FMO DATABASE

FMODB ID: ZNLQN

Calculation Name: 1QQH-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QQH

Chain ID: A

ChEMBL ID:

UniProt ID: P06790

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1328551.900549
FMO2-HF: Nuclear repulsion	1268509.324853
FMO2-HF: Total energy	-60042.575696
FMO2-MP2: Total energy	-60209.901153

3D Structure Molmil

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:66:LYS)

Summations of interaction energy for fragment #1(A:66:LYS)

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.
1.074	4.598	0.074	-1.386	-2.214	0.012

Interaction energy analysis for fragmet #1(A:66:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.161 / q_NPA : 0.045

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	67	SER	0	0.017	0.102	4.418	0.230	0.499	0.000	-0.133	-0.136	0.000
5	A	68	LYS	0	0.074	-0.089	3.003	-1.500	1.065	0.059	-1.174	-1.451	0.012
6	A	68	LYS	1	0.773	1.010	3.818	1.251	1.316	0.003	0.014	-0.082	0.000
7	A	69	ALA	0	0.076	-0.100	3.307	1.330	1.657	0.003	-0.046	-0.284	0.000
8	A	69	ALA	0	-0.083	0.099	3.443	-0.297	-0.148	0.011	-0.037	-0.124	0.000
9	A	70	HIS	0	0.131	-0.083	5.066	0.795	0.944	-0.002	-0.010	-0.137	0.000
10	A	70	HIS	0	-0.080	0.096	6.941	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	71	LYS	0	0.056	-0.094	7.110	0.536	0.536	0.000	0.000	0.000	0.000
12	A	71	LYS	1	0.773	1.022	7.668	1.252	1.252	0.000	0.000	0.000	0.000
13	A	72	ALA	0	0.187	-0.073	8.110	0.385	0.385	0.000	0.000	0.000	0.000
14	A	72	ALA	0	-0.100	0.099	8.744	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	73	ILE	0	-0.017	-0.116	9.834	0.277	0.277	0.000	0.000	0.000	0.000
16	A	73	ILE	0	-0.078	0.087	9.219	0.018	0.018	0.000	0.000	0.000	0.000
17	A	74	GLU	0	0.153	-0.066	11.654	0.208	0.208	0.000	0.000	0.000	0.000
18	A	74	GLU	-1	-0.912	-0.813	12.444	-0.986	-0.986	0.000	0.000	0.000	0.000
19	A	75	LEU	0	0.107	-0.099	12.916	0.148	0.148	0.000	0.000	0.000	0.000
20	A	75	LEU	0	-0.098	0.115	13.151	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	76	GLN	0	0.113	-0.082	14.080	0.115	0.115	0.000	0.000	0.000	0.000
22	A	76	GLN	0	-0.109	0.086	14.257	0.058	0.058	0.000	0.000	0.000	0.000
23	A	77	MET	0	0.108	-0.105	15.927	0.087	0.087	0.000	0.000	0.000	0.000
24	A	77	MET	0	-0.104	0.096	15.821	0.014	0.014	0.000	0.000	0.000	0.000
25	A	78	ALA	0	0.123	-0.079	17.491	0.075	0.075	0.000	0.000	0.000	0.000
26	A	78	ALA	0	-0.062	0.107	18.059	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	79	LEU	0	0.056	-0.127	18.621	0.061	0.061	0.000	0.000	0.000	0.000
28	A	79	LEU	0	-0.096	0.113	17.386	0.003	0.003	0.000	0.000	0.000	0.000
29	A	80	GLN	0	0.085	-0.082	20.124	0.048	0.048	0.000	0.000	0.000	0.000
30	A	80	GLN	0	-0.119	0.077	18.710	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	81	GLY	0	0.007	-0.104	21.993	0.037	0.037	0.000	0.000	0.000	0.000
32	A	82	LEU	0	0.121	-0.017	23.131	0.039	0.039	0.000	0.000	0.000	0.000
33	A	82	LEU	0	-0.086	0.130	23.081	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	83	ALA	0	0.106	-0.087	24.281	0.031	0.031	0.000	0.000	0.000	0.000
35	A	83	ALA	0	-0.087	0.108	24.447	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	84	GLN	0	-0.015	-0.144	26.061	0.023	0.023	0.000	0.000	0.000	0.000
37	A	84	GLN	0	-0.077	0.095	26.573	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	85	SER	0	0.004	-0.077	27.866	0.021	0.021	0.000	0.000	0.000	0.000
39	A	85	SER	0	-0.015	0.054	27.705	0.002	0.002	0.000	0.000	0.000	0.000
40	A	86	ALA	0	0.063	-0.106	29.550	0.003	0.003	0.000	0.000	0.000	0.000
41	A	86	ALA	0	-0.032	0.133	33.163	0.002	0.002	0.000	0.000	0.000	0.000
42	A	87	TYR	0	0.044	-0.114	29.957	0.016	0.016	0.000	0.000	0.000	0.000
43	A	87	TYR	0	-0.095	0.074	28.953	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	88	LYS	0	0.070	-0.089	28.602	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	88	LYS	1	0.759	1.024	29.049	0.191	0.191	0.000	0.000	0.000	0.000
46	A	89	THR	0	0.035	-0.076	29.617	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	89	THR	0	-0.073	0.043	34.139	0.001	0.001	0.000	0.000	0.000	0.000
48	A	90	GLU	0	0.037	-0.095	31.314	0.013	0.013	0.000	0.000	0.000	0.000
49	A	90	GLU	-1	-0.779	-0.734	30.277	-0.193	-0.193	0.000	0.000	0.000	0.000
50	A	91	ASP	0	0.065	-0.105	30.286	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	91	ASP	-1	-0.989	-0.841	30.800	-0.157	-0.157	0.000	0.000	0.000	0.000
52	A	92	TRP	0	0.012	-0.121	26.013	0.000	0.000	0.000	0.000	0.000	0.000
53	A	92	TRP	0	-0.095	0.091	24.676	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	93	THR	0	0.055	-0.078	25.340	0.001	0.001	0.000	0.000	0.000	0.000
55	A	93	THR	0	-0.085	0.025	24.993	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	94	LEU	0	0.144	-0.075	21.657	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	94	LEU	0	-0.068	0.089	20.810	0.002	0.002	0.000	0.000	0.000	0.000
58	A	95	GLN	0	0.115	-0.094	20.140	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	95	GLN	0	-0.113	0.094	21.629	0.013	0.013	0.000	0.000	0.000	0.000
60	A	96	ASP	0	0.067	-0.101	20.305	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.860	-0.778	23.749	-0.249	-0.249	0.000	0.000	0.000	0.000
62	A	97	THR	0	-0.004	-0.080	19.693	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	97	THR	0	-0.065	0.069	19.543	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	98	CYS	0	0.097	-0.083	16.317	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	98	CYS	0	-0.189	0.074	16.173	0.001	0.001	0.000	0.000	0.000	0.000
66	A	99	GLU	0	0.178	-0.118	12.041	0.049	0.049	0.000	0.000	0.000	0.000
67	A	99	GLU	-1	-0.898	-0.828	9.310	-1.626	-1.626	0.000	0.000	0.000	0.000
68	A	100	GLU	0	0.086	-0.051	13.454	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	100	GLU	-1	-0.953	-0.835	11.668	-0.800	-0.800	0.000	0.000	0.000	0.000
70	A	101	LEU	0	0.160	-0.126	14.673	0.009	0.009	0.000	0.000	0.000	0.000
71	A	101	LEU	0	-0.102	0.131	18.628	0.004	0.004	0.000	0.000	0.000	0.000
72	A	102	TRP	0	0.110	-0.070	15.609	0.060	0.060	0.000	0.000	0.000	0.000
73	A	102	TRP	0	-0.103	0.102	13.329	0.001	0.001	0.000	0.000	0.000	0.000
74	A	103	ASN	0	0.005	-0.094	13.432	0.023	0.023	0.000	0.000	0.000	0.000
75	A	103	ASN	0	-0.173	0.004	11.121	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	104	THR	0	0.032	-0.087	14.790	0.009	0.009	0.000	0.000	0.000	0.000
77	A	104	THR	0	-0.059	0.059	17.236	0.022	0.022	0.000	0.000	0.000	0.000
78	A	105	GLU	0	0.045	-0.103	18.105	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.868	-0.779	19.671	-0.333	-0.333	0.000	0.000	0.000	0.000
80	A	106	PRO	0	0.007	-0.129	20.947	0.022	0.022	0.000	0.000	0.000	0.000
81	A	107	THR	0	0.088	0.037	17.836	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	107	THR	0	-0.116	0.054	16.559	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	108	HIS	0	0.003	-0.053	17.526	0.029	0.029	0.000	0.000	0.000	0.000
84	A	108	HIS	1	0.780	0.979	15.054	0.587	0.587	0.000	0.000	0.000	0.000
85	A	109	CYS	0	0.160	-0.103	18.804	0.009	0.009	0.000	0.000	0.000	0.000
86	A	109	CYS	0	-0.112	0.100	21.947	0.015	0.015	0.000	0.000	0.000	0.000
87	A	110	PHE	0	0.068	-0.074	20.487	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	110	PHE	0	-0.072	0.093	18.959	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	111	LYS	0	0.070	-0.113	22.563	0.018	0.018	0.000	0.000	0.000	0.000
90	A	111	LYS	1	0.724	1.018	19.100	0.412	0.412	0.000	0.000	0.000	0.000
91	A	112	LYS	0	0.079	-0.119	24.647	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.748	1.024	26.143	0.226	0.226	0.000	0.000	0.000	0.000
93	A	113	GLY	0	0.015	-0.092	27.371	0.008	0.008	0.000	0.000	0.000	0.000
94	A	114	GLY	0	0.018	0.010	28.213	0.002	0.002	0.000	0.000	0.000	0.000
95	A	115	GLN	0	0.115	0.007	28.958	0.007	0.007	0.000	0.000	0.000	0.000
96	A	115	GLN	0	-0.112	0.094	32.544	0.007	0.007	0.000	0.000	0.000	0.000
97	A	116	THR	0	0.050	-0.077	31.038	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	116	THR	0	-0.062	0.042	31.880	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	117	VAL	0	0.061	-0.088	31.592	0.009	0.009	0.000	0.000	0.000	0.000
100	A	117	VAL	0	-0.080	0.115	31.836	0.000	0.000	0.000	0.000	0.000	0.000
101	A	118	GLN	0	0.083	-0.116	32.412	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	118	GLN	0	-0.063	0.112	34.932	0.004	0.004	0.000	0.000	0.000	0.000
103	A	119	VAL	0	0.107	-0.070	34.171	0.002	0.002	0.000	0.000	0.000	0.000
104	A	119	VAL	0	-0.088	0.099	33.111	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	120	TYR	0	0.053	-0.104	35.231	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	TYR	0	-0.130	0.078	38.871	0.002	0.002	0.000	0.000	0.000	0.000
107	A	121	PHE	0	0.164	-0.066	36.097	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	121	PHE	0	-0.080	0.111	31.932	0.000	0.000	0.000	0.000	0.000	0.000
109	A	122	ASP	0	0.033	-0.101	37.357	0.003	0.003	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.858	-0.811	38.996	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.021	-0.094	40.603	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	124	ASN	0	0.009	-0.023	41.508	0.003	0.003	0.000	0.000	0.000	0.000
113	A	124	ASN	0	-0.142	0.052	40.379	0.000	0.000	0.000	0.000	0.000	0.000
114	A	125	LYS	0	0.157	-0.061	40.196	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.744	1.011	41.822	0.055	0.055	0.000	0.000	0.000	0.000
116	A	126	ASP	0	0.085	-0.088	38.817	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.945	-0.848	39.050	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	127	ASN	0	0.085	-0.055	35.049	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	127	ASN	0	-0.112	0.050	34.224	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	CYS	0	0.110	-0.130	35.043	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	128	CYS	0	-0.158	0.096	34.551	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	MET	0	0.065	-0.117	31.160	0.000	0.000	0.000	0.000	0.000	0.000
123	A	129	MET	0	-0.085	0.128	27.163	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	THR	0	0.025	-0.091	30.007	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	THR	0	-0.068	0.057	29.490	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	TYR	0	0.008	-0.104	27.695	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	TYR	0	-0.095	0.055	26.780	0.001	0.001	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.117	-0.093	26.884	0.014	0.014	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.104	0.099	25.959	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.105	-0.097	27.534	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.073	0.101	31.382	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.027	-0.133	27.645	0.011	0.011	0.000	0.000	0.000	0.000
133	A	134	TRP	0	-0.092	0.100	23.118	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	ASP	0	0.166	-0.067	28.935	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.904	-0.787	32.008	-0.141	-0.141	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.037	-0.069	29.964	0.010	0.010	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.032	0.059	30.049	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.045	-0.113	26.886	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	137	VAL	0	-0.081	0.101	25.711	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	138	TYR	0	0.085	-0.067	25.838	0.017	0.017	0.000	0.000	0.000	0.000
141	A	138	TYR	0	-0.215	-0.001	25.243	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	139	TYR	0	0.156	-0.066	24.424	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	139	TYR	0	-0.085	0.052	25.625	0.002	0.002	0.000	0.000	0.000	0.000
144	A	140	MET	0	0.153	-0.080	24.399	0.021	0.021	0.000	0.000	0.000	0.000
145	A	140	MET	0	-0.170	0.075	22.947	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	141	THR	0	0.023	-0.085	25.689	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	141	THR	0	-0.019	0.045	29.642	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	142	ASP	0	0.179	-0.026	26.564	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	142	ASP	-1	-1.035	-0.861	27.549	-0.218	-0.218	0.000	0.000	0.000	0.000
150	A	143	ALA	0	0.013	-0.152	27.016	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	143	ALA	0	-0.104	0.096	30.817	0.004	0.004	0.000	0.000	0.000	0.000
152	A	144	GLY	0	-0.091	-0.144	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	145	THR	0	-0.019	-0.024	26.640	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	145	THR	0	0.008	0.093	30.576	0.004	0.004	0.000	0.000	0.000	0.000
155	A	146	TRP	0	0.007	-0.063	27.494	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	146	TRP	0	-0.107	0.056	21.233	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	147	ASP	0	0.145	-0.102	28.177	0.010	0.010	0.000	0.000	0.000	0.000
158	A	147	ASP	-1	-0.895	-0.771	30.258	-0.194	-0.194	0.000	0.000	0.000	0.000
159	A	148	LYS	0	0.120	-0.098	29.023	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	148	LYS	1	0.663	0.976	30.844	0.168	0.168	0.000	0.000	0.000	0.000
161	A	149	THR	0	0.033	-0.052	30.646	0.012	0.012	0.000	0.000	0.000	0.000
162	A	149	THR	0	-0.074	0.048	30.356	0.003	0.003	0.000	0.000	0.000	0.000
163	A	150	ALA	0	0.163	-0.060	31.309	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	150	ALA	0	-0.069	0.105	34.648	0.002	0.002	0.000	0.000	0.000	0.000
165	A	151	THR	0	0.011	-0.119	30.902	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	151	THR	0	-0.089	0.057	29.605	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	152	CYS	0	-0.032	-0.146	31.747	0.007	0.007	0.000	0.000	0.000	0.000
168	A	152	CYS	0	-0.120	0.118	34.326	0.000	0.000	0.000	0.000	0.000	0.000
169	A	153	VAL	0	0.103	-0.096	33.246	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	153	VAL	0	-0.078	0.104	33.264	0.000	0.000	0.000	0.000	0.000	0.000
171	A	154	SER	0	0.073	-0.044	35.087	0.007	0.007	0.000	0.000	0.000	0.000
172	A	154	SER	0	-0.024	0.050	35.201	0.001	0.001	0.000	0.000	0.000	0.000
173	A	155	HIS	0	0.151	-0.091	36.004	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	155	HIS	0	-0.105	0.111	39.308	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	156	ARG	0	0.098	-0.073	35.458	0.003	0.003	0.000	0.000	0.000	0.000
176	A	156	ARG	1	0.735	0.967	31.612	0.119	0.119	0.000	0.000	0.000	0.000
177	A	157	GLY	0	0.004	-0.109	31.744	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	158	LEU	0	0.072	-0.018	29.800	0.009	0.009	0.000	0.000	0.000	0.000
179	A	158	LEU	0	-0.061	0.105	28.125	0.000	0.000	0.000	0.000	0.000	0.000
180	A	159	TYR	0	0.077	-0.072	29.527	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	159	TYR	0	-0.105	0.081	31.494	0.003	0.003	0.000	0.000	0.000	0.000
182	A	160	TYR	0	0.083	-0.040	29.855	0.008	0.008	0.000	0.000	0.000	0.000
183	A	160	TYR	0	-0.062	0.088	24.809	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	161	VAL	0	0.120	-0.119	30.994	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	161	VAL	0	-0.099	0.120	34.536	0.001	0.001	0.000	0.000	0.000	0.000
186	A	162	LYS	0	0.155	-0.090	29.596	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	162	LYS	1	0.759	1.012	25.811	0.234	0.234	0.000	0.000	0.000	0.000
188	A	163	GLU	0	0.080	-0.106	30.977	0.006	0.006	0.000	0.000	0.000	0.000
189	A	163	GLU	-1	-0.910	-0.779	29.674	-0.208	-0.208	0.000	0.000	0.000	0.000
190	A	164	GLY	0	-0.029	-0.136	33.358	0.006	0.006	0.000	0.000	0.000	0.000
191	A	165	TYR	0	0.047	-0.015	33.737	0.010	0.010	0.000	0.000	0.000	0.000
192	A	165	TYR	0	-0.092	0.105	32.804	0.004	0.004	0.000	0.000	0.000	0.000
193	A	166	ASN	0	0.126	-0.066	32.465	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	166	ASN	0	-0.094	0.068	34.022	0.000	0.000	0.000	0.000	0.000	0.000
195	A	167	THR	0	0.011	-0.103	28.868	0.009	0.009	0.000	0.000	0.000	0.000
196	A	167	THR	0	-0.046	0.091	26.894	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	168	PHE	0	0.116	-0.076	28.838	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	168	PHE	0	-0.107	0.088	29.102	0.004	0.004	0.000	0.000	0.000	0.000
199	A	169	TYR	0	0.065	-0.070	24.983	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	169	TYR	0	-0.066	0.076	23.999	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	170	ILE	0	0.026	-0.139	24.619	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	170	ILE	0	-0.022	0.098	25.345	0.001	0.001	0.000	0.000	0.000	0.000
203	A	171	GLU	0	0.067	-0.074	27.097	0.004	0.004	0.000	0.000	0.000	0.000
204	A	171	GLU	-1	-0.891	-0.771	28.468	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	172	PHE	0	0.108	-0.110	29.506	0.000	0.000	0.000	0.000	0.000	0.000
206	A	172	PHE	0	-0.031	0.136	30.471	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	173	LYS	0	0.183	-0.052	31.963	0.006	0.006	0.000	0.000	0.000	0.000
208	A	173	LYS	1	0.739	0.991	32.978	0.067	0.067	0.000	0.000	0.000	0.000
209	A	174	SER	0	0.033	-0.080	28.619	0.009	0.009	0.000	0.000	0.000	0.000
210	A	174	SER	0	-0.082	0.038	27.921	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	175	GLU	0	0.065	-0.133	28.644	0.006	0.006	0.000	0.000	0.000	0.000
212	A	175	GLU	-1	-0.863	-0.704	26.862	-0.123	-0.123	0.000	0.000	0.000	0.000
213	A	176	CYS	0	0.173	-0.102	29.597	0.004	0.004	0.000	0.000	0.000	0.000
214	A	176	CYS	0	-0.137	0.104	34.240	0.001	0.001	0.000	0.000	0.000	0.000
215	A	177	GLU	0	-0.008	-0.103	31.546	0.007	0.007	0.000	0.000	0.000	0.000
216	A	177	GLU	-1	-0.931	-0.813	30.662	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	178	LYS	0	-0.017	-0.129	28.555	0.009	0.009	0.000	0.000	0.000	0.000
218	A	178	LYS	1	0.779	0.987	24.397	0.118	0.118	0.000	0.000	0.000	0.000
219	A	179	TYR	0	-0.011	-0.098	29.750	0.008	0.008	0.000	0.000	0.000	0.000
220	A	179	TYR	0	-0.127	0.055	26.972	0.001	0.001	0.000	0.000	0.000	0.000
221	A	180	GLY	0	0.117	-0.064	32.623	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	181	ASN	0	0.094	0.028	36.216	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	181	ASN	0	-0.122	0.042	37.430	0.002	0.002	0.000	0.000	0.000	0.000
224	A	182	THR	0	-0.034	-0.098	38.132	0.002	0.002	0.000	0.000	0.000	0.000
225	A	182	THR	0	-0.090	0.028	40.929	0.001	0.001	0.000	0.000	0.000	0.000
226	A	183	GLY	0	-0.010	-0.098	37.533	0.000	0.000	0.000	0.000	0.000	0.000
227	A	184	THR	0	0.037	0.008	38.620	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	184	THR	0	-0.047	0.060	41.595	0.001	0.001	0.000	0.000	0.000	0.000
229	A	185	TRP	0	0.030	-0.079	37.221	0.003	0.003	0.000	0.000	0.000	0.000
230	A	185	TRP	0	-0.065	0.077	36.437	0.000	0.000	0.000	0.000	0.000	0.000
231	A	186	GLU	0	0.121	-0.110	38.726	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	186	GLU	-1	-0.920	-0.775	40.635	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	187	VAL	0	0.090	-0.101	37.389	0.000	0.000	0.000	0.000	0.000	0.000
234	A	187	VAL	0	-0.093	0.119	35.794	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	188	HIS	0	0.130	-0.092	37.499	0.003	0.003	0.000	0.000	0.000	0.000
236	A	188	HIS	0	-0.126	0.064	38.605	0.000	0.000	0.000	0.000	0.000	0.000
237	A	189	PHE	0	0.098	-0.092	36.946	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	189	PHE	0	-0.105	0.104	34.565	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	190	GLY	0	0.003	-0.109	37.775	0.002	0.002	0.000	0.000	0.000	0.000
240	A	191	ASN	0	0.098	0.056	39.439	0.003	0.003	0.000	0.000	0.000	0.000
241	A	191	ASN	0	-0.150	0.035	43.699	0.002	0.002	0.000	0.000	0.000	0.000
242	A	192	ASN	0	0.070	-0.087	41.794	0.005	0.005	0.000	0.000	0.000	0.000
243	A	192	ASN	0	-0.081	0.050	41.904	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	193	VAL	0	0.114	-0.094	41.382	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	193	VAL	0	-0.064	0.117	42.682	0.001	0.001	0.000	0.000	0.000	0.000
246	A	194	ILE	0	0.045	-0.103	40.078	0.003	0.003	0.000	0.000	0.000	0.000
247	A	194	ILE	0	-0.172	0.093	37.989	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	195	ASP	0	0.208	-0.036	40.548	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	195	ASP	-1	-0.993	-0.867	43.632	-0.061	-0.061	0.000	0.000	0.000	0.000
250	A	196	CYS	0	0.052	-0.080	42.631	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	196	CYS	0	-0.188	0.043	43.871	0.000	0.000	0.000	0.000	0.000	0.000
252	A	197	ASN	0	0.071	-0.066	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	197	ASN	0	-0.147	0.018	43.601	0.003	0.003	0.000	0.000	0.000	0.000
254	A	198	ASP	0	0.121	-0.060	42.600	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	198	ASP	-1	-0.989	-0.895	43.715	-0.074	-0.074	0.000	0.000	0.000	0.000
256	A	199	SER	0	0.038	-0.119	38.785	0.000	0.000	0.000	0.000	0.000	0.000
257	A	199	SER	0	-0.010	0.052	37.894	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	200	MET	0	0.042	-0.056	38.661	0.002	0.002	0.000	0.000	0.000	0.000
259	A	200	MET	0	-0.099	0.083	38.935	0.002	0.002	0.000	0.000	0.000	0.000
260	A	201	CYS	0	0.008	-0.155	36.119	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	201	CYS	0	-0.037	0.111	36.187	0.000	0.000	0.000	0.000	0.000	0.000
262	A	202	SER	0	0.063	-0.056	35.496	0.009	0.009	0.000	0.000	0.000	0.000
263	A	202	SER	0	-0.082	0.035	34.796	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	203	THR	0	0.032	-0.095	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	203	THR	0	-0.055	0.058	39.644	0.001	0.001	0.000	0.000	0.000	0.000
266	A	204	SER	0	-0.014	-0.093	34.590	0.006	0.006	0.000	0.000	0.000	0.000
267	A	204	SER	0	-0.056	0.035	33.968	0.000	0.000	0.000	0.000	0.000	0.000
268	A	205	ASP	0	0.072	-0.040	35.830	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	205	ASP	-1	-0.875	-0.794	37.868	-0.125	-0.125	0.000	0.000	0.000	0.000
270	A	206	ASP	0	0.112	-0.105	34.427	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	206	ASP	-1	-0.951	-0.819	33.856	-0.164	-0.164	0.000	0.000	0.000	0.000
272	A	207	THR	0	0.003	-0.112	35.384	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	207	THR	0	-0.073	0.047	38.414	0.003	0.003	0.000	0.000	0.000	0.000
274	A	208	VAL	0	0.082	-0.096	34.648	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	208	VAL	0	-0.094	0.097	33.763	0.000	0.000	0.000	0.000	0.000	0.000
276	A	209	SER	0	-0.078	-0.141	34.492	0.015	0.015	0.000	0.000	0.000	0.000
277	A	209	SER	0	0.036	0.040	33.821	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:LYS)