FMO DATABASE

FMODB ID: R5RQ8

Calculation Name: 3R8C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R8C

Chain ID: A

ChEMBL ID:

UniProt ID: B1MB31

Base Structure: X-ray

Registration Date: 2023-06-20

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2017080.456216
FMO2-HF: Nuclear repulsion	1943692.63987
FMO2-HF: Total energy	-73387.816346
FMO2-MP2: Total energy	-73602.94519

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-16.612	-16	10.526	-4.388	-6.75	-0.047

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.038

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	1	VAL	0	0.007	-0.001	3.887	-0.389	1.172	-0.006	-0.783	-0.772	0.003
4	A	2	VAL	0	-0.015	-0.014	6.262	1.022	1.022	0.000	0.000	0.000	0.000
5	A	3	ALA	0	0.030	0.024	9.563	0.246	0.246	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.011	-0.004	12.512	0.194	0.194	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.756	-0.865	15.676	-0.914	-0.914	0.000	0.000	0.000	0.000
8	A	6	GLY	0	0.084	0.025	18.836	0.040	0.040	0.000	0.000	0.000	0.000
9	A	7	PRO	0	-0.068	-0.019	22.645	0.010	0.010	0.000	0.000	0.000	0.000
10	A	8	SER	0	0.019	0.014	24.968	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.026	-0.007	26.716	0.012	0.012	0.000	0.000	0.000	0.000
12	A	10	THR	0	0.003	-0.014	24.253	0.026	0.026	0.000	0.000	0.000	0.000
13	A	11	GLY	0	0.002	0.012	24.401	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.793	0.895	18.809	0.654	0.654	0.000	0.000	0.000	0.000
15	A	13	SER	0	0.000	-0.024	19.081	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.084	-0.041	19.580	0.026	0.026	0.000	0.000	0.000	0.000
17	A	15	VAL	0	0.019	-0.002	17.806	0.012	0.012	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.018	0.004	14.851	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	17	LYS	1	0.854	0.939	13.882	0.303	0.303	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.814	-0.888	14.732	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.020	-0.017	11.955	0.054	0.054	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.022	0.012	10.266	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.803	0.864	10.692	0.194	0.194	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.094	-0.054	12.875	0.163	0.163	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.047	-0.032	8.194	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	24	GLY	0	-0.045	-0.008	8.167	0.228	0.228	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.054	-0.018	6.491	0.433	0.433	0.000	0.000	0.000	0.000
28	A	26	SER	0	0.036	0.014	6.832	0.088	0.088	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.065	-0.069	8.707	-0.346	-0.346	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.038	0.015	11.293	0.091	0.091	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.749	-0.848	13.290	-0.495	-0.495	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.007	-0.042	14.942	0.087	0.087	0.000	0.000	0.000	0.000
33	A	31	GLY	0	-0.011	-0.003	17.417	0.057	0.057	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.025	-0.020	19.936	0.052	0.052	0.000	0.000	0.000	0.000
35	A	33	MET	0	0.027	0.025	16.449	0.011	0.011	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.041	0.014	19.576	0.055	0.055	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.825	0.902	23.243	0.304	0.304	0.000	0.000	0.000	0.000
38	A	36	ILE	0	0.011	0.013	21.753	0.030	0.030	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.025	0.015	23.735	0.028	0.028	0.000	0.000	0.000	0.000
40	A	38	THR	0	-0.034	-0.025	26.457	0.020	0.020	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.013	-0.008	28.704	0.018	0.018	0.000	0.000	0.000	0.000
42	A	40	TRP	0	-0.014	-0.022	28.883	0.021	0.021	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.018	0.002	30.165	0.012	0.012	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.030	-0.019	32.511	0.010	0.010	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.754	0.833	32.468	0.112	0.112	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.030	-0.003	34.533	0.010	0.010	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.027	-0.006	36.341	0.004	0.004	0.000	0.000	0.000	0.000
48	A	46	VAL	0	-0.045	-0.020	35.176	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.820	-0.886	37.695	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.012	-0.026	34.307	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.103	-0.070	36.815	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.831	-0.910	38.255	-0.156	-0.156	0.000	0.000	0.000	0.000
53	A	51	PRO	0	-0.003	-0.028	33.542	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	ALA	0	-0.009	0.010	33.492	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	53	ALA	0	0.020	0.017	35.003	0.000	0.000	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.013	-0.005	30.735	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.023	0.003	30.327	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.059	0.037	30.643	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	57	ALA	0	-0.028	-0.002	32.576	0.007	0.007	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.056	-0.056	27.335	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.820	-0.902	26.881	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.081	-0.042	26.187	0.014	0.014	0.000	0.000	0.000	0.000
63	A	61	VAL	0	0.005	0.018	24.986	0.017	0.017	0.000	0.000	0.000	0.000
64	A	62	PRO	0	-0.004	0.022	24.710	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	63	MET	0	-0.031	-0.017	20.469	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.032	-0.012	19.821	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.018	-0.007	16.143	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.000	0.016	16.518	0.013	0.013	0.000	0.000	0.000	0.000
69	A	67	SER	0	0.034	0.019	10.967	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.797	-0.878	11.828	0.172	0.172	0.000	0.000	0.000	0.000
71	A	69	PRO	0	-0.004	-0.010	12.125	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.844	-0.892	14.917	0.026	0.026	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.031	-0.011	17.465	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.084	-0.063	16.063	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	73	THR	0	-0.014	0.002	19.515	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.029	-0.025	20.563	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.014	-0.010	22.549	0.022	0.022	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.010	-0.012	24.136	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	77	ALA	0	-0.025	-0.026	26.889	0.014	0.014	0.000	0.000	0.000	0.000
80	A	78	GLY	0	-0.003	0.010	27.240	0.015	0.015	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.814	-0.855	28.183	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.790	-0.873	26.844	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.017	-0.010	26.003	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.007	-0.048	24.969	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	83	VAL	0	0.000	0.003	26.320	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.026	0.013	29.711	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.001	0.009	24.040	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	86	ARG	1	0.812	0.883	21.574	0.255	0.255	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.051	0.046	28.868	0.000	0.000	0.000	0.000	0.000	0.000
90	A	88	ASN	0	-0.006	-0.001	32.148	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.863	-0.940	34.752	-0.145	-0.145	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.023	0.012	28.764	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	91	THR	0	-0.079	-0.049	30.386	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	92	GLY	0	-0.037	-0.008	31.434	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	93	ALA	0	0.033	0.020	32.792	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	94	VAL	0	0.003	0.005	26.269	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.039	-0.008	28.329	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	96	ALA	0	0.044	0.021	29.944	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.027	0.008	27.851	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.005	-0.019	25.048	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.022	0.001	26.292	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.014	0.017	28.951	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	101	PRO	0	-0.008	-0.012	26.980	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.063	0.031	25.621	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.003	0.010	24.882	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.895	0.933	21.974	0.417	0.417	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.869	-0.909	21.006	-0.430	-0.430	0.000	0.000	0.000	0.000
108	A	106	ARG	1	0.810	0.886	20.365	0.218	0.218	0.000	0.000	0.000	0.000
109	A	107	LEU	0	0.007	0.006	19.181	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	108	VAL	0	0.006	-0.003	16.494	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	109	ARG	1	0.807	0.902	15.276	0.306	0.306	0.000	0.000	0.000	0.000
112	A	110	GLN	0	0.041	0.017	14.461	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	111	GLN	0	-0.008	-0.021	13.444	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.830	0.912	10.678	0.895	0.895	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.853	-0.928	9.576	-0.824	-0.824	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.008	0.003	10.058	0.052	0.052	0.000	0.000	0.000	0.000
117	A	115	ALA	0	-0.025	-0.002	7.359	0.057	0.057	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.945	-0.974	5.534	-1.904	-1.904	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.073	-0.060	5.342	0.290	0.290	0.000	0.000	0.000	0.000
120	A	118	SER	0	-0.039	-0.028	6.516	0.807	0.807	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.003	0.007	2.631	0.480	1.484	0.501	-0.587	-0.919	0.001
122	A	120	ALA	0	0.015	0.023	1.979	-14.114	-14.351	9.825	-4.861	-4.727	-0.050
123	A	121	VAL	0	-0.011	-0.008	2.779	3.378	1.662	0.206	1.843	-0.332	-0.001
124	A	122	VAL	0	0.001	0.009	6.272	-0.534	-0.534	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.004	0.000	8.800	0.328	0.328	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.713	-0.802	11.518	-0.523	-0.523	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.045	0.027	15.305	0.056	0.056	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.806	0.884	18.026	0.525	0.525	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.850	-0.924	19.149	-0.686	-0.686	0.000	0.000	0.000	0.000
130	A	128	ILE	0	0.002	0.009	12.635	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.044	0.012	14.554	-0.132	-0.132	0.000	0.000	0.000	0.000
132	A	130	THR	0	-0.065	-0.044	15.576	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	VAL	0	-0.027	-0.012	17.514	0.062	0.062	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.022	0.000	13.422	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.027	0.006	8.801	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	134	PRO	0	-0.022	0.001	12.031	-0.134	-0.134	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.880	-0.943	9.696	-1.536	-1.536	0.000	0.000	0.000	0.000
138	A	136	ALA	0	-0.051	-0.012	8.359	-0.336	-0.336	0.000	0.000	0.000	0.000
139	A	137	ASP	-1	-0.793	-0.885	6.178	-5.408	-5.408	0.000	0.000	0.000	0.000
140	A	138	VAL	0	-0.024	-0.011	9.192	0.735	0.735	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.785	0.890	11.655	1.236	1.236	0.000	0.000	0.000	0.000
142	A	140	ILE	0	0.008	0.010	14.396	0.175	0.175	0.000	0.000	0.000	0.000
143	A	141	TYR	0	-0.040	-0.041	16.895	0.010	0.010	0.000	0.000	0.000	0.000
144	A	142	LEU	0	0.023	0.020	19.415	0.064	0.064	0.000	0.000	0.000	0.000
145	A	143	THR	0	0.033	-0.002	21.997	0.022	0.022	0.000	0.000	0.000	0.000
146	A	144	ALA	0	0.010	0.007	25.748	0.013	0.013	0.000	0.000	0.000	0.000
147	A	145	SER	0	0.050	0.031	29.100	0.003	0.003	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.020	0.000	32.469	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	147	GLN	0	0.021	0.003	34.464	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.067	0.047	31.684	0.008	0.008	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.753	0.845	28.486	0.298	0.298	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.044	-0.023	31.818	0.003	0.003	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.005	0.003	34.824	0.013	0.013	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.844	0.910	27.846	0.258	0.258	0.000	0.000	0.000	0.000
155	A	153	ARG	1	0.809	0.893	31.643	0.197	0.197	0.000	0.000	0.000	0.000
156	A	154	ASN	0	-0.051	-0.023	34.251	0.016	0.016	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.071	0.023	37.718	0.002	0.002	0.000	0.000	0.000	0.000
158	A	171	ALA	0	0.080	0.040	38.119	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.813	-0.871	35.667	-0.200	-0.200	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.010	0.006	32.646	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	174	GLN	0	0.040	0.010	34.581	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.924	0.937	36.660	0.163	0.163	0.000	0.000	0.000	0.000
163	A	176	ARG	1	0.861	0.930	31.218	0.237	0.237	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.809	-0.861	31.105	-0.316	-0.316	0.000	0.000	0.000	0.000
165	A	178	HIS	0	-0.045	-0.012	32.606	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	179	LEU	0	-0.037	-0.012	32.234	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.033	0.010	22.264	0.017	0.017	0.000	0.000	0.000	0.000
168	A	188	LEU	0	0.000	0.010	22.121	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.873	0.941	23.881	0.413	0.413	0.000	0.000	0.000	0.000
170	A	190	PRO	0	0.034	0.034	21.422	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	191	ALA	0	0.030	0.010	18.201	0.036	0.036	0.000	0.000	0.000	0.000
172	A	192	GLU	-1	-0.930	-0.966	20.286	-0.529	-0.529	0.000	0.000	0.000	0.000
173	A	193	ASP	-1	-0.824	-0.893	15.322	-1.175	-1.175	0.000	0.000	0.000	0.000
174	A	194	ALA	0	-0.058	-0.021	17.314	-0.089	-0.089	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.010	-0.003	16.509	0.095	0.095	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.916	-0.972	19.709	-0.473	-0.473	0.000	0.000	0.000	0.000
177	A	197	VAL	0	-0.013	-0.010	20.447	0.025	0.025	0.000	0.000	0.000	0.000
178	A	198	ASP	-1	-0.794	-0.864	23.352	-0.286	-0.286	0.000	0.000	0.000	0.000
179	A	199	THR	0	0.027	-0.007	23.721	0.019	0.019	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.115	-0.084	26.692	0.019	0.019	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.932	-0.960	30.423	-0.174	-0.174	0.000	0.000	0.000	0.000
182	A	202	MET	0	-0.028	0.004	23.946	0.002	0.002	0.000	0.000	0.000	0.000
183	A	203	THR	0	-0.060	-0.062	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.028	0.019	22.444	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.777	-0.877	22.182	-0.161	-0.161	0.000	0.000	0.000	0.000
186	A	206	GLN	0	0.022	0.022	22.168	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.011	0.003	20.405	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	208	VAL	0	0.001	0.002	17.080	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	209	ALA	0	-0.003	0.000	17.624	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	210	HIS	0	0.006	0.006	18.831	0.010	0.010	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.003	-0.013	15.548	-0.041	-0.041	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.012	-0.004	13.071	-0.086	-0.086	0.000	0.000	0.000	0.000
193	A	213	ASP	-1	-0.929	-0.953	14.471	-0.311	-0.311	0.000	0.000	0.000	0.000
194	A	214	LEU	0	-0.012	0.004	15.886	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	215	VAL	0	-0.023	-0.014	9.824	-0.105	-0.105	0.000	0.000	0.000	0.000
196	A	216	ARG	1	0.872	0.934	11.355	0.039	0.039	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.050	-0.032	12.583	0.019	0.019	0.000	0.000	0.000	0.000
198	A	218	ARG	1	0.771	0.894	10.615	1.127	1.127	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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