FMO DATABASE

FMODB ID: R9M98

Calculation Name: 1VK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FNG3

Base Structure: X-ray

Registration Date: 2023-06-22

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2376942.213157
FMO2-HF: Nuclear repulsion	2297029.726173
FMO2-HF: Total energy	-79912.486984
FMO2-MP2: Total energy	-80150.864639

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.
-0.517	0.568	-0.005	-0.447	-0.633	0.002

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 : -0.001 / q_NPA : -0.015

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	3	SER	0	0.017	0.006	3.869	-0.065	1.020	-0.005	-0.447	-0.633	0.002
4	A	4	PHE	0	0.015	-0.011	6.230	0.340	0.340	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.906	-0.945	6.995	-2.254	-2.254	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.024	0.024	9.624	0.141	0.141	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.020	0.008	12.778	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.930	0.987	14.779	0.663	0.663	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.053	0.018	17.277	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.918	0.979	20.994	0.244	0.244	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.023	0.016	22.539	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.009	-0.019	25.675	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.799	-0.880	26.041	-0.208	-0.208	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.106	-0.057	26.320	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.050	-0.028	21.837	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.018	-0.033	18.443	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.041	0.036	18.212	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.041	-0.024	11.059	0.079	0.079	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.038	-0.033	14.657	0.064	0.064	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.905	0.950	7.973	1.409	1.409	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.025	0.014	12.813	0.133	0.133	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.044	-0.024	11.270	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.837	-0.899	14.083	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.046	-0.026	15.707	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.042	0.015	16.807	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.029	-0.020	18.417	0.030	0.030	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.011	-0.012	16.031	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.003	0.016	12.536	0.080	0.080	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.758	-0.858	9.759	1.011	1.011	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.028	0.002	10.291	0.034	0.034	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.030	-0.024	11.375	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.010	0.000	6.289	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.016	0.006	6.613	-0.435	-0.435	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.022	0.011	10.420	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.091	-0.059	10.051	-0.093	-0.093	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.042	0.029	6.415	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.018	0.029	10.749	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.925	0.957	14.337	-0.380	-0.380	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.986	-0.992	10.537	0.114	0.114	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.761	-0.876	13.694	-0.289	-0.289	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.031	0.004	15.243	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.109	-0.064	17.847	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.062	-0.023	14.650	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.031	-0.017	16.083	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.002	0.013	19.633	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.010	0.008	21.501	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.843	0.913	22.064	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.070	0.059	23.081	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.038	-0.021	19.665	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.005	0.012	22.129	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.041	-0.035	22.543	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.868	-0.929	24.427	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.069	-0.038	24.931	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	0.024	23.829	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.010	-0.030	27.623	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.952	-0.980	29.784	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.011	0.020	31.487	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.056	0.027	35.242	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.036	-0.029	37.009	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.103	-0.072	39.291	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.776	-0.847	40.054	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.033	-0.004	39.341	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.831	-0.900	41.668	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.055	-0.056	43.039	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.785	0.901	45.164	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.030	0.023	41.357	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.901	0.903	42.147	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.050	0.048	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.035	0.014	37.711	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.020	-0.003	36.653	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.029	0.005	34.098	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.023	-0.001	30.518	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.011	-0.017	24.968	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.042	-0.008	26.031	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.031	-0.033	21.866	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.030	0.017	20.631	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.904	0.969	20.488	0.125	0.125	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.041	-0.024	17.609	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.017	-0.006	18.342	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.049	-0.039	16.805	0.030	0.030	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.860	0.906	19.526	0.136	0.136	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.008	-0.018	15.633	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.026	0.007	12.239	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.001	0.010	15.777	0.093	0.093	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.049	-0.019	12.944	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.034	0.009	15.988	0.068	0.068	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.014	15.099	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.905	0.929	17.934	0.192	0.192	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	0.003	19.511	0.018	0.018	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.016	0.018	20.625	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.959	0.973	23.503	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.037	-0.012	25.901	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.043	0.017	23.672	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.042	0.009	21.539	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.874	-0.956	21.221	0.217	0.217	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.061	-0.035	16.248	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.040	0.018	17.483	0.020	0.020	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.903	0.958	19.899	-0.214	-0.214	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.829	-0.902	15.302	0.474	0.474	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.008	0.018	18.159	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.046	-0.047	19.650	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.819	0.878	18.303	-0.341	-0.341	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.024	-0.012	16.723	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.079	0.029	20.155	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.008	0.023	23.361	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.025	0.001	21.510	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.980	0.978	23.935	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.074	-0.032	19.660	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.037	0.024	20.504	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.027	0.020	23.757	0.015	0.015	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.045	-0.014	21.342	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.027	0.009	25.925	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.058	0.028	27.085	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.011	-0.027	29.427	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.079	-0.037	32.374	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.047	0.015	30.260	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-1.000	-0.996	33.467	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.856	-0.935	36.476	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.794	-0.892	31.196	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.073	-0.052	30.806	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.848	-0.917	33.048	0.024	0.024	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.054	0.036	33.788	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.060	-0.028	27.763	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.851	0.930	31.170	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.987	-1.003	33.168	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.051	-0.041	32.980	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.021	0.009	28.290	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.049	0.061	29.348	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.077	-0.036	24.375	0.015	0.015	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.020	-0.018	28.257	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.036	0.020	26.522	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.767	0.858	26.524	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	-0.011	27.304	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.026	0.020	28.207	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.018	0.013	29.969	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.031	0.029	31.386	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.046	0.004	31.440	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.035	0.022	33.767	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.954	0.977	36.834	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.039	0.030	34.137	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.045	0.015	36.436	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.041	-0.010	38.125	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.974	-1.003	41.137	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.046	-0.012	38.852	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.848	0.916	37.953	0.055	0.055	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.018	0.028	42.518	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.111	-0.053	43.380	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.048	0.006	43.860	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.022	-0.004	43.632	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.002	0.004	39.486	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.895	-0.938	39.333	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.072	-0.030	40.073	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.056	-0.007	38.599	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.078	0.030	36.239	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.010	-0.004	29.799	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.880	0.905	33.145	0.090	0.090	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.814	-0.916	34.172	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.036	0.015	33.618	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.038	0.012	32.280	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.091	-0.041	34.126	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.854	0.928	37.163	0.059	0.059	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.006	0.015	34.886	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.010	-0.017	31.185	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.105	-0.027	35.619	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.003	0.006	32.179	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.917	-0.962	34.052	-0.121	-0.121	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.028	-0.002	32.667	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.020	0.018	34.410	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.044	-0.033	27.709	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.000	0.000	29.027	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.775	-0.857	31.378	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.057	-0.014	33.205	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.012	-0.003	27.613	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLH	0	-0.077	-0.101	30.965	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.036	-0.011	33.412	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.846	0.938	32.197	0.147	0.147	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.058	0.039	27.587	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.887	-0.957	32.039	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.856	0.923	33.446	0.085	0.085	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.011	0.026	29.386	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.014	0.011	27.509	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.017	-0.012	22.776	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.925	-0.969	20.606	-0.377	-0.377	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.844	-0.939	22.797	-0.182	-0.182	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.045	-0.011	25.561	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.017	-0.010	18.232	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.871	-0.927	22.471	-0.253	-0.253	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.003	-0.006	23.554	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.020	0.026	23.127	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.015	-0.008	20.497	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.001	-0.003	22.341	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.839	-0.895	25.554	-0.103	-0.103	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.025	-0.015	23.330	0.016	0.016	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.025	0.014	22.723	0.020	0.020	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.004	-0.005	24.477	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.002	0.009	27.247	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.011	-0.004	22.511	0.010	0.010	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.000	-0.015	25.828	0.016	0.016	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.027	-0.006	28.402	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.006	-0.014	27.115	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.833	-0.909	26.112	-0.096	-0.096	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.058	-0.019	29.351	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.009	-0.020	33.004	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.066	-0.025	30.636	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-1.003	-0.994	31.422	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.957	-0.960	34.248	-0.046	-0.046	0.000	0.000	0.000	0.000

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