FMO DATABASE

FMODB ID: 851JY

Calculation Name: 4E3Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E3Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q2K3F6

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:

Apendix: None

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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2536495.618285
FMO2-HF: Nuclear repulsion	2451803.282556
FMO2-HF: Total energy	-84692.335729
FMO2-MP2: Total energy	-84936.977717

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-5.519	-1.005	1.046	-2.239	-3.323	0.007

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.016

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	4	THR	0	-0.030	-0.015	2.465	-3.482	-0.276	0.821	-1.773	-2.254	0.006
4	A	5	PRO	0	0.024	0.021	4.193	1.357	1.491	0.000	-0.014	-0.120	0.000
5	A	6	VAL	0	0.020	0.012	6.496	0.494	0.494	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.007	0.003	8.974	-0.450	-0.450	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.009	0.018	12.756	0.104	0.104	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.011	-0.015	15.240	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.040	0.010	18.313	0.002	0.002	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.012	-0.010	21.416	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.011	-0.006	20.408	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.031	0.013	21.474	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.948	0.974	23.670	-0.288	-0.288	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.008	-0.005	25.859	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.079	0.024	24.893	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.061	0.039	22.588	0.019	0.019	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.007	0.014	20.970	0.050	0.050	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.031	-0.021	21.033	0.033	0.033	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.026	0.007	18.226	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.047	-0.005	16.735	0.059	0.059	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.984	0.987	16.150	-0.335	-0.335	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.030	-0.001	17.122	0.028	0.028	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.004	-0.009	14.070	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.051	0.031	12.167	0.061	0.061	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.933	0.987	12.703	-0.397	-0.397	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.065	-0.042	14.264	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.012	0.007	10.138	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.056	-0.035	8.413	0.275	0.275	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.914	0.968	3.195	-8.567	-7.617	0.227	-0.411	-0.768	0.001
30	A	31	VAL	0	-0.034	-0.023	8.681	-0.257	-0.257	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.038	0.021	12.123	0.044	0.044	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.020	-0.026	14.010	-0.142	-0.142	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.009	0.011	17.344	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.019	0.000	20.022	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.029	0.010	23.437	0.004	0.004	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.006	0.000	26.492	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.021	-0.016	27.526	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.959	0.968	18.941	-0.533	-0.533	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.876	-0.924	23.623	0.312	0.312	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.034	-0.023	24.738	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.013	-0.003	20.787	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.861	-0.923	20.014	0.572	0.572	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.022	0.021	20.450	0.021	0.021	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.091	-0.044	18.620	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.018	-0.023	15.098	0.037	0.037	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.032	0.023	16.589	0.057	0.057	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.018	0.011	18.667	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.045	-0.020	13.466	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.015	0.002	13.053	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.922	-0.954	14.863	0.403	0.403	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.141	-0.065	16.762	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.046	-0.027	13.815	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.033	-0.016	11.341	0.079	0.079	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.913	-0.962	6.767	2.259	2.259	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.006	-0.022	9.938	0.062	0.062	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.021	0.023	11.073	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.007	0.014	13.827	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.069	-0.032	14.191	0.009	0.009	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.004	0.001	18.448	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.024	0.001	21.502	0.019	0.019	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.855	-0.929	23.869	0.269	0.269	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.013	-0.033	23.922	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.043	-0.015	26.558	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.010	0.005	28.228	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.056	0.010	27.130	0.018	0.018	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.001	0.001	25.920	0.013	0.013	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.800	-0.903	24.586	0.327	0.327	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.032	0.010	22.052	0.047	0.047	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.060	0.033	20.821	0.043	0.043	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.029	-0.013	19.777	0.039	0.039	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.016	-0.006	18.245	0.069	0.069	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.022	-0.008	15.849	0.103	0.103	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.015	0.021	14.860	0.058	0.058	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.085	-0.046	14.657	0.062	0.062	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.018	0.008	11.085	0.158	0.158	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.806	-0.853	10.392	0.896	0.896	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.906	0.938	10.008	-0.506	-0.506	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.037	-0.008	10.236	0.191	0.191	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.003	-0.012	6.506	0.479	0.479	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.022	0.000	5.174	0.776	0.844	-0.001	0.000	-0.067	0.000
81	A	82	ARG	1	0.798	0.880	4.549	-0.622	-0.466	-0.001	-0.041	-0.114	0.000
82	A	83	LEU	0	-0.031	-0.023	7.842	0.322	0.322	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.766	-0.846	8.523	0.734	0.734	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.020	0.007	11.757	-0.150	-0.150	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.030	-0.007	14.624	0.103	0.103	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.003	0.002	17.442	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.029	-0.023	20.045	0.049	0.049	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.029	-0.043	22.926	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.048	-0.008	24.438	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.009	0.001	26.258	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.084	-0.033	29.935	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.030	0.002	33.435	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.863	-0.941	36.729	0.142	0.142	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.027	-0.013	40.090	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.051	-0.021	43.261	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.067	0.022	45.722	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.827	0.902	47.461	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.039	-0.006	47.110	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.879	-0.922	49.195	0.073	0.073	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.867	-0.929	50.678	0.081	0.081	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.129	-0.036	44.959	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.038	0.032	45.808	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.065	0.012	44.476	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.916	-0.966	42.797	0.107	0.107	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.779	0.867	41.191	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.004	-0.004	40.337	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.833	-0.908	37.540	0.151	0.151	0.000	0.000	0.000	0.000
108	A	109	ARG	1	1.010	1.003	35.294	-0.165	-0.165	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.041	0.001	35.424	0.017	0.017	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.018	-0.020	35.145	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.794	0.907	32.692	-0.163	-0.163	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.000	-0.012	30.106	0.013	0.013	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.020	-0.017	29.854	0.028	0.028	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.007	0.008	30.321	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.002	-0.003	29.757	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.078	0.055	27.582	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.009	-0.001	25.432	0.030	0.030	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.029	-0.012	25.142	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.025	-0.017	25.355	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.006	0.002	21.199	0.024	0.024	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.005	-0.005	20.552	0.027	0.027	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.006	0.001	21.223	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.879	-0.940	18.767	0.301	0.301	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.015	0.013	16.677	0.020	0.020	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.007	-0.005	16.910	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.890	0.944	18.686	-0.243	-0.243	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.731	0.827	13.484	-0.510	-0.510	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.021	0.010	13.693	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.020	-0.019	15.218	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.927	0.957	16.277	0.109	0.109	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.059	-0.018	18.662	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.049	-0.030	18.129	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.040	-0.016	15.268	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.060	0.055	13.368	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.039	-0.048	11.666	-0.062	-0.062	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.033	-0.008	13.784	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.028	-0.008	13.927	0.051	0.051	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.053	-0.023	15.500	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.027	0.024	17.395	0.075	0.075	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.034	-0.023	20.118	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.007	-0.013	22.451	0.052	0.052	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.035	0.023	24.886	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.014	-0.021	27.425	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.032	0.000	31.059	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	MET	0	-0.030	-0.012	33.892	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.010	0.000	36.933	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.005	0.011	35.945	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.053	-0.010	37.785	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.038	-0.035	40.274	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.042	0.017	41.786	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.034	-0.027	41.330	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.081	0.032	43.761	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.061	-0.035	47.463	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.024	0.016	42.896	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.072	0.007	39.589	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.029	0.020	41.642	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.716	-0.838	41.069	0.124	0.124	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.027	0.017	34.107	0.008	0.008	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.019	0.006	37.369	0.006	0.006	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.006	0.001	38.344	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.032	-0.024	35.310	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.870	0.932	30.250	-0.201	-0.201	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.017	0.008	34.156	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.000	0.007	34.655	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.002	-0.001	28.830	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.746	-0.827	30.756	0.137	0.137	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.011	-0.007	32.319	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.013	0.016	25.912	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.017	-0.015	27.190	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.041	-0.006	28.497	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.029	-0.020	30.745	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.050	0.028	23.685	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.009	0.006	25.915	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.869	0.916	26.987	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.979	-0.968	27.272	0.082	0.082	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.037	0.022	22.711	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.036	-0.017	23.231	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.037	-0.027	23.981	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.830	-0.884	21.232	0.030	0.030	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.035	-0.021	19.180	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.009	0.018	18.064	0.021	0.021	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.790	0.909	18.695	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.041	0.019	21.323	0.034	0.034	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.008	-0.003	23.287	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.028	0.017	25.280	0.022	0.022	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.046	0.032	25.990	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.780	0.873	28.628	-0.115	-0.115	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.030	0.021	29.432	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.012	-0.016	32.169	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.035	-0.017	35.228	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.010	0.003	30.491	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.980	-0.984	32.053	0.181	0.181	0.000	0.000	0.000	0.000
193	A	212	SER	0	0.028	-0.007	44.904	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	VAL	0	-0.036	-0.013	39.338	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	214	PRO	0	0.021	0.023	41.591	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	MET	0	0.000	0.002	35.848	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	GLN	0	-0.057	-0.020	40.880	0.002	0.002	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.799	0.896	33.849	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	218	ALA	0	-0.015	0.001	36.649	0.000	0.000	0.000	0.000	0.000	0.000
200	A	219	GLY	0	-0.005	-0.009	33.423	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	220	MET	0	0.053	0.022	29.744	0.002	0.002	0.000	0.000	0.000	0.000
202	A	221	PRO	0	-0.007	-0.019	27.184	0.005	0.005	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.875	-0.956	24.904	0.277	0.277	0.000	0.000	0.000	0.000
204	A	223	GLU	-1	-0.738	-0.833	25.424	0.159	0.159	0.000	0.000	0.000	0.000
205	A	224	VAL	0	-0.044	-0.029	26.323	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	225	ALA	0	-0.007	-0.006	21.775	0.005	0.005	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.836	-0.917	22.047	0.260	0.260	0.000	0.000	0.000	0.000
208	A	227	ALA	0	-0.050	-0.023	23.077	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	228	ILE	0	-0.014	-0.004	20.287	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	229	LEU	0	0.010	-0.011	16.082	0.012	0.012	0.000	0.000	0.000	0.000
211	A	230	TYR	0	-0.006	-0.001	19.038	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.030	-0.017	20.929	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	232	LEU	0	0.009	-0.003	15.658	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.072	-0.010	16.411	0.003	0.003	0.000	0.000	0.000	0.000
215	A	234	PRO	0	0.025	-0.016	14.823	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	235	SER	0	-0.002	0.005	17.903	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	236	ALA	0	0.008	0.020	20.717	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	237	SER	0	-0.013	-0.017	20.566	0.009	0.009	0.000	0.000	0.000	0.000
219	A	238	TYR	0	-0.012	-0.009	22.076	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	239	VAL	0	-0.015	0.016	24.724	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	THR	0	0.066	0.018	24.588	0.026	0.026	0.000	0.000	0.000	0.000
222	A	241	GLY	0	0.029	0.010	26.434	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	242	SER	0	-0.053	-0.020	28.155	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	243	ILE	0	-0.029	-0.016	28.678	0.016	0.016	0.000	0.000	0.000	0.000
225	A	244	LEU	0	-0.008	0.007	27.715	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	245	ASN	0	0.032	0.008	30.641	0.018	0.018	0.000	0.000	0.000	0.000
227	A	246	VAL	0	0.034	0.020	28.682	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	247	SER	0	0.004	-0.030	32.135	0.005	0.005	0.000	0.000	0.000	0.000
229	A	248	GLY	0	0.093	0.027	35.409	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	249	GLY	0	0.014	-0.003	37.333	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	250	ARG	1	0.935	0.996	38.880	-0.110	-0.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)