FMO DATABASE

FMODB ID: 4943N

Calculation Name: 2QM4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QM4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H9Q4

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2582343.10211
FMO2-HF: Nuclear repulsion	2488474.394101
FMO2-HF: Total energy	-93868.70801
FMO2-MP2: Total energy	-94135.095933

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.
-56.136	-58.403	31.852	-17.55	-12.038	-0.104

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 : -0.033 / q_NPA : -0.054

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	MET	0	-0.014	-0.006	3.000	-5.600	-1.538	0.157	-2.149	-2.071	0.012
4	A	2	GLU	-1	-0.821	-0.876	1.642	-48.528	-56.025	31.684	-14.935	-9.253	-0.114
5	A	3	GLU	-1	-0.931	-0.972	3.489	-3.279	-2.111	0.011	-0.466	-0.714	-0.002
6	A	4	LEU	0	-0.095	-0.039	5.721	0.660	0.660	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.775	-0.880	7.617	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	6	GLN	0	-0.016	-0.006	7.016	0.386	0.386	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.011	0.002	9.608	0.236	0.236	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.050	-0.021	11.648	0.146	0.146	0.000	0.000	0.000	0.000
11	A	9	LEU	0	-0.025	-0.011	13.084	0.114	0.114	0.000	0.000	0.000	0.000
12	A	10	MET	0	-0.021	-0.011	12.247	0.085	0.085	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.039	-0.002	16.060	0.107	0.107	0.000	0.000	0.000	0.000
14	A	12	PRO	0	0.027	0.008	18.250	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	13	TRP	0	-0.055	-0.036	21.191	0.009	0.009	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.021	0.016	23.810	0.008	0.008	0.000	0.000	0.000	0.000
17	A	15	TRP	0	-0.023	-0.029	25.882	0.003	0.003	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.002	0.001	25.068	0.004	0.004	0.000	0.000	0.000	0.000
19	A	17	GLN	0	0.044	0.019	28.763	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.055	-0.038	27.880	0.007	0.007	0.000	0.000	0.000	0.000
21	A	19	ALA	0	-0.069	-0.040	32.024	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.948	-0.952	34.390	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	21	ASN	0	0.012	0.000	31.820	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.032	-0.013	31.206	0.002	0.002	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.014	-0.011	25.418	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	LEU	0	0.014	0.017	25.289	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.002	-0.015	22.223	0.005	0.005	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.836	0.945	17.538	0.379	0.379	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.028	-0.004	16.624	0.017	0.017	0.000	0.000	0.000	0.000
30	A	28	PHE	0	0.013	0.018	10.124	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.013	0.003	13.407	0.057	0.057	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.040	0.025	9.769	0.034	0.034	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.907	0.928	9.855	-0.277	-0.277	0.000	0.000	0.000	0.000
34	A	32	GLN	0	0.012	0.001	6.352	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	33	GLY	0	0.053	0.020	9.258	0.257	0.257	0.000	0.000	0.000	0.000
36	A	34	TYR	0	-0.053	-0.053	11.271	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	35	ALA	0	0.036	0.028	10.453	0.124	0.124	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.039	-0.021	12.486	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.007	-0.009	16.059	0.006	0.006	0.000	0.000	0.000	0.000
40	A	38	VAL	0	0.017	0.007	18.104	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	39	SER	0	-0.013	-0.026	21.728	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.749	-0.870	24.702	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.049	-0.025	27.492	0.002	0.002	0.000	0.000	0.000	0.000
44	A	42	GLN	0	-0.089	-0.033	28.933	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	GLN	0	-0.027	-0.018	25.640	0.000	0.000	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.000	0.009	20.197	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	45	TRP	0	0.014	-0.002	20.367	0.002	0.002	0.000	0.000	0.000	0.000
48	A	46	HIS	0	-0.051	-0.041	11.432	0.008	0.008	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.686	-0.810	14.706	0.233	0.233	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.036	-0.027	7.371	0.415	0.415	0.000	0.000	0.000	0.000
51	A	49	VAL	0	-0.038	-0.011	11.395	0.083	0.083	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.690	-0.845	8.291	1.032	1.032	0.000	0.000	0.000	0.000
53	A	51	THR	0	0.009	-0.004	9.863	-0.166	-0.166	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.067	-0.053	11.072	-0.157	-0.157	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.018	0.013	12.913	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	54	VAL	0	-0.024	0.002	14.283	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	55	SER	0	-0.056	-0.044	15.879	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.081	-0.048	17.491	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	57	ARG	1	0.864	0.911	17.260	-0.265	-0.265	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.007	0.007	20.159	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.928	0.948	22.034	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	60	GLU	-1	-0.901	-0.936	22.641	0.195	0.195	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.047	-0.012	23.407	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.033	-0.008	24.707	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.895	0.940	27.585	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	64	ARG	1	0.938	0.968	30.345	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.050	0.038	27.225	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	66	THR	0	-0.024	-0.017	24.393	0.012	0.012	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.025	0.021	23.200	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.022	0.006	19.274	0.019	0.019	0.000	0.000	0.000	0.000
71	A	69	PRO	0	0.068	0.033	15.000	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.048	0.015	15.479	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.016	0.003	16.680	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	72	PHE	0	0.016	0.000	19.113	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.035	-0.005	13.471	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	74	CYS	0	-0.013	-0.005	17.615	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	75	HIS	0	0.025	0.021	19.949	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	76	LEU	0	0.026	0.002	18.486	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	77	ASP	-1	-0.864	-0.909	18.759	-0.117	-0.117	0.000	0.000	0.000	0.000
80	A	78	ASN	0	-0.046	-0.052	20.720	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.049	-0.010	24.138	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.025	-0.022	20.230	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.841	0.923	19.282	0.144	0.144	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.003	-0.012	24.039	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.003	-0.003	27.489	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	84	LEU	0	-0.021	-0.003	22.427	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.846	0.936	26.545	0.075	0.075	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.806	-0.894	28.424	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.012	0.009	31.689	0.004	0.004	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.049	-0.017	33.331	0.006	0.006	0.000	0.000	0.000	0.000
91	A	89	HIS	0	-0.054	-0.047	32.181	0.002	0.002	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.023	-0.015	34.409	0.002	0.002	0.000	0.000	0.000	0.000
93	A	91	SER	0	0.019	0.017	31.515	0.004	0.004	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.909	-0.953	33.005	0.009	0.009	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.089	-0.037	29.335	0.008	0.008	0.000	0.000	0.000	0.000
96	A	94	THR	0	-0.027	-0.026	31.241	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	95	PHE	0	0.032	0.006	25.285	0.008	0.008	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.009	-0.003	29.081	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	97	CYS	0	0.031	0.003	27.220	0.002	0.002	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.823	-0.856	28.145	0.037	0.037	0.000	0.000	0.000	0.000
101	A	99	CYS	0	0.013	0.003	27.669	0.005	0.005	0.000	0.000	0.000	0.000
102	A	100	VAL	0	-0.012	-0.004	27.394	0.002	0.002	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.022	-0.016	27.047	0.006	0.006	0.000	0.000	0.000	0.000
104	A	102	ASP	-1	-0.883	-0.929	23.643	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.021	-0.026	22.891	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.005	0.001	22.891	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.015	-0.017	22.823	0.014	0.014	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.012	0.017	22.459	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	107	ARG	1	0.768	0.848	24.053	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	108	VAL	0	0.034	0.009	24.369	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	109	ARG	1	0.917	0.979	27.143	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	110	SER	0	0.012	-0.001	27.692	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	111	GLU	-1	-0.925	-0.976	30.236	0.039	0.039	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.016	0.009	24.700	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	113	SER	0	-0.025	-0.022	29.267	0.003	0.003	0.000	0.000	0.000	0.000
116	A	114	GLY	0	0.037	0.035	31.357	0.001	0.001	0.000	0.000	0.000	0.000
117	A	115	LEU	0	-0.071	-0.029	31.759	0.000	0.000	0.000	0.000	0.000	0.000
118	A	116	PRO	0	-0.022	-0.012	31.906	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	117	PHE	0	-0.009	-0.004	22.424	0.010	0.010	0.000	0.000	0.000	0.000
120	A	118	TYR	0	-0.006	-0.016	27.169	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	119	TRP	0	0.009	0.006	17.580	0.028	0.028	0.000	0.000	0.000	0.000
122	A	120	ASN	0	0.025	0.013	22.622	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	121	PHE	0	0.017	0.021	17.969	0.026	0.026	0.000	0.000	0.000	0.000
124	A	122	HIS	0	-0.041	-0.034	19.046	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	123	CYS	0	-0.034	0.000	18.290	0.018	0.018	0.000	0.000	0.000	0.000
126	A	124	MET	0	0.024	0.026	17.864	0.005	0.005	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.016	0.010	19.102	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	126	ALA	0	-0.029	0.000	17.448	0.000	0.000	0.000	0.000	0.000	0.000
129	A	127	SER	0	0.042	0.014	14.412	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	128	PRO	0	0.080	0.013	17.468	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.013	-0.005	15.041	0.009	0.009	0.000	0.000	0.000	0.000
132	A	130	LEU	0	0.038	0.034	12.284	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.041	0.021	16.060	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	132	SER	0	-0.025	-0.019	19.022	0.014	0.014	0.000	0.000	0.000	0.000
135	A	133	GLN	0	-0.031	-0.024	13.037	0.004	0.004	0.000	0.000	0.000	0.000
136	A	134	HIS	0	0.089	0.056	13.595	0.044	0.044	0.000	0.000	0.000	0.000
137	A	135	LEU	0	0.000	0.020	18.791	0.029	0.029	0.000	0.000	0.000	0.000
138	A	136	ILE	0	0.013	0.003	22.438	0.007	0.007	0.000	0.000	0.000	0.000
139	A	137	ARG	1	0.878	0.922	20.032	0.428	0.428	0.000	0.000	0.000	0.000
140	A	138	PRO	0	0.035	0.021	20.697	0.020	0.020	0.000	0.000	0.000	0.000
141	A	139	LEU	0	0.059	0.029	23.502	0.019	0.019	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.028	0.003	26.375	0.016	0.016	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.017	-0.009	26.008	0.012	0.012	0.000	0.000	0.000	0.000
144	A	142	MET	0	-0.025	0.009	26.253	0.007	0.007	0.000	0.000	0.000	0.000
145	A	143	SER	0	0.004	-0.004	28.647	0.018	0.018	0.000	0.000	0.000	0.000
146	A	144	LEU	0	-0.031	-0.009	29.127	0.013	0.013	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.025	0.017	29.366	0.011	0.011	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.024	0.007	31.498	0.010	0.010	0.000	0.000	0.000	0.000
149	A	147	GLN	0	-0.022	-0.006	34.123	0.015	0.015	0.000	0.000	0.000	0.000
150	A	148	CYS	0	-0.037	-0.032	33.988	0.007	0.007	0.000	0.000	0.000	0.000
151	A	149	GLN	0	0.035	0.018	32.411	0.013	0.013	0.000	0.000	0.000	0.000
152	A	150	VAL	0	0.024	0.013	36.904	0.008	0.008	0.000	0.000	0.000	0.000
153	A	151	ARG	1	0.914	0.966	39.399	0.113	0.113	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.911	-0.949	36.577	-0.129	-0.129	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.016	-0.015	40.011	0.006	0.006	0.000	0.000	0.000	0.000
156	A	154	ALA	0	-0.008	0.002	42.826	0.005	0.005	0.000	0.000	0.000	0.000
157	A	155	THR	0	-0.052	-0.037	43.509	0.005	0.005	0.000	0.000	0.000	0.000
158	A	156	LEU	0	-0.022	-0.016	42.290	0.004	0.004	0.000	0.000	0.000	0.000
159	A	157	LEU	0	-0.017	-0.004	46.287	0.004	0.004	0.000	0.000	0.000	0.000
160	A	158	HIS	1	0.829	0.904	48.537	0.079	0.079	0.000	0.000	0.000	0.000
161	A	159	MET	0	0.008	0.015	48.611	0.003	0.003	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.886	0.933	49.309	0.070	0.070	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.819	-0.908	52.385	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.015	-0.003	54.026	0.002	0.002	0.000	0.000	0.000	0.000
165	A	163	GLU	-1	-0.858	-0.918	53.588	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	164	ILE	0	-0.037	-0.030	55.723	0.003	0.003	0.000	0.000	0.000	0.000
167	A	165	GLN	0	-0.105	-0.059	58.539	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	ASP	-1	-0.873	-0.938	58.615	-0.051	-0.051	0.000	0.000	0.000	0.000
169	A	167	TYR	0	-0.051	-0.013	58.384	0.003	0.003	0.000	0.000	0.000	0.000
170	A	168	GLN	0	-0.095	-0.053	62.239	0.002	0.002	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.873	-0.926	63.638	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	170	SER	0	-0.095	-0.053	64.717	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	GLY	0	-0.026	-0.012	67.427	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	ALA	0	-0.036	-0.002	65.625	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	THR	0	-0.049	-0.027	65.986	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	LEU	0	0.010	0.004	68.661	0.000	0.000	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.007	-0.002	71.532	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	ARG	1	0.865	0.923	63.125	0.042	0.042	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.781	-0.872	67.395	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	178	ARG	1	0.842	0.895	63.998	0.038	0.038	0.000	0.000	0.000	0.000
181	A	179	LEU	0	-0.031	-0.010	61.251	0.000	0.000	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.899	0.949	60.292	0.041	0.041	0.000	0.000	0.000	0.000
183	A	181	THR	0	0.024	0.007	54.547	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.862	-0.920	57.067	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	183	PRO	0	0.014	0.010	55.768	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	PHE	0	-0.012	-0.011	47.022	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.764	-0.857	52.426	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.836	-0.900	47.320	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	187	ASN	0	-0.086	-0.065	48.740	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	188	SER	0	0.004	-0.015	50.654	0.000	0.000	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.016	-0.007	44.422	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	LEU	0	-0.028	-0.022	43.951	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.885	-0.935	47.633	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	192	GLN	0	-0.019	-0.026	50.269	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	PHE	0	-0.014	-0.003	42.315	0.001	0.001	0.000	0.000	0.000	0.000
196	A	194	MET	0	-0.023	-0.018	42.472	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	195	ILE	0	-0.027	0.005	47.008	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.928	-0.965	50.106	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.844	0.910	45.703	0.065	0.065	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.016	0.001	41.190	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	199	PRO	0	0.007	0.003	42.660	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	200	GLU	-1	-0.939	-0.971	42.795	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	201	ALA	0	-0.020	-0.007	41.079	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	202	CYS	0	-0.100	-0.049	38.035	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.022	0.000	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	204	ILE	0	0.021	0.009	32.665	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	205	GLY	0	0.009	0.002	34.987	0.000	0.000	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.812	-0.916	34.275	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	207	GLY	0	0.031	0.018	31.016	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	208	LYS	1	0.862	0.932	31.276	0.065	0.065	0.000	0.000	0.000	0.000
211	A	209	PRO	0	0.044	0.017	33.045	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	210	PHE	0	0.041	0.025	25.493	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	211	VAL	0	-0.032	-0.015	27.503	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	212	MET	0	-0.050	-0.021	29.525	0.001	0.001	0.000	0.000	0.000	0.000
215	A	213	ASN	0	0.002	0.009	32.395	0.003	0.003	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.001	-0.006	29.580	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	215	GLN	0	0.027	-0.002	25.031	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	216	ASP	-1	-0.885	-0.928	24.998	-0.198	-0.198	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.026	-0.018	25.611	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	218	TYR	0	-0.026	-0.042	20.450	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	219	MET	0	0.023	0.021	20.870	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	220	ALA	0	-0.023	0.009	20.739	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.026	-0.012	22.260	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	222	THR	0	-0.011	-0.021	17.838	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	223	THR	0	-0.007	-0.016	17.185	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	224	GLN	0	-0.011	0.004	17.797	-0.049	-0.049	0.000	0.000	0.000	0.000
227	A	225	GLU	-1	-0.852	-0.912	17.163	-0.525	-0.525	0.000	0.000	0.000	0.000
228	A	226	VAL	0	0.003	0.001	12.397	-0.048	-0.048	0.000	0.000	0.000	0.000
229	A	227	GLN	0	-0.062	-0.030	14.435	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	228	VAL	0	-0.042	-0.018	16.514	0.023	0.023	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.049	-0.017	15.415	0.030	0.030	0.000	0.000	0.000	0.000
232	A	230	DGN	0	-0.055	-0.018	9.313	-0.099	-0.099	0.000	0.000	0.000	0.000

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