	9.886	0.105	0.105	0.000	0.000	0.000	0.000
93	A	92	PRO	0	-0.026	-0.024	13.298	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.026	0.016	14.634	0.033	0.033	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.915	-0.959	16.394	0.063	0.063	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.001	-0.004	19.693	0.021	0.021	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.019	-0.005	21.903	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.012	-0.005	24.777	0.005	0.005	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.029	-0.012	26.312	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.827	-0.933	29.255	0.052	0.052	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.026	0.014	32.862	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	ASN	0	-0.077	-0.030	34.530	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.876	-0.918	30.381	0.121	0.121	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.028	-0.021	31.733	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.810	0.895	28.757	-0.132	-0.132	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.016	0.005	26.698	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.032	-0.019	22.497	0.010	0.010	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.009	-0.001	19.289	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.945	0.960	19.693	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.923	-0.945	16.765	0.232	0.232	0.000	0.000	0.000	0.000
111	A	110	GLY	0	-0.021	0.003	13.802	0.078	0.078	0.000	0.000	0.000	0.000
112	A	111	PRO	0	-0.015	-0.033	9.619	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.022	0.020	11.190	0.075	0.075	0.000	0.000	0.000	0.000
114	A	113	ILE	0	-0.007	-0.005	5.985	0.067	0.067	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.002	-0.004	9.707	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	115	HIS	1	0.803	0.858	5.416	-1.906	-1.906	0.000	0.000	0.000	0.000
117	A	116	VAL	0	0.017	0.009	10.658	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.029	0.014	13.078	0.030	0.030	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.804	-0.890	14.866	0.333	0.333	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.033	-0.023	16.829	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.095	-0.068	17.631	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	121	PRO	0	-0.023	-0.018	20.251	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.018	-0.007	22.700	0.016	0.016	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.021	-0.011	23.806	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	124	THR	0	-0.055	-0.035	18.433	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	125	THR	0	0.020	-0.001	19.228	0.014	0.014	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.045	-0.025	13.990	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.033	-0.008	12.991	0.072	0.072	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.869	0.937	16.638	-0.318	-0.318	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.085	-0.024	16.971	0.052	0.052	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.036	0.000	19.494	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.048	-0.029	21.785	0.012	0.012	0.000	0.000	0.000	0.000
133	A	132	PHE	0	-0.027	-0.017	24.226	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.961	-0.959	24.519	0.141	0.141	0.000	0.000	0.000	0.000
135	A	134	ALA	0	-0.019	-0.014	25.441	0.016	0.016	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.924	-0.960	27.407	0.126	0.126	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.859	-0.921	29.533	0.108	0.108	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.111	-0.094	31.224	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.015	0.011	33.594	0.003	0.003	0.000	0.000	0.000	0.000
140	A	139	THR	0	0.075	0.028	28.474	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.948	-0.977	31.836	0.120	0.120	0.000	0.000	0.000	0.000
142	A	141	ASN	0	-0.078	-0.051	34.181	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	ALA	0	0.028	0.037	32.181	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.039	-0.019	33.903	0.005	0.005	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.029	0.020	27.367	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.855	0.931	29.693	-0.167	-0.167	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.010	0.018	24.485	0.008	0.008	0.000	0.000	0.000	0.000
148	A	147	ASN	0	0.037	-0.004	25.326	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	ILE	0	0.006	0.009	20.570	0.017	0.017	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.820	0.922	22.689	-0.274	-0.274	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.023	-0.025	20.877	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	151	GLN	0	0.006	0.009	18.295	0.029	0.029	0.000	0.000	0.000	0.000
153	A	152	THR	0	-0.032	0.013	16.893	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.031	0.006	15.472	0.077	0.077	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.910	-0.954	18.458	0.350	0.350	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.946	0.986	20.494	-0.411	-0.411	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.037	0.027	19.820	0.047	0.047	0.000	0.000	0.000	0.000
158	A	157	SER	0	0.018	0.004	22.517	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.035	0.020	22.436	0.034	0.034	0.000	0.000	0.000	0.000
160	A	159	ASN	0	-0.029	-0.016	23.137	0.008	0.008	0.000	0.000	0.000	0.000
161	A	160	MET	0	0.013	0.008	18.642	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	161	PHE	0	0.023	-0.002	15.764	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	TYR	0	-0.020	-0.004	21.200	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	163	ILE	0	-0.013	0.014	21.069	0.020	0.020	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.853	-0.931	23.623	0.202	0.202	0.000	0.000	0.000	0.000
166	A	165	PRO	0	-0.026	-0.013	26.410	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.970	-0.980	28.753	0.159	0.159	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.953	0.961	25.955	-0.195	-0.195	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.068	0.031	23.360	0.008	0.008	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.855	-0.903	21.431	0.348	0.348	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.009	-0.003	17.523	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.001	0.008	19.452	0.022	0.022	0.000	0.000	0.000	0.000
173	A	172	THR	0	0.021	0.013	18.571	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.015	-0.011	21.068	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	174	VAL	0	-0.016	0.008	21.257	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	175	SER	0	0.006	0.011	24.078	0.000	0.000	0.000	0.000	0.000	0.000
177	A	176	PRO	0	0.066	0.022	22.397	0.019	0.019	0.000	0.000	0.000	0.000
178	A	177	ALA	0	-0.038	-0.030	22.095	0.013	0.013	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.034	-0.011	22.297	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.062	-0.024	17.384	0.035	0.035	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.777	-0.886	18.143	0.288	0.288	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.930	0.955	8.318	-0.658	-0.658	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.955	-0.970	15.738	0.251	0.251	0.000	0.000	0.000	0.000
184	A	183	THR	0	-0.072	-0.025	18.100	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.082	-0.036	15.430	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-1.021	-0.998	17.049	0.446	0.446	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.030	-0.012	12.609	0.144	0.144	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.028	0.034	10.951	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.921	0.954	6.113	-2.787	-2.787	0.000	0.000	0.000	0.000
190	A	189	TYR	0	-0.025	-0.043	11.143	-0.088	-0.088	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.926	-0.968	12.334	0.892	0.892	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.042	-0.036	13.966	-0.107	-0.107	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.005	0.011	16.518	0.015	0.015	0.000	0.000	0.000	0.000
194	A	193	ILE	0	-0.009	-0.008	18.367	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.892	-0.958	20.929	0.216	0.216	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.001	0.003	24.336	0.005	0.005	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.020	-0.020	26.564	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.792	-0.901	30.275	0.146	0.146	0.000	0.000	0.000	0.000
199	A	198	MET	0	-0.071	-0.019	33.051	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	ALA	0	-0.057	-0.036	35.657	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.051	0.023	37.036	0.003	0.003	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.040	-0.045	39.177	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.840	-0.893	35.085	0.093	0.093	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.035	-0.020	35.549	0.008	0.008	0.000	0.000	0.000	0.000
205	A	204	GLY	0	-0.025	-0.015	35.342	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.058	-0.015	32.124	0.008	0.008	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.004	-0.012	28.466	0.006	0.006	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.030	0.021	25.780	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.059	-0.039	21.719	0.016	0.016	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.024	0.019	17.484	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.011	-0.012	14.155	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.020	0.008	13.059	0.014	0.014	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.042	-0.011	8.730	0.116	0.116	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.001	0.005	11.087	0.035	0.035	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.036	-0.008	7.040	0.024	0.024	0.000	0.000	0.000	0.000
216	A	215	ILE	0	-0.008	0.005	9.995	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.865	-0.928	8.270	1.198	1.198	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.875	-0.950	11.043	0.264	0.264	0.000	0.000	0.000	0.000

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