FMO DATABASE

FMODB ID: 7M1QK

Calculation Name: 4JG9-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JG9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2025-07-10

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	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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1293318.3185
FMO2-HF: Nuclear repulsion	1238404.839962
FMO2-HF: Total energy	-54913.478539
FMO2-MP2: Total energy	-55073.53282

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:36:SER)

Summations of interaction energy for fragment #1(A:36: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.
2.491	3.931	0.349	1.112	-2.9	0.003

Interaction energy analysis for fragmet #1(A:36:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.128 / 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].
4	A	37	THR	0	-0.050	0.039	4.225	0.279	0.660	0.000	-0.149	-0.231	0.000
5	A	38	GLN	0	0.012	-0.095	2.950	0.832	2.088	-0.004	-0.398	-0.855	0.005
6	A	38	GLN	0	-0.050	0.107	4.286	0.430	0.530	-0.001	-0.012	-0.087	0.000
7	A	39	VAL	0	0.016	-0.120	3.170	2.251	2.114	0.004	0.264	-0.131	0.000
8	A	39	VAL	0	-0.016	0.123	3.064	0.641	-0.138	0.171	0.839	-0.231	0.000
9	A	40	ASN	0	0.117	-0.038	3.797	-2.261	-2.168	0.002	-0.070	-0.025	-0.001
10	A	40	ASN	0	-0.085	0.055	7.275	0.076	0.076	0.000	0.000	0.000	0.000
11	A	41	ALA	0	0.038	-0.103	5.898	-0.226	-0.226	0.000	0.000	0.000	0.000
12	A	41	ALA	0	-0.018	0.110	5.333	0.224	0.224	0.000	0.000	0.000	0.000
13	A	42	PRO	0	-0.009	-0.101	6.759	0.002	0.002	0.000	0.000	0.000	0.000
14	A	43	SER	0	0.063	0.043	8.750	0.278	0.278	0.000	0.000	0.000	0.000
15	A	43	SER	0	-0.014	0.081	11.166	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	44	PHE	0	0.031	-0.100	10.314	0.117	0.117	0.000	0.000	0.000	0.000
17	A	44	PHE	0	-0.048	0.116	12.848	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	45	PHE	0	0.068	-0.106	8.213	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	45	PHE	0	-0.024	0.093	5.426	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	46	HIS	0	0.031	-0.114	7.329	0.348	0.348	0.000	0.000	0.000	0.000
21	A	46	HIS	0	-0.113	0.092	9.175	0.167	0.167	0.000	0.000	0.000	0.000
22	A	47	LEU	0	0.097	-0.090	6.434	-0.687	-0.687	0.000	0.000	0.000	0.000
23	A	47	LEU	0	-0.053	0.102	3.489	-1.096	-0.513	0.051	-0.269	-0.365	0.002
24	A	48	SER	0	0.048	-0.056	7.493	-0.347	-0.347	0.000	0.000	0.000	0.000
25	A	48	SER	0	-0.045	0.051	11.093	0.026	0.026	0.000	0.000	0.000	0.000
26	A	49	VAL	0	0.018	-0.128	10.879	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	49	VAL	0	-0.045	0.122	10.386	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	50	LEU	0	0.097	-0.091	11.189	-0.272	-0.272	0.000	0.000	0.000	0.000
29	A	50	LEU	0	-0.059	0.100	8.508	0.047	0.047	0.000	0.000	0.000	0.000
30	A	51	LYS	0	0.007	-0.074	12.468	-0.117	-0.117	0.000	0.000	0.000	0.000
31	A	51	LYS	1	0.739	0.949	13.877	-0.737	-0.737	0.000	0.000	0.000	0.000
32	A	52	ASP	0	0.032	-0.096	14.841	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	52	ASP	-1	-0.890	-0.812	18.437	0.672	0.672	0.000	0.000	0.000	0.000
34	A	53	VAL	0	0.123	-0.087	16.255	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.109	0.109	14.551	0.012	0.012	0.000	0.000	0.000	0.000
36	A	54	ASN	0	0.135	-0.075	17.528	0.018	0.018	0.000	0.000	0.000	0.000
37	A	54	ASN	0	-0.141	0.052	22.032	0.004	0.004	0.000	0.000	0.000	0.000
38	A	55	TRP	0	0.048	-0.068	18.413	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	55	TRP	0	-0.152	0.065	12.769	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	56	GLU	0	0.149	-0.152	19.366	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	56	GLU	-1	-0.979	-0.811	23.628	0.249	0.249	0.000	0.000	0.000	0.000
42	A	57	GLU	0	0.042	-0.131	22.094	0.032	0.032	0.000	0.000	0.000	0.000
43	A	57	GLU	-1	-0.899	-0.756	23.550	0.142	0.142	0.000	0.000	0.000	0.000
44	A	58	THR	0	-0.008	-0.117	23.243	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	58	THR	0	-0.084	0.055	22.563	0.014	0.014	0.000	0.000	0.000	0.000
46	A	59	PRO	0	-0.016	-0.094	24.916	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	60	SER	0	0.070	0.013	28.753	0.008	0.008	0.000	0.000	0.000	0.000
48	A	60	SER	0	-0.079	0.034	30.497	0.002	0.002	0.000	0.000	0.000	0.000
49	A	61	PHE	0	0.025	-0.087	30.753	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	PHE	0	-0.026	0.125	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.058	-0.117	33.201	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	62	ILE	0	-0.128	0.075	35.816	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.156	-0.090	35.208	0.003	0.003	0.000	0.000	0.000	0.000
54	A	63	GLN	0	-0.098	0.106	34.419	0.008	0.008	0.000	0.000	0.000	0.000
55	A	64	GLU	0	-0.003	-0.152	36.456	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.928	-0.791	38.351	0.076	0.076	0.000	0.000	0.000	0.000
57	A	65	LYS	0	0.038	-0.127	39.187	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	65	LYS	1	0.870	1.039	41.504	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	66	ILE	0	0.006	-0.110	36.557	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.036	0.134	34.470	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	PRO	0	0.014	-0.101	33.294	0.005	0.005	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.043	-0.014	30.429	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.036	0.110	30.156	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	LYS	0	0.091	-0.108	26.669	0.001	0.001	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.745	1.013	25.691	-0.144	-0.144	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.010	-0.109	24.444	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.098	0.006	25.463	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.138	0.100	23.120	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	GLU	0	0.167	-0.098	26.448	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.999	-0.853	30.370	0.163	0.163	0.000	0.000	0.000	0.000
71	A	73	GLU	0	-0.027	-0.137	29.730	0.012	0.012	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-1.011	-0.855	31.883	0.145	0.145	0.000	0.000	0.000	0.000
73	A	74	LYS	0	0.098	-0.079	27.141	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.681	0.951	23.466	-0.293	-0.293	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.097	-0.086	25.103	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.112	0.064	22.831	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.076	-0.095	25.736	0.026	0.026	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.065	0.104	27.892	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	77	MET	0	0.071	-0.098	25.630	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	77	MET	0	-0.091	0.099	24.105	0.006	0.006	0.000	0.000	0.000	0.000
81	A	78	ALA	0	0.177	-0.075	26.826	0.011	0.011	0.000	0.000	0.000	0.000
82	A	78	ALA	0	-0.105	0.094	29.955	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	79	ASP	0	0.050	-0.126	28.391	0.001	0.001	0.000	0.000	0.000	0.000
84	A	79	ASP	-1	-0.931	-0.776	29.187	0.106	0.106	0.000	0.000	0.000	0.000
85	A	80	SER	0	0.009	-0.121	28.087	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	80	SER	0	-0.041	0.081	27.705	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	81	PRO	0	-0.036	-0.082	26.960	0.010	0.010	0.000	0.000	0.000	0.000
88	A	82	ILE	0	0.084	-0.005	23.098	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	82	ILE	0	-0.077	0.101	20.989	0.001	0.001	0.000	0.000	0.000	0.000
90	A	83	ILE	0	0.081	-0.132	23.169	0.011	0.011	0.000	0.000	0.000	0.000
91	A	83	ILE	0	-0.079	0.140	25.116	0.000	0.000	0.000	0.000	0.000	0.000
92	A	84	ALA	0	0.179	-0.063	20.608	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	84	ALA	0	-0.134	0.071	19.880	0.000	0.000	0.000	0.000	0.000	0.000
94	A	85	ASN	0	-0.039	-0.075	20.072	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	85	ASN	0	-0.157	0.007	19.058	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	86	GLU	0	0.163	-0.128	21.214	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	86	GLU	-1	-0.973	-0.820	25.066	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	87	LYS	0	0.011	-0.083	23.157	0.008	0.008	0.000	0.000	0.000	0.000
99	A	87	LYS	1	0.831	1.035	21.920	0.163	0.163	0.000	0.000	0.000	0.000
100	A	88	ASN	0	0.107	-0.048	24.080	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	88	ASN	0	-0.083	0.061	25.149	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	89	GLU	0	0.029	-0.114	24.948	0.001	0.001	0.000	0.000	0.000	0.000
103	A	89	GLU	-1	-0.950	-0.818	27.718	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	90	ILE	0	0.086	-0.114	26.331	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	90	ILE	0	-0.105	0.102	24.264	0.003	0.003	0.000	0.000	0.000	0.000
106	A	91	MET	0	0.088	-0.124	26.861	0.000	0.000	0.000	0.000	0.000	0.000
107	A	91	MET	0	-0.075	0.128	30.712	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	92	TRP	0	0.067	-0.089	26.004	0.007	0.007	0.000	0.000	0.000	0.000
109	A	92	TRP	0	-0.098	0.066	20.528	0.014	0.014	0.000	0.000	0.000	0.000
110	A	93	TYR	0	0.070	-0.104	27.325	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	93	TYR	0	-0.116	0.081	29.703	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	94	PHE	0	0.103	-0.069	28.253	0.020	0.020	0.000	0.000	0.000	0.000
113	A	94	PHE	0	-0.142	0.046	24.956	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	95	LEU	0	0.143	-0.094	29.346	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	95	LEU	0	-0.102	0.092	30.270	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	96	ASP	0	0.148	-0.070	29.311	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	96	ASP	-1	-0.923	-0.784	28.067	0.186	0.186	0.000	0.000	0.000	0.000
118	A	97	PRO	0	-0.043	-0.108	30.724	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	98	GLU	0	0.055	-0.021	31.850	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	98	GLU	-1	-1.038	-0.867	31.672	0.136	0.136	0.000	0.000	0.000	0.000
121	A	99	MET	0	0.106	-0.133	28.074	0.013	0.013	0.000	0.000	0.000	0.000
122	A	99	MET	0	-0.130	0.124	24.272	0.001	0.001	0.000	0.000	0.000	0.000
123	A	100	PRO	0	-0.094	-0.134	24.742	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	101	THR	0	0.116	0.018	26.280	0.001	0.001	0.000	0.000	0.000	0.000
125	A	101	THR	0	-0.085	0.070	28.362	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	102	GLY	0	-0.038	-0.100	23.934	0.010	0.010	0.000	0.000	0.000	0.000
127	A	103	LYS	0	0.043	-0.015	21.719	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	103	LYS	1	0.773	1.002	20.884	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	104	LEU	0	0.139	-0.065	21.017	0.029	0.029	0.000	0.000	0.000	0.000
130	A	104	LEU	0	-0.050	0.121	20.718	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	105	SER	0	-0.017	-0.110	16.440	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	105	SER	0	-0.045	0.051	15.491	0.011	0.011	0.000	0.000	0.000	0.000
133	A	106	ILE	0	0.067	-0.085	16.208	0.066	0.066	0.000	0.000	0.000	0.000
134	A	106	ILE	0	-0.046	0.118	15.989	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	107	ILE	0	0.101	-0.089	11.609	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	107	ILE	0	-0.141	0.081	9.452	0.016	0.016	0.000	0.000	0.000	0.000
137	A	108	ALA	0	0.131	-0.091	11.972	0.217	0.217	0.000	0.000	0.000	0.000
138	A	108	ALA	0	-0.060	0.121	12.860	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	109	LEU	0	0.060	-0.146	9.802	-0.152	-0.152	0.000	0.000	0.000	0.000
140	A	109	LEU	0	-0.087	0.107	6.949	0.108	0.108	0.000	0.000	0.000	0.000
141	A	110	LYS	0	0.121	-0.060	10.483	0.025	0.025	0.000	0.000	0.000	0.000
142	A	110	LYS	1	0.791	1.028	11.732	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	111	GLN	0	0.158	-0.104	11.579	0.191	0.191	0.000	0.000	0.000	0.000
144	A	111	GLN	0	-0.109	0.115	15.706	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	112	GLY	0	-0.071	-0.134	12.162	-0.116	-0.116	0.000	0.000	0.000	0.000
146	A	113	SER	0	0.024	0.016	8.523	0.028	0.028	0.000	0.000	0.000	0.000
147	A	113	SER	0	-0.044	0.063	7.489	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	114	VAL	0	0.020	-0.095	4.909	-0.294	-0.281	-0.002	-0.006	-0.005	0.000
149	A	114	VAL	0	-0.057	0.109	3.752	0.053	0.164	0.001	-0.027	-0.085	0.000
150	A	115	THR	0	0.025	-0.099	3.213	3.980	3.474	0.078	0.994	-0.567	-0.002
151	A	115	THR	0	-0.057	0.071	3.837	-1.408	-1.114	0.033	-0.151	-0.175	-0.001
152	A	116	PRO	0	0.014	-0.092	3.644	0.151	0.182	0.016	0.097	-0.143	0.000
153	A	117	THR	0	0.023	0.009	6.679	-0.765	-0.765	0.000	0.000	0.000	0.000
154	A	117	THR	0	-0.065	0.057	9.612	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	118	PRO	0	-0.022	-0.096	9.613	0.207	0.207	0.000	0.000	0.000	0.000
156	A	119	LEU	0	0.075	0.004	12.858	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	119	LEU	0	-0.017	0.119	15.226	0.013	0.013	0.000	0.000	0.000	0.000
158	A	120	LEU	0	0.066	-0.109	16.047	0.004	0.004	0.000	0.000	0.000	0.000
159	A	120	LEU	0	-0.072	0.116	18.129	0.003	0.003	0.000	0.000	0.000	0.000
160	A	121	PHE	0	0.057	-0.083	19.061	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	121	PHE	0	-0.141	0.073	17.910	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	122	GLN	0	0.196	-0.087	21.311	0.004	0.004	0.000	0.000	0.000	0.000
163	A	122	GLN	0	-0.082	0.094	22.566	0.000	0.000	0.000	0.000	0.000	0.000
164	A	123	GLN	0	0.118	-0.039	24.260	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	123	GLN	0	-0.164	0.053	27.426	0.010	0.010	0.000	0.000	0.000	0.000
166	A	124	GLU	0	0.080	-0.094	26.509	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	124	GLU	-1	-1.024	-0.873	27.949	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	125	SER	0	0.086	-0.107	22.830	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	125	SER	0	-0.062	0.063	21.010	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	126	SER	0	-0.009	-0.080	22.389	0.008	0.008	0.000	0.000	0.000	0.000
171	A	126	SER	0	-0.070	0.038	22.177	0.010	0.010	0.000	0.000	0.000	0.000
172	A	127	GLU	0	0.033	-0.130	18.359	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	127	GLU	-1	-0.905	-0.790	17.664	-0.310	-0.310	0.000	0.000	0.000	0.000
174	A	128	PRO	0	-0.013	-0.071	14.494	0.041	0.041	0.000	0.000	0.000	0.000
175	A	129	THR	0	-0.020	-0.025	15.859	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	129	THR	0	-0.051	0.083	18.030	0.019	0.019	0.000	0.000	0.000	0.000
177	A	130	TRP	0	0.085	-0.119	13.801	0.024	0.024	0.000	0.000	0.000	0.000
178	A	130	TRP	0	-0.010	0.106	7.816	0.054	0.054	0.000	0.000	0.000	0.000
179	A	131	THR	0	0.008	-0.053	14.971	0.077	0.077	0.000	0.000	0.000	0.000
180	A	131	THR	0	-0.019	0.056	16.458	0.011	0.011	0.000	0.000	0.000	0.000
181	A	132	THR	0	0.074	-0.075	18.086	-0.044	-0.044	0.000	0.000	0.000	0.000
182	A	132	THR	0	-0.052	0.093	21.699	0.010	0.010	0.000	0.000	0.000	0.000
183	A	133	SER	0	0.083	-0.048	21.926	0.004	0.004	0.000	0.000	0.000	0.000
184	A	133	SER	0	-0.043	0.071	24.297	0.002	0.002	0.000	0.000	0.000	0.000
185	A	134	ASN	0	0.009	-0.069	24.239	0.000	0.000	0.000	0.000	0.000	0.000
186	A	134	ASN	0	-0.020	0.087	26.204	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	135	THR	0	-0.002	-0.077	25.005	0.005	0.005	0.000	0.000	0.000	0.000
188	A	135	THR	0	-0.061	0.037	26.429	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	136	ILE	0	0.059	-0.063	26.403	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	136	ILE	0	-0.034	0.115	24.290	0.000	0.000	0.000	0.000	0.000	0.000
191	A	137	ASP	0	0.105	-0.062	27.731	0.006	0.006	0.000	0.000	0.000	0.000
192	A	137	ASP	-1	-0.826	-0.803	30.551	0.071	0.071	0.000	0.000	0.000	0.000
193	A	138	SER	0	0.076	-0.053	29.804	0.001	0.001	0.000	0.000	0.000	0.000
194	A	138	SER	0	-0.003	0.102	32.376	0.000	0.000	0.000	0.000	0.000	0.000
195	A	139	THR	0	-0.020	-0.100	32.256	0.002	0.002	0.000	0.000	0.000	0.000
196	A	139	THR	0	-0.112	0.011	34.439	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	140	THR	0	0.032	-0.055	31.013	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	140	THR	0	-0.064	0.031	29.403	0.000	0.000	0.000	0.000	0.000	0.000
199	A	141	ASN	0	0.085	-0.040	32.417	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	141	ASN	0	-0.144	0.040	34.518	0.003	0.003	0.000	0.000	0.000	0.000
201	A	142	GLU	0	0.088	-0.107	30.705	0.013	0.013	0.000	0.000	0.000	0.000
202	A	142	GLU	-1	-0.921	-0.832	31.870	0.049	0.049	0.000	0.000	0.000	0.000
203	A	143	LEU	0	0.041	-0.137	28.176	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	143	LEU	0	-0.092	0.093	25.516	0.001	0.001	0.000	0.000	0.000	0.000
205	A	144	PRO	0	0.020	-0.075	28.008	0.009	0.009	0.000	0.000	0.000	0.000
206	A	145	LEU	0	0.071	-0.004	24.053	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	145	LEU	0	-0.111	0.072	22.158	0.003	0.003	0.000	0.000	0.000	0.000
208	A	146	THR	0	0.118	-0.046	24.546	0.014	0.014	0.000	0.000	0.000	0.000
209	A	146	THR	0	-0.073	0.060	23.702	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	147	MET	0	0.014	-0.116	20.611	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	147	MET	0	-0.099	0.095	20.038	0.015	0.015	0.000	0.000	0.000	0.000
212	A	148	SER	0	0.083	-0.078	19.146	0.007	0.007	0.000	0.000	0.000	0.000
213	A	148	SER	0	-0.040	0.049	19.401	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	149	LEU	0	-0.019	-0.137	16.302	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	149	LEU	0	-0.037	0.143	14.973	0.004	0.004	0.000	0.000	0.000	0.000
216	A	150	PRO	0	0.068	-0.073	13.195	0.007	0.007	0.000	0.000	0.000	0.000
217	A	151	SER	0	0.038	0.024	16.386	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	151	SER	0	-0.032	0.071	14.894	0.021	0.021	0.000	0.000	0.000	0.000
219	A	152	SER	0	0.052	-0.055	17.452	0.027	0.027	0.000	0.000	0.000	0.000
220	A	152	SER	0	-0.007	0.094	21.286	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	153	GLY	0	-0.082	-0.136	18.423	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	154	LEU	0	0.112	0.003	18.409	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	154	LEU	0	-0.059	0.128	18.257	0.009	0.009	0.000	0.000	0.000	0.000
224	A	155	TRP	0	0.014	-0.126	14.901	0.024	0.024	0.000	0.000	0.000	0.000
225	A	155	TRP	0	-0.071	0.078	11.381	-0.024	-0.024	0.000	0.000	0.000	0.000
226	A	156	VAL	0	0.152	-0.060	14.233	-0.075	-0.075	0.000	0.000	0.000	0.000
227	A	156	VAL	0	-0.094	0.108	12.890	0.026	0.026	0.000	0.000	0.000	0.000
228	A	157	LEU	0	-0.010	-0.147	13.958	0.039	0.039	0.000	0.000	0.000	0.000
229	A	157	LEU	0	-0.038	0.134	15.788	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	158	ASN	0	0.149	-0.048	13.749	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	158	ASN	0	-0.127	0.037	12.055	0.049	0.049	0.000	0.000	0.000	0.000
232	A	159	ILE	0	0.104	-0.101	15.131	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	159	ILE	0	-0.091	0.120	18.351	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	160	TYR	0	0.057	-0.115	16.336	0.046	0.046	0.000	0.000	0.000	0.000
235	A	160	TYR	0	-0.086	0.090	11.748	0.062	0.062	0.000	0.000	0.000	0.000
236	A	161	VAL	0	0.121	-0.102	17.609	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	161	VAL	0	-0.062	0.138	21.408	0.000	0.000	0.000	0.000	0.000	0.000
238	A	162	ASN	0	0.066	-0.075	20.650	0.017	0.017	0.000	0.000	0.000	0.000
239	A	162	ASN	0	-0.122	0.060	22.053	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	163	GLU	0	0.048	-0.141	16.522	0.000	0.000	0.000	0.000	0.000	0.000
241	A	163	GLU	-1	-0.960	-0.837	15.888	0.110	0.110	0.000	0.000	0.000	0.000
242	A	164	LYS	0	0.147	-0.078	16.090	0.086	0.086	0.000	0.000	0.000	0.000
243	A	164	LYS	1	0.791	1.040	19.715	-0.346	-0.346	0.000	0.000	0.000	0.000
244	A	165	TYR	0	0.078	-0.109	16.675	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	165	TYR	0	-0.074	0.104	15.044	0.034	0.034	0.000	0.000	0.000	0.000
246	A	166	TYR	0	0.024	-0.127	17.385	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	166	TYR	0	-0.139	0.034	20.285	0.002	0.002	0.000	0.000	0.000	0.000
248	A	167	ASP	0	0.055	-0.099	18.968	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	167	ASP	-1	-0.861	-0.805	21.230	0.352	0.352	0.000	0.000	0.000	0.000
250	A	168	GLN	0	0.070	-0.078	17.285	0.028	0.028	0.000	0.000	0.000	0.000
251	A	168	GLN	0	-0.105	0.049	14.916	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	169	PHE	0	0.068	-0.068	18.506	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	169	PHE	0	-0.044	0.107	21.573	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	170	VAL	0	0.067	-0.126	18.346	0.030	0.030	0.000	0.000	0.000	0.000
255	A	170	VAL	0	-0.050	0.132	17.654	0.009	0.009	0.000	0.000	0.000	0.000
256	A	171	ILE	0	0.076	-0.056	19.145	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	171	ILE	0	-0.026	0.108	18.764	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	172	THR	0	0.037	-0.111	19.678	0.028	0.028	0.000	0.000	0.000	0.000
259	A	172	THR	0	-0.044	0.050	22.302	0.005	0.005	0.000	0.000	0.000	0.000
260	A	173	ALA	0	0.171	-0.068	19.740	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	173	ALA	0	-0.134	0.093	19.133	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	174	GLU	0	-0.169	-0.191	21.081	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	174	GLU	-1	-0.761	-0.868	24.951	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:SER)