FMO DATABASE

FMODB ID: QK8GY

Calculation Name: 2UWI-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2UWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UYL3

Base Structure: X-ray

Registration Date: 2025-07-11

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-889249.351064
FMO2-HF: Nuclear repulsion	834897.296084
FMO2-HF: Total energy	-54352.05498
FMO2-MP2: Total energy	-54492.466934

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:22:CYS)

Summations of interaction energy for fragment #1(A:22:CYS)

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.
0.231	2.515	0.078	-0.609	-1.749	-0.001

Interaction energy analysis for fragmet #1(A:22:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.163 / q_NPA : 0.010

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	23	GLU	-1	-0.989	-0.820	4.327	-0.072	0.319	0.001	-0.158	-0.235	0.000
5	A	24	GLN	0	0.089	-0.111	3.841	-1.810	-0.684	-0.010	-0.633	-0.483	0.001
6	A	24	GLN	0	-0.051	0.107	4.409	0.443	0.508	-0.001	-0.009	-0.054	0.000
7	A	25	GLY	0	-0.023	-0.120	6.673	0.546	0.546	0.000	0.000	0.000	0.000
8	A	26	VAL	0	0.050	-0.014	6.648	0.364	0.364	0.000	0.000	0.000	0.000
9	A	26	VAL	0	-0.074	0.134	6.400	0.019	0.019	0.000	0.000	0.000	0.000
10	A	27	SER	0	0.018	-0.104	4.438	0.780	0.863	-0.002	-0.006	-0.075	0.000
11	A	27	SER	0	-0.023	0.075	3.639	-0.200	-0.158	0.008	0.199	-0.248	-0.001
12	A	28	TYR	0	0.038	-0.089	3.766	-2.357	-2.372	0.053	0.066	-0.104	-0.001
13	A	28	TYR	0	-0.038	0.094	5.750	0.322	0.380	-0.001	-0.009	-0.047	0.000
14	A	29	TYR	0	0.154	-0.089	4.140	-0.009	0.305	0.030	-0.052	-0.291	0.000
15	A	29	TYR	0	-0.050	0.122	4.217	-0.143	0.020	0.001	-0.055	-0.108	0.000
16	A	30	ASN	0	0.054	-0.085	4.947	0.212	0.282	-0.001	-0.019	-0.050	0.000
17	A	30	ASN	0	-0.078	0.052	8.571	0.089	0.089	0.000	0.000	0.000	0.000
18	A	31	SER	0	0.047	-0.088	8.445	0.211	0.211	0.000	0.000	0.000	0.000
19	A	31	SER	0	-0.029	0.056	10.684	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	32	GLN	0	0.077	-0.078	10.755	0.129	0.129	0.000	0.000	0.000	0.000
21	A	32	GLN	0	-0.078	0.084	13.653	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	33	GLU	0	0.007	-0.099	11.547	0.102	0.102	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.870	-0.807	10.824	-0.249	-0.249	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.008	-0.094	9.468	0.061	0.061	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.069	0.101	10.647	0.021	0.021	0.000	0.000	0.000	0.000
26	A	35	LYS	0	0.094	-0.094	7.089	0.337	0.337	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.854	1.026	8.237	0.134	0.134	0.000	0.000	0.000	0.000
28	A	36	CYS	0	0.066	-0.108	3.837	-0.629	-0.675	0.002	0.080	-0.036	0.000
29	A	37	CYS	0	0.074	-0.104	4.797	0.635	0.668	-0.002	-0.013	-0.018	0.000
30	A	37	CYS	0	-0.241	0.150	7.851	0.054	0.054	0.000	0.000	0.000	0.000
31	A	38	LYS	0	0.139	-0.099	6.225	-0.851	-0.851	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.840	1.062	9.088	0.275	0.275	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.050	-0.075	8.311	0.064	0.064	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.092	0.083	7.027	0.043	0.043	0.000	0.000	0.000	0.000
35	A	40	CYS	0	0.109	-0.129	9.416	0.127	0.127	0.000	0.000	0.000	0.000
36	A	40	CYS	0	-0.255	0.224	14.154	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	41	LYS	0	0.077	-0.069	13.157	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.882	1.074	14.707	0.363	0.363	0.000	0.000	0.000	0.000
39	A	42	PRO	0	-0.012	-0.091	14.921	0.034	0.034	0.000	0.000	0.000	0.000
40	A	43	GLY	0	0.039	0.009	17.767	0.039	0.039	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.041	0.026	18.334	0.047	0.047	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.100	0.002	17.004	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	45	TYR	0	0.107	-0.081	16.966	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.070	0.056	18.648	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.095	-0.076	15.283	0.037	0.037	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.101	0.047	14.283	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	47	ASP	0	0.077	-0.083	16.220	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.950	-0.824	19.571	-0.273	-0.273	0.000	0.000	0.000	0.000
49	A	48	HIS	0	0.012	-0.138	17.431	0.013	0.013	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.055	0.112	18.098	0.006	0.006	0.000	0.000	0.000	0.000
51	A	49	ARG	0	0.082	-0.053	13.908	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	49	ARG	1	0.892	1.034	13.768	0.560	0.560	0.000	0.000	0.000	0.000
53	A	50	CYS	0	0.039	-0.051	11.701	0.063	0.063	0.000	0.000	0.000	0.000
54	A	51	ASP	0	0.099	-0.082	13.138	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	51	ASP	-1	-0.871	-0.803	16.478	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	52	LYS	0	0.088	-0.113	14.139	0.009	0.009	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.740	1.004	15.042	0.144	0.144	0.000	0.000	0.000	0.000
58	A	53	TYR	0	0.057	-0.085	15.789	0.054	0.054	0.000	0.000	0.000	0.000
59	A	53	TYR	0	-0.087	0.083	18.890	0.010	0.010	0.000	0.000	0.000	0.000
60	A	54	SER	0	-0.024	-0.090	15.784	0.053	0.053	0.000	0.000	0.000	0.000
61	A	54	SER	0	-0.033	0.065	16.659	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	55	ASP	0	0.152	-0.070	12.045	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	55	ASP	-1	-0.916	-0.812	10.174	-0.487	-0.487	0.000	0.000	0.000	0.000
64	A	56	THR	0	-0.021	-0.090	11.500	0.069	0.069	0.000	0.000	0.000	0.000
65	A	56	THR	0	-0.053	0.016	10.358	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	57	ILE	0	0.060	-0.095	13.114	0.027	0.027	0.000	0.000	0.000	0.000
67	A	57	ILE	0	-0.069	0.128	16.975	0.007	0.007	0.000	0.000	0.000	0.000
68	A	58	CYS	0	0.054	-0.125	16.286	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	59	GLY	0	0.071	-0.057	17.144	0.046	0.046	0.000	0.000	0.000	0.000
70	A	60	HIS	0	0.095	0.002	20.385	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	60	HIS	0	-0.095	0.078	22.365	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	61	CYS	0	0.096	-0.122	22.729	0.005	0.005	0.000	0.000	0.000	0.000
73	A	61	CYS	0	-0.261	0.222	21.669	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	62	PRO	0	0.000	-0.077	23.744	0.020	0.020	0.000	0.000	0.000	0.000
75	A	63	SER	0	0.107	0.025	27.330	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	63	SER	0	-0.030	0.057	31.571	0.005	0.005	0.000	0.000	0.000	0.000
77	A	64	ASP	0	0.008	-0.088	30.067	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	64	ASP	-1	-0.951	-0.820	31.694	-0.164	-0.164	0.000	0.000	0.000	0.000
79	A	65	THR	0	0.002	-0.105	26.249	0.003	0.003	0.000	0.000	0.000	0.000
80	A	65	THR	0	-0.063	0.039	25.463	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	66	PHE	0	0.124	-0.078	23.541	0.010	0.010	0.000	0.000	0.000	0.000
82	A	66	PHE	0	-0.108	0.078	22.383	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	67	THR	0	0.030	-0.098	18.904	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	67	THR	0	-0.065	0.062	17.925	0.003	0.003	0.000	0.000	0.000	0.000
85	A	68	SER	0	0.099	-0.054	19.427	0.013	0.013	0.000	0.000	0.000	0.000
86	A	68	SER	0	-0.043	0.071	19.983	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	69	ILE	0	-0.014	-0.106	15.327	0.043	0.043	0.000	0.000	0.000	0.000
88	A	69	ILE	0	-0.050	0.099	14.105	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	70	TYR	0	0.172	-0.067	11.462	0.096	0.096	0.000	0.000	0.000	0.000
90	A	70	TYR	0	-0.057	0.111	10.602	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	71	ASN	0	-0.038	-0.103	11.995	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	71	ASN	0	-0.092	0.056	14.205	0.034	0.034	0.000	0.000	0.000	0.000
93	A	72	ARG	0	0.112	-0.089	11.968	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	72	ARG	1	0.856	1.039	8.890	1.358	1.358	0.000	0.000	0.000	0.000
95	A	73	SER	0	0.007	-0.108	12.731	0.038	0.038	0.000	0.000	0.000	0.000
96	A	73	SER	0	0.006	0.091	16.883	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	74	PRO	0	-0.016	-0.074	16.471	0.004	0.004	0.000	0.000	0.000	0.000
98	A	75	TRP	0	0.088	0.013	18.936	0.027	0.027	0.000	0.000	0.000	0.000
99	A	75	TRP	0	-0.057	0.100	22.773	0.003	0.003	0.000	0.000	0.000	0.000
100	A	76	CYS	0	0.095	-0.092	20.553	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	77	HIS	0	0.077	-0.099	22.190	0.020	0.020	0.000	0.000	0.000	0.000
102	A	77	HIS	0	-0.091	0.087	19.252	0.021	0.021	0.000	0.000	0.000	0.000
103	A	78	SER	0	0.143	-0.057	24.103	0.005	0.005	0.000	0.000	0.000	0.000
104	A	78	SER	0	-0.035	0.077	28.791	0.001	0.001	0.000	0.000	0.000	0.000
105	A	79	CYS	0	-0.016	-0.116	27.780	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	79	CYS	0	-0.248	0.216	28.591	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	80	ARG	0	0.086	-0.050	29.276	0.009	0.009	0.000	0.000	0.000	0.000
108	A	80	ARG	1	0.734	0.984	29.393	0.212	0.212	0.000	0.000	0.000	0.000
109	A	81	GLY	0	0.029	-0.096	31.923	0.003	0.003	0.000	0.000	0.000	0.000
110	A	82	PRO	0	0.028	-0.015	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	83	CYS	0	0.144	0.035	37.842	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	83	CYS	0	-0.268	0.202	35.782	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	84	GLY	0	0.038	-0.089	38.711	0.001	0.001	0.000	0.000	0.000	0.000
114	A	85	THR	0	0.019	0.031	42.512	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	85	THR	0	-0.021	0.052	46.969	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	86	ASN	0	0.126	-0.012	44.871	0.002	0.002	0.000	0.000	0.000	0.000
117	A	86	ASN	0	-0.117	0.044	43.936	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	87	ARG	0	0.024	-0.137	40.241	0.001	0.001	0.000	0.000	0.000	0.000
119	A	87	ARG	1	0.790	1.019	39.036	0.116	0.116	0.000	0.000	0.000	0.000
120	A	88	VAL	0	0.114	-0.072	39.691	0.004	0.004	0.000	0.000	0.000	0.000
121	A	88	VAL	0	-0.056	0.112	38.748	0.001	0.001	0.000	0.000	0.000	0.000
122	A	89	GLU	0	0.114	-0.096	36.240	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	89	GLU	-1	-0.889	-0.793	34.859	-0.147	-0.147	0.000	0.000	0.000	0.000
124	A	90	VAL	0	0.035	-0.134	34.688	0.004	0.004	0.000	0.000	0.000	0.000
125	A	90	VAL	0	-0.116	0.106	32.963	0.001	0.001	0.000	0.000	0.000	0.000
126	A	91	THR	0	0.020	-0.100	30.340	0.005	0.005	0.000	0.000	0.000	0.000
127	A	91	THR	0	-0.020	0.085	28.223	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	92	PRO	0	0.031	-0.053	30.974	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	93	CYS	0	0.197	0.009	29.307	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	94	THR	0	-0.069	-0.107	27.731	0.015	0.015	0.000	0.000	0.000	0.000
131	A	94	THR	0	-0.034	0.031	26.583	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	95	PRO	0	0.114	-0.040	23.955	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	96	THR	0	0.013	-0.006	21.781	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	96	THR	0	-0.020	0.087	21.105	0.003	0.003	0.000	0.000	0.000	0.000
135	A	97	THR	0	-0.020	-0.097	22.623	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	97	THR	0	-0.030	0.096	24.824	0.003	0.003	0.000	0.000	0.000	0.000
137	A	98	ASN	0	0.181	-0.030	25.257	0.013	0.013	0.000	0.000	0.000	0.000
138	A	98	ASN	0	-0.057	0.069	25.758	0.009	0.009	0.000	0.000	0.000	0.000
139	A	99	ARG	0	0.136	-0.058	27.066	0.001	0.001	0.000	0.000	0.000	0.000
140	A	99	ARG	1	0.673	0.975	31.700	0.164	0.164	0.000	0.000	0.000	0.000
141	A	100	ILE	0	-0.010	-0.149	30.721	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	100	ILE	0	-0.111	0.103	27.934	0.001	0.001	0.000	0.000	0.000	0.000
143	A	101	CYS	0	0.133	-0.122	31.880	0.008	0.008	0.000	0.000	0.000	0.000
144	A	102	HIS	0	0.052	-0.107	35.480	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	102	HIS	0	-0.090	0.086	32.610	0.002	0.002	0.000	0.000	0.000	0.000
146	A	103	CYS	0	0.181	-0.077	37.265	0.003	0.003	0.000	0.000	0.000	0.000
147	A	103	CYS	0	-0.226	0.169	40.644	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	104	ASP	0	0.083	-0.046	40.849	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	104	ASP	-1	-0.846	-0.803	44.412	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	105	SER	0	0.059	-0.082	43.383	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	105	SER	0	-0.024	0.085	44.437	0.001	0.001	0.000	0.000	0.000	0.000
152	A	106	ASN	0	0.007	-0.095	44.759	0.002	0.002	0.000	0.000	0.000	0.000
153	A	106	ASN	0	-0.117	0.051	48.195	0.003	0.003	0.000	0.000	0.000	0.000
154	A	107	SER	0	-0.010	-0.093	45.029	0.004	0.004	0.000	0.000	0.000	0.000
155	A	107	SER	0	-0.035	0.053	44.226	0.000	0.000	0.000	0.000	0.000	0.000
156	A	108	TYR	0	0.071	-0.098	41.940	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	108	TYR	0	-0.068	0.112	42.232	0.000	0.000	0.000	0.000	0.000	0.000
158	A	109	CYS	0	0.153	-0.137	38.610	0.003	0.003	0.000	0.000	0.000	0.000
159	A	109	CYS	0	-0.305	0.234	36.701	0.000	0.000	0.000	0.000	0.000	0.000
160	A	110	LEU	0	0.065	-0.115	40.105	0.000	0.000	0.000	0.000	0.000	0.000
161	A	110	LEU	0	-0.080	0.105	42.254	0.000	0.000	0.000	0.000	0.000	0.000
162	A	111	LEU	0	0.138	-0.097	37.614	0.001	0.001	0.000	0.000	0.000	0.000
163	A	111	LEU	0	-0.120	0.110	36.147	0.001	0.001	0.000	0.000	0.000	0.000
164	A	112	LYS	0	0.095	-0.105	33.936	0.002	0.002	0.000	0.000	0.000	0.000
165	A	112	LYS	1	0.930	1.085	32.899	0.155	0.155	0.000	0.000	0.000	0.000
166	A	113	ALA	0	0.092	-0.074	31.418	0.001	0.001	0.000	0.000	0.000	0.000
167	A	113	ALA	0	-0.083	0.099	30.647	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	114	SER	0	0.045	-0.108	27.113	0.011	0.011	0.000	0.000	0.000	0.000
169	A	114	SER	0	-0.026	0.098	26.112	0.000	0.000	0.000	0.000	0.000	0.000
170	A	115	ASP	0	0.006	-0.099	26.399	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	115	ASP	-1	-0.822	-0.788	26.120	-0.242	-0.242	0.000	0.000	0.000	0.000
172	A	116	GLY	0	-0.020	-0.109	27.268	0.004	0.004	0.000	0.000	0.000	0.000
173	A	117	ASN	0	0.104	0.030	30.548	0.016	0.016	0.000	0.000	0.000	0.000
174	A	117	ASN	0	-0.080	0.088	31.338	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	118	CYS	0	0.090	-0.149	32.592	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	119	VAL	0	0.046	-0.105	36.061	0.002	0.002	0.000	0.000	0.000	0.000
177	A	119	VAL	0	-0.057	0.121	35.211	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	120	THR	0	-0.035	-0.094	37.643	0.005	0.005	0.000	0.000	0.000	0.000
179	A	120	THR	0	-0.008	0.078	40.868	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	121	CYS	0	0.148	-0.075	40.896	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	122	ALA	0	0.102	-0.115	42.881	0.002	0.002	0.000	0.000	0.000	0.000
182	A	122	ALA	0	-0.056	0.137	45.312	0.000	0.000	0.000	0.000	0.000	0.000
183	A	123	PRO	0	-0.012	-0.093	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	124	LYS	0	0.152	0.007	48.153	0.000	0.000	0.000	0.000	0.000	0.000
185	A	124	LYS	1	0.665	0.989	43.185	0.088	0.088	0.000	0.000	0.000	0.000
186	A	125	THR	0	0.008	-0.112	48.701	0.002	0.002	0.000	0.000	0.000	0.000
187	A	125	THR	0	-0.038	0.091	51.356	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	126	LYS	0	0.104	-0.074	51.916	0.000	0.000	0.000	0.000	0.000	0.000
189	A	126	LYS	1	0.871	1.081	54.787	0.052	0.052	0.000	0.000	0.000	0.000
190	A	127	CYS	0	0.105	-0.125	54.623	0.001	0.001	0.000	0.000	0.000	0.000
191	A	127	CYS	0	-0.200	0.223	54.430	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	128	GLY	0	0.030	-0.069	56.615	0.000	0.000	0.000	0.000	0.000	0.000
193	A	129	ARG	0	0.057	-0.035	60.337	0.000	0.000	0.000	0.000	0.000	0.000
194	A	129	ARG	1	0.945	1.112	63.352	0.041	0.041	0.000	0.000	0.000	0.000
195	A	130	GLY	0	0.054	-0.065	63.095	0.001	0.001	0.000	0.000	0.000	0.000
196	A	131	TYR	0	0.024	-0.008	59.280	0.001	0.001	0.000	0.000	0.000	0.000
197	A	131	TYR	0	-0.085	0.095	58.238	0.000	0.000	0.000	0.000	0.000	0.000
198	A	132	GLY	0	0.034	-0.100	56.741	0.000	0.000	0.000	0.000	0.000	0.000
199	A	133	LYS	0	0.139	-0.006	52.090	0.000	0.000	0.000	0.000	0.000	0.000
200	A	133	LYS	1	0.731	1.018	47.205	0.071	0.071	0.000	0.000	0.000	0.000
201	A	134	LYS	0	0.024	-0.149	51.935	0.002	0.002	0.000	0.000	0.000	0.000
202	A	134	LYS	1	0.866	1.060	51.041	0.050	0.050	0.000	0.000	0.000	0.000
203	A	135	GLY	0	-0.010	-0.093	47.837	0.001	0.001	0.000	0.000	0.000	0.000
204	A	136	GLU	0	0.072	-0.009	44.833	0.003	0.003	0.000	0.000	0.000	0.000
205	A	136	GLU	-1	-0.802	-0.744	43.590	-0.083	-0.083	0.000	0.000	0.000	0.000
206	A	137	ASP	0	0.034	-0.088	44.547	0.002	0.002	0.000	0.000	0.000	0.000
207	A	137	ASP	-1	-0.867	-0.831	44.369	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	138	GLU	0	0.114	-0.118	40.344	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	138	GLU	-1	-1.016	-0.826	37.540	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	139	MET	0	0.065	-0.111	39.325	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	139	MET	0	-0.122	0.102	41.109	0.000	0.000	0.000	0.000	0.000	0.000
212	A	140	GLY	0	-0.038	-0.120	41.134	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	141	ASN	0	0.085	0.013	42.326	0.001	0.001	0.000	0.000	0.000	0.000
214	A	141	ASN	0	-0.023	0.109	45.881	0.000	0.000	0.000	0.000	0.000	0.000
215	A	142	THR	0	0.003	-0.087	46.021	0.000	0.000	0.000	0.000	0.000	0.000
216	A	142	THR	0	0.003	0.053	49.671	0.000	0.000	0.000	0.000	0.000	0.000
217	A	143	ILE	0	0.140	-0.065	48.975	0.000	0.000	0.000	0.000	0.000	0.000
218	A	143	ILE	0	-0.109	0.130	46.815	0.001	0.001	0.000	0.000	0.000	0.000
219	A	144	CYS	0	0.046	-0.138	50.642	0.001	0.001	0.000	0.000	0.000	0.000
220	A	145	LYS	0	0.103	-0.076	54.289	0.000	0.000	0.000	0.000	0.000	0.000
221	A	145	LYS	1	0.850	1.056	54.260	0.045	0.045	0.000	0.000	0.000	0.000
222	A	146	LYS	0	0.130	-0.060	56.595	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	146	LYS	1	0.870	1.079	61.011	0.035	0.035	0.000	0.000	0.000	0.000
224	A	147	CYS	0	0.053	-0.154	60.160	0.000	0.000	0.000	0.000	0.000	0.000
225	A	147	CYS	0	-0.101	0.113	60.199	0.000	0.000	0.000	0.000	0.000	0.000
226	A	148	ARG	0	-0.061	-0.115	61.639	0.001	0.001	0.000	0.000	0.000	0.000
227	A	148	ARG	1	1.011	1.020	59.845	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:CYS)