FMO DATABASE

FMODB ID: 16QGZ

Calculation Name: 3TC2-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TC2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8S380

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	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1953813.089467
FMO2-HF: Nuclear repulsion	1882832.53705
FMO2-HF: Total energy	-70980.552417
FMO2-MP2: Total energy	-71186.672068

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:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
0.876	3.736	-0.041	-1.207	-1.613	0

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

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 : -0.046

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].
3	A	3	SER	0	-0.015	0.071	4.284	0.483	0.900	0.001	-0.174	-0.244
4	A	4	ASP	0	0.053	-0.120	3.782	-1.343	0.711	-0.036	-0.986	-1.033
5	A	4	ASP	-1	-0.974	-0.838	8.298	-1.102	-1.102	0.000	0.000	0.000
6	A	5	ALA	0	0.110	-0.094	7.215	0.168	0.168	0.000	0.000	0.000
7	A	5	ALA	0	-0.092	0.108	8.792	0.014	0.014	0.000	0.000	0.000
8	A	6	THR	0	0.032	-0.109	8.467	-0.022	-0.022	0.000	0.000	0.000
9	A	6	THR	0	-0.053	0.094	9.156	0.017	0.017	0.000	0.000	0.000
10	A	7	PRO	0	-0.015	-0.095	10.598	0.087	0.087	0.000	0.000	0.000
11	A	8	VAL	0	0.096	0.007	13.223	0.005	0.005	0.000	0.000	0.000
12	A	8	VAL	0	-0.102	0.088	12.775	0.005	0.005	0.000	0.000	0.000
13	A	9	LEU	0	0.065	-0.121	14.797	-0.020	-0.020	0.000	0.000	0.000
14	A	9	LEU	0	-0.058	0.138	17.025	-0.002	-0.002	0.000	0.000	0.000
15	A	10	ASP	0	0.104	-0.059	18.387	0.022	0.022	0.000	0.000	0.000
16	A	10	ASP	-1	-0.857	-0.812	21.955	0.047	0.047	0.000	0.000	0.000
17	A	11	VAL	0	0.045	-0.123	21.693	-0.005	-0.005	0.000	0.000	0.000
18	A	11	VAL	0	-0.112	0.070	24.606	0.000	0.000	0.000	0.000	0.000
19	A	12	THR	0	-0.077	-0.104	24.571	-0.003	-0.003	0.000	0.000	0.000
20	A	12	THR	0	-0.117	-0.005	25.117	-0.003	-0.003	0.000	0.000	0.000
21	A	13	GLY	0	0.020	-0.073	21.978	-0.008	-0.008	0.000	0.000	0.000
22	A	14	LYS	0	0.156	0.045	21.659	-0.010	-0.010	0.000	0.000	0.000
23	A	14	LYS	1	0.690	0.974	22.553	-0.040	-0.040	0.000	0.000	0.000
24	A	15	GLU	0	0.074	-0.155	18.320	0.018	0.018	0.000	0.000	0.000
25	A	15	GLU	-1	-0.963	-0.811	16.941	-0.037	-0.037	0.000	0.000	0.000
26	A	16	LEU	0	-0.045	-0.152	17.598	-0.009	-0.009	0.000	0.000	0.000
27	A	16	LEU	0	-0.052	0.103	16.684	0.004	0.004	0.000	0.000	0.000
28	A	17	ASP	0	0.142	-0.075	17.813	-0.005	-0.005	0.000	0.000	0.000
29	A	17	ASP	-1	-0.902	-0.784	21.196	0.033	0.033	0.000	0.000	0.000
30	A	18	PRO	0	-0.027	-0.105	17.540	0.007	0.007	0.000	0.000	0.000
31	A	19	ARG	0	0.017	-0.021	19.862	0.005	0.005	0.000	0.000	0.000
32	A	19	ARG	1	0.741	0.972	19.564	-0.022	-0.022	0.000	0.000	0.000
33	A	20	LEU	0	-0.017	-0.110	22.804	-0.005	-0.005	0.000	0.000	0.000
34	A	20	LEU	0	-0.082	0.102	23.530	0.000	0.000	0.000	0.000	0.000
35	A	21	SER	0	0.086	-0.038	23.437	0.008	0.008	0.000	0.000	0.000
36	A	21	SER	0	-0.039	0.033	26.225	-0.001	-0.001	0.000	0.000	0.000
37	A	22	TYR	0	-0.014	-0.137	23.361	-0.011	-0.011	0.000	0.000	0.000
38	A	22	TYR	0	-0.016	0.138	21.815	0.001	0.001	0.000	0.000	0.000
39	A	23	ARG	0	0.059	-0.095	24.818	0.007	0.007	0.000	0.000	0.000
40	A	23	ARG	1	0.802	1.027	27.783	-0.066	-0.066	0.000	0.000	0.000
41	A	24	ILE	0	0.081	-0.092	23.642	-0.004	-0.004	0.000	0.000	0.000
42	A	24	ILE	0	-0.070	0.125	21.807	0.001	0.001	0.000	0.000	0.000
43	A	25	ILE	0	0.083	-0.088	24.355	-0.001	-0.001	0.000	0.000	0.000
44	A	25	ILE	0	-0.104	0.074	25.761	-0.002	-0.002	0.000	0.000	0.000
45	A	26	SER	0	0.101	-0.068	25.065	0.011	0.011	0.000	0.000	0.000
46	A	26	SER	0	-0.038	0.059	27.715	-0.002	-0.002	0.000	0.000	0.000
47	A	27	THR	0	-0.144	-0.068	26.164	0.006	0.006	0.000	0.000	0.000
48	A	27	THR	0	-0.010	0.041	25.361	-0.003	-0.003	0.000	0.000	0.000
49	A	28	PHE	0	0.055	-0.077	27.962	0.000	0.000	0.000	0.000	0.000
50	A	28	PHE	0	0.010	0.106	27.882	-0.001	-0.001	0.000	0.000	0.000
51	A	29	TRP	0	0.078	-0.089	30.674	0.004	0.004	0.000	0.000	0.000
52	A	29	TRP	0	-0.033	0.114	31.523	0.000	0.000	0.000	0.000	0.000
53	A	30	GLY	0	0.001	-0.119	34.026	0.000	0.000	0.000	0.000	0.000
54	A	31	ALA	0	0.124	-0.004	35.709	0.003	0.003	0.000	0.000	0.000
55	A	31	ALA	0	-0.077	0.104	37.663	-0.001	-0.001	0.000	0.000	0.000
56	A	32	LEU	0	0.019	-0.121	32.903	0.003	0.003	0.000	0.000	0.000
57	A	32	LEU	0	-0.018	0.152	31.831	0.000	0.000	0.000	0.000	0.000
58	A	33	GLY	0	0.041	-0.077	31.090	0.008	0.008	0.000	0.000	0.000
59	A	34	GLY	0	0.007	0.006	31.340	-0.001	-0.001	0.000	0.000	0.000
60	A	35	ASP	0	0.090	-0.020	28.612	0.009	0.009	0.000	0.000	0.000
61	A	35	ASP	-1	-0.856	-0.805	29.089	0.078	0.078	0.000	0.000	0.000
62	A	36	VAL	0	0.098	-0.079	26.305	-0.006	-0.006	0.000	0.000	0.000
63	A	36	VAL	0	-0.073	0.114	24.416	0.001	0.001	0.000	0.000	0.000
64	A	37	TYR	0	-0.035	-0.119	27.787	-0.004	-0.004	0.000	0.000	0.000
65	A	37	TYR	0	-0.090	0.080	31.586	-0.003	-0.003	0.000	0.000	0.000
66	A	38	LEU	0	0.172	-0.078	29.700	0.007	0.007	0.000	0.000	0.000
67	A	38	LEU	0	-0.128	0.112	29.394	-0.001	-0.001	0.000	0.000	0.000
68	A	39	GLY	0	-0.058	-0.136	30.968	-0.007	-0.007	0.000	0.000	0.000
69	A	40	LYS	0	0.083	0.005	33.046	0.004	0.004	0.000	0.000	0.000
70	A	40	LYS	1	0.902	1.065	37.088	-0.056	-0.056	0.000	0.000	0.000
71	A	41	SER	0	-0.003	-0.111	33.629	0.000	0.000	0.000	0.000	0.000
72	A	41	SER	0	0.003	0.093	32.229	0.003	0.003	0.000	0.000	0.000
73	A	42	PRO	0	-0.057	-0.115	34.406	-0.004	-0.004	0.000	0.000	0.000
74	A	43	ASN	0	0.014	0.060	37.219	0.002	0.002	0.000	0.000	0.000
75	A	43	ASN	0	-0.110	0.032	39.888	-0.001	-0.001	0.000	0.000	0.000
76	A	44	SER	0	0.201	-0.013	36.041	0.000	0.000	0.000	0.000	0.000
77	A	44	SER	0	-0.092	0.025	34.394	0.001	0.001	0.000	0.000	0.000
78	A	45	ASP	0	0.054	-0.110	36.691	-0.003	-0.003	0.000	0.000	0.000
79	A	45	ASP	-1	-0.950	-0.832	36.087	0.067	0.067	0.000	0.000	0.000
80	A	46	ALA	0	0.062	-0.091	34.594	-0.003	-0.003	0.000	0.000	0.000
81	A	46	ALA	0	-0.076	0.099	33.902	0.001	0.001	0.000	0.000	0.000
82	A	47	PRO	0	-0.073	-0.126	35.282	-0.002	-0.002	0.000	0.000	0.000
83	A	48	CYS	0	0.002	-0.045	35.087	-0.004	-0.004	0.000	0.000	0.000
84	A	48	CYS	0	-0.147	0.194	34.193	-0.002	-0.002	0.000	0.000	0.000
85	A	49	ALA	0	0.162	-0.076	34.351	0.002	0.002	0.000	0.000	0.000
86	A	49	ALA	0	-0.108	0.099	33.852	0.000	0.000	0.000	0.000	0.000
87	A	50	ASN	0	-0.002	-0.081	30.592	0.001	0.001	0.000	0.000	0.000
88	A	50	ASN	0	0.009	0.106	30.576	-0.004	-0.004	0.000	0.000	0.000
89	A	51	GLY	0	0.051	-0.068	29.441	0.006	0.006	0.000	0.000	0.000
90	A	52	VAL	0	0.112	0.008	26.143	-0.009	-0.009	0.000	0.000	0.000
91	A	52	VAL	0	-0.051	0.135	24.370	0.001	0.001	0.000	0.000	0.000
92	A	53	PHE	0	0.098	-0.077	27.670	0.007	0.007	0.000	0.000	0.000
93	A	53	PHE	0	-0.117	0.063	31.058	-0.002	-0.002	0.000	0.000	0.000
94	A	54	ARG	0	0.132	-0.064	28.646	0.003	0.003	0.000	0.000	0.000
95	A	54	ARG	1	0.784	1.036	27.161	-0.104	-0.104	0.000	0.000	0.000
96	A	55	TYR	0	0.036	-0.139	29.981	-0.001	-0.001	0.000	0.000	0.000
97	A	55	TYR	0	-0.070	0.109	33.028	-0.001	-0.001	0.000	0.000	0.000
98	A	56	ASN	0	0.153	-0.061	32.727	0.005	0.005	0.000	0.000	0.000
99	A	56	ASN	0	-0.138	0.052	35.055	0.004	0.004	0.000	0.000	0.000
100	A	57	SER	0	0.048	-0.086	35.226	0.000	0.000	0.000	0.000	0.000
101	A	57	SER	0	-0.013	0.058	37.287	-0.002	-0.002	0.000	0.000	0.000
102	A	58	ASP	0	-0.023	-0.100	34.782	0.003	0.003	0.000	0.000	0.000
103	A	58	ASP	-1	-0.870	-0.811	33.848	0.056	0.056	0.000	0.000	0.000
104	A	59	VAL	0	0.157	-0.070	35.506	-0.002	-0.002	0.000	0.000	0.000
105	A	59	VAL	0	-0.132	0.111	39.618	0.000	0.000	0.000	0.000	0.000
106	A	60	GLY	0	-0.037	-0.139	38.144	0.000	0.000	0.000	0.000	0.000
107	A	61	PRO	0	-0.049	-0.019	36.619	-0.001	-0.001	0.000	0.000	0.000
108	A	62	SER	0	0.056	0.051	33.444	0.003	0.003	0.000	0.000	0.000
109	A	62	SER	0	0.002	0.059	32.700	-0.002	-0.002	0.000	0.000	0.000
110	A	63	GLY	0	-0.055	-0.112	30.183	-0.001	-0.001	0.000	0.000	0.000
111	A	64	THR	0	0.003	-0.020	29.904	-0.008	-0.008	0.000	0.000	0.000
112	A	64	THR	0	-0.026	0.089	29.311	0.000	0.000	0.000	0.000	0.000
113	A	65	PRO	0	-0.043	-0.107	27.465	0.007	0.007	0.000	0.000	0.000
114	A	66	VAL	0	0.035	-0.011	23.586	-0.006	-0.006	0.000	0.000	0.000
115	A	66	VAL	0	-0.021	0.128	22.046	0.001	0.001	0.000	0.000	0.000
116	A	67	ARG	0	0.076	-0.075	22.172	-0.006	-0.006	0.000	0.000	0.000
117	A	67	ARG	1	0.894	1.069	22.438	-0.081	-0.081	0.000	0.000	0.000
118	A	68	PHE	0	0.047	-0.101	17.653	0.005	0.005	0.000	0.000	0.000
119	A	68	PHE	0	-0.038	0.100	16.680	0.002	0.002	0.000	0.000	0.000
120	A	69	ILE	0	0.099	-0.103	17.841	-0.018	-0.018	0.000	0.000	0.000
121	A	69	ILE	0	-0.101	0.098	18.312	-0.003	-0.003	0.000	0.000	0.000
122	A	70	GLY	0	0.060	-0.075	13.804	0.024	0.024	0.000	0.000	0.000
123	A	71	SER	0	0.035	0.030	12.265	-0.031	-0.031	0.000	0.000	0.000
124	A	71	SER	0	0.003	0.073	11.051	0.007	0.007	0.000	0.000	0.000
125	A	72	SER	0	0.004	-0.086	13.490	-0.013	-0.013	0.000	0.000	0.000
126	A	72	SER	0	-0.050	0.050	14.153	0.003	0.003	0.000	0.000	0.000
127	A	73	SER	0	0.078	-0.060	9.698	-0.038	-0.038	0.000	0.000	0.000
128	A	73	SER	0	-0.041	0.085	8.142	0.001	0.001	0.000	0.000	0.000
129	A	74	HIS	0	0.074	-0.042	9.355	0.028	0.028	0.000	0.000	0.000
130	A	74	HIS	0	-0.124	0.060	8.590	-0.075	-0.075	0.000	0.000	0.000
131	A	75	PHE	0	0.138	-0.054	10.700	-0.020	-0.020	0.000	0.000	0.000
132	A	75	PHE	0	-0.143	0.060	14.360	-0.005	-0.005	0.000	0.000	0.000
133	A	76	GLY	0	0.035	-0.110	12.355	0.005	0.005	0.000	0.000	0.000
134	A	77	GLN	0	-0.003	-0.018	13.257	-0.016	-0.016	0.000	0.000	0.000
135	A	77	GLN	0	-0.046	0.101	16.737	0.010	0.010	0.000	0.000	0.000
136	A	78	GLY	0	0.062	-0.092	15.229	0.011	0.011	0.000	0.000	0.000
137	A	79	ILE	0	0.116	0.040	13.418	-0.003	-0.003	0.000	0.000	0.000
138	A	79	ILE	0	-0.130	0.058	13.487	0.005	0.005	0.000	0.000	0.000
139	A	80	PHE	0	0.068	-0.096	9.774	-0.009	-0.009	0.000	0.000	0.000
140	A	80	PHE	0	-0.099	0.095	9.125	-0.032	-0.032	0.000	0.000	0.000
141	A	81	GLU	0	0.092	-0.128	9.525	0.045	0.045	0.000	0.000	0.000
142	A	81	GLU	-1	-0.905	-0.838	9.236	0.344	0.344	0.000	0.000	0.000
143	A	82	ASP	0	-0.059	-0.107	6.285	-0.217	-0.217	0.000	0.000	0.000
144	A	82	ASP	-1	-0.876	-0.795	5.037	3.054	3.168	-0.001	-0.003	-0.110
145	A	83	GLU	0	0.103	-0.123	6.143	0.356	0.356	0.000	0.000	0.000
146	A	83	GLU	-1	-0.908	-0.795	7.656	0.125	0.125	0.000	0.000	0.000
147	A	84	LEU	0	0.095	-0.126	7.923	-0.032	-0.032	0.000	0.000	0.000
148	A	84	LEU	0	-0.078	0.101	8.037	-0.010	-0.010	0.000	0.000	0.000
149	A	85	LEU	0	0.062	-0.104	10.322	-0.064	-0.064	0.000	0.000	0.000
150	A	85	LEU	0	-0.090	0.099	12.733	-0.016	-0.016	0.000	0.000	0.000
151	A	86	ASN	0	0.098	-0.077	14.012	0.027	0.027	0.000	0.000	0.000
152	A	86	ASN	0	-0.036	0.108	16.658	-0.021	-0.021	0.000	0.000	0.000
153	A	87	ILE	0	0.091	-0.107	17.506	-0.009	-0.009	0.000	0.000	0.000
154	A	87	ILE	0	-0.062	0.121	17.327	0.000	0.000	0.000	0.000	0.000
155	A	88	GLN	0	0.092	-0.116	20.072	-0.001	-0.001	0.000	0.000	0.000
156	A	88	GLN	0	-0.081	0.116	23.138	-0.002	-0.002	0.000	0.000	0.000
157	A	89	PHE	0	0.090	-0.077	23.633	-0.001	-0.001	0.000	0.000	0.000
158	A	89	PHE	0	-0.102	0.068	27.084	0.000	0.000	0.000	0.000	0.000
159	A	90	ALA	0	0.107	-0.105	26.659	-0.004	-0.004	0.000	0.000	0.000
160	A	90	ALA	0	-0.091	0.123	25.992	0.000	0.000	0.000	0.000	0.000
161	A	91	ILE	0	-0.020	-0.167	27.856	-0.005	-0.005	0.000	0.000	0.000
162	A	91	ILE	0	-0.073	0.100	30.453	0.000	0.000	0.000	0.000	0.000
163	A	92	SER	0	0.131	-0.043	31.546	0.002	0.002	0.000	0.000	0.000
164	A	92	SER	0	-0.047	0.062	35.478	0.000	0.000	0.000	0.000	0.000
165	A	93	THR	0	-0.078	-0.087	34.501	0.000	0.000	0.000	0.000	0.000
166	A	93	THR	0	-0.003	0.063	33.011	0.002	0.002	0.000	0.000	0.000
167	A	94	SER	0	0.078	-0.028	35.705	-0.002	-0.002	0.000	0.000	0.000
168	A	94	SER	0	0.007	0.064	38.398	0.001	0.001	0.000	0.000	0.000
169	A	95	LYS	0	0.175	-0.037	35.908	0.004	0.004	0.000	0.000	0.000
170	A	95	LYS	1	0.851	1.058	36.457	-0.040	-0.040	0.000	0.000	0.000
171	A	96	MET	0	0.064	-0.124	35.143	0.003	0.003	0.000	0.000	0.000
172	A	96	MET	0	-0.072	0.088	37.482	-0.001	-0.001	0.000	0.000	0.000
173	A	97	CYS	0	0.002	-0.109	34.100	0.002	0.002	0.000	0.000	0.000
174	A	98	VAL	0	0.173	-0.045	31.640	0.004	0.004	0.000	0.000	0.000
175	A	98	VAL	0	-0.058	0.111	29.724	0.000	0.000	0.000	0.000	0.000
176	A	99	SER	0	0.087	-0.076	28.418	0.005	0.005	0.000	0.000	0.000
177	A	99	SER	0	0.010	0.096	28.802	-0.002	-0.002	0.000	0.000	0.000
178	A	100	TYR	0	0.029	-0.064	27.771	0.010	0.010	0.000	0.000	0.000
179	A	100	TYR	0	-0.083	0.099	30.586	-0.002	-0.002	0.000	0.000	0.000
180	A	101	THR	0	0.087	-0.097	28.314	0.000	0.000	0.000	0.000	0.000
181	A	101	THR	0	-0.058	0.063	28.100	0.001	0.001	0.000	0.000	0.000
182	A	102	ILE	0	0.027	-0.121	24.324	0.004	0.004	0.000	0.000	0.000
183	A	102	ILE	0	-0.086	0.130	22.671	-0.001	-0.001	0.000	0.000	0.000
184	A	103	TRP	0	0.132	-0.060	22.022	-0.009	-0.009	0.000	0.000	0.000
185	A	103	TRP	0	-0.059	0.080	20.631	0.007	0.007	0.000	0.000	0.000
186	A	104	LYS	0	0.083	-0.076	21.198	0.011	0.011	0.000	0.000	0.000
187	A	104	LYS	1	0.815	1.018	22.912	-0.124	-0.124	0.000	0.000	0.000
188	A	105	VAL	0	0.042	-0.134	21.003	-0.008	-0.008	0.000	0.000	0.000
189	A	105	VAL	0	-0.096	0.139	19.164	0.003	0.003	0.000	0.000	0.000
190	A	106	GLY	0	-0.023	-0.131	22.195	-0.006	-0.006	0.000	0.000	0.000
191	A	107	ASP	0	0.104	0.011	24.672	0.015	0.015	0.000	0.000	0.000
192	A	107	ASP	-1	-0.987	-0.853	27.465	0.109	0.109	0.000	0.000	0.000
193	A	108	TYR	0	0.100	-0.089	26.918	0.003	0.003	0.000	0.000	0.000
194	A	108	TYR	0	-0.116	0.070	26.612	0.000	0.000	0.000	0.000	0.000
195	A	109	ASP	0	0.100	-0.106	27.623	-0.008	-0.008	0.000	0.000	0.000
196	A	109	ASP	-1	-0.914	-0.810	29.909	0.091	0.091	0.000	0.000	0.000
197	A	110	ALA	0	0.146	-0.087	30.587	0.004	0.004	0.000	0.000	0.000
198	A	110	ALA	0	-0.092	0.094	33.584	-0.001	-0.001	0.000	0.000	0.000
199	A	111	SER	0	-0.060	-0.129	33.003	-0.002	-0.002	0.000	0.000	0.000
200	A	111	SER	0	-0.068	0.039	34.477	-0.003	-0.003	0.000	0.000	0.000
201	A	112	LEU	0	-0.055	-0.098	31.101	-0.004	-0.004	0.000	0.000	0.000
202	A	112	LEU	0	-0.082	0.083	30.327	0.001	0.001	0.000	0.000	0.000
203	A	113	GLY	0	0.016	-0.099	29.648	0.004	0.004	0.000	0.000	0.000
204	A	114	THR	0	0.001	0.028	25.804	0.005	0.005	0.000	0.000	0.000
205	A	114	THR	0	-0.074	0.012	24.080	0.003	0.003	0.000	0.000	0.000
206	A	115	MET	0	0.074	-0.120	23.743	-0.015	-0.015	0.000	0.000	0.000
207	A	115	MET	0	-0.073	0.139	22.780	0.003	0.003	0.000	0.000	0.000
208	A	116	LEU	0	0.088	-0.100	24.223	0.014	0.014	0.000	0.000	0.000
209	A	116	LEU	0	-0.059	0.104	27.378	-0.002	-0.002	0.000	0.000	0.000
210	A	117	LEU	0	0.119	-0.074	23.771	0.001	0.001	0.000	0.000	0.000
211	A	117	LEU	0	-0.127	0.094	20.600	0.000	0.000	0.000	0.000	0.000
212	A	118	GLU	0	0.048	-0.143	24.493	-0.011	-0.011	0.000	0.000	0.000
213	A	118	GLU	-1	-0.892	-0.812	26.308	0.108	0.108	0.000	0.000	0.000
214	A	119	THR	0	-0.041	-0.071	25.064	0.012	0.012	0.000	0.000	0.000
215	A	119	THR	0	-0.089	0.019	26.062	-0.002	-0.002	0.000	0.000	0.000
216	A	120	GLY	0	-0.009	-0.117	26.987	-0.004	-0.004	0.000	0.000	0.000
217	A	121	GLY	0	-0.008	0.004	23.564	-0.002	-0.002	0.000	0.000	0.000
218	A	122	THR	0	-0.056	-0.012	22.618	-0.012	-0.012	0.000	0.000	0.000
219	A	122	THR	0	0.032	0.076	22.353	0.004	0.004	0.000	0.000	0.000
220	A	123	ILE	0	0.086	-0.081	20.277	0.016	0.016	0.000	0.000	0.000
221	A	123	ILE	0	-0.103	0.087	19.969	-0.001	-0.001	0.000	0.000	0.000
222	A	124	GLY	0	0.017	-0.106	17.546	-0.013	-0.013	0.000	0.000	0.000
223	A	125	GLN	0	0.016	-0.014	18.585	-0.007	-0.007	0.000	0.000	0.000
224	A	125	GLN	0	-0.140	0.043	20.978	-0.010	-0.010	0.000	0.000	0.000
225	A	126	ALA	0	0.148	-0.082	17.448	0.019	0.019	0.000	0.000	0.000
226	A	126	ALA	0	-0.082	0.091	18.510	-0.003	-0.003	0.000	0.000	0.000
227	A	127	ASP	0	-0.019	-0.106	18.531	0.015	0.015	0.000	0.000	0.000
228	A	127	ASP	-1	-0.824	-0.792	22.300	0.115	0.115	0.000	0.000	0.000
229	A	128	SER	0	-0.036	-0.099	18.881	-0.006	-0.006	0.000	0.000	0.000
230	A	128	SER	0	0.009	0.066	17.894	-0.001	-0.001	0.000	0.000	0.000
231	A	129	SER	0	0.040	-0.074	17.581	0.014	0.014	0.000	0.000	0.000
232	A	129	SER	0	-0.063	0.061	18.452	-0.003	-0.003	0.000	0.000	0.000
233	A	130	TRP	0	0.009	-0.091	13.436	-0.030	-0.030	0.000	0.000	0.000
234	A	130	TRP	0	-0.085	0.129	12.533	0.009	0.009	0.000	0.000	0.000
235	A	131	PHE	0	0.079	-0.082	13.799	0.021	0.021	0.000	0.000	0.000
236	A	131	PHE	0	-0.101	0.058	15.292	-0.017	-0.017	0.000	0.000	0.000
237	A	132	LYS	0	0.100	-0.085	10.245	-0.047	-0.047	0.000	0.000	0.000
238	A	132	LYS	1	0.754	0.980	5.491	-1.894	-1.894	0.000	0.000	0.000
239	A	133	ILE	0	0.043	-0.099	11.536	-0.014	-0.014	0.000	0.000	0.000
240	A	133	ILE	0	-0.064	0.088	12.913	-0.015	-0.015	0.000	0.000	0.000
241	A	134	VAL	0	0.048	-0.094	11.053	0.039	0.039	0.000	0.000	0.000
242	A	134	VAL	0	-0.026	0.125	9.666	0.015	0.015	0.000	0.000	0.000
243	A	135	LYS	0	0.162	-0.098	12.103	-0.070	-0.070	0.000	0.000	0.000
244	A	135	LYS	1	0.725	1.023	13.431	-0.189	-0.189	0.000	0.000	0.000
245	A	136	SER	0	0.007	-0.107	14.351	0.055	0.055	0.000	0.000	0.000
246	A	136	SER	0	-0.077	0.038	18.625	-0.009	-0.009	0.000	0.000	0.000
247	A	137	SER	0	0.018	-0.084	17.330	-0.017	-0.017	0.000	0.000	0.000
248	A	137	SER	0	-0.004	0.085	17.325	0.008	0.008	0.000	0.000	0.000
249	A	138	GLN	0	-0.002	-0.082	18.320	-0.023	-0.023	0.000	0.000	0.000
250	A	138	GLN	0	-0.117	0.062	21.832	0.003	0.003	0.000	0.000	0.000
251	A	139	PHE	0	0.067	-0.110	21.500	-0.012	-0.012	0.000	0.000	0.000
252	A	139	PHE	0	-0.100	0.095	23.432	-0.005	-0.005	0.000	0.000	0.000
253	A	140	GLY	0	0.041	-0.090	20.322	0.009	0.009	0.000	0.000	0.000
254	A	141	TYR	0	0.091	0.023	16.739	0.008	0.008	0.000	0.000	0.000
255	A	141	TYR	0	-0.058	0.103	14.422	-0.014	-0.014	0.000	0.000	0.000
256	A	142	ASN	0	0.134	-0.080	15.877	-0.043	-0.043	0.000	0.000	0.000
257	A	142	ASN	0	-0.104	0.054	15.994	0.022	0.022	0.000	0.000	0.000
258	A	143	LEU	0	0.047	-0.069	15.240	0.043	0.043	0.000	0.000	0.000
259	A	143	LEU	0	-0.075	0.048	16.739	-0.011	-0.011	0.000	0.000	0.000
260	A	144	LEU	0	0.032	-0.113	12.915	-0.062	-0.062	0.000	0.000	0.000
261	A	144	LEU	0	-0.016	0.137	10.714	0.012	0.012	0.000	0.000	0.000
262	A	145	TYR	0	0.136	-0.065	13.885	0.011	0.011	0.000	0.000	0.000
263	A	145	TYR	0	-0.072	0.078	16.213	-0.011	-0.011	0.000	0.000	0.000
264	A	146	CYS	0	-0.015	-0.133	10.862	0.009	0.009	0.000	0.000	0.000
265	A	146	CYS	0	-0.227	0.192	9.574	0.073	0.073	0.000	0.000	0.000
266	A	147	PRO	0	0.031	-0.092	12.120	-0.035	-0.035	0.000	0.000	0.000
267	A	148	VAL	0	0.006	0.062	12.825	0.033	0.033	0.000	0.000	0.000
268	A	148	VAL	0	-0.102	0.041	13.586	-0.005	-0.005	0.000	0.000	0.000
269	A	149	THR	0	0.194	-0.017	11.114	0.020	0.020	0.000	0.000	0.000
270	A	149	THR	0	-0.057	0.023	10.001	0.004	0.004	0.000	0.000	0.000
271	A	150	THR	0	-0.032	-0.089	6.489	0.020	0.020	0.000	0.000	0.000
272	A	150	THR	0	-0.035	0.056	4.580	-0.092	-0.035	-0.001	-0.009	-0.046
273	A	151	SER	0	0.100	-0.072	5.977	0.026	0.026	0.000	0.000	0.000
274	A	151	SER	0	-0.037	0.078	8.602	-0.037	-0.037	0.000	0.000	0.000
275	A	152	SER	0	0.048	-0.069	4.115	-0.009	0.105	-0.001	-0.018	-0.095
276	A	152	SER	0	-0.090	0.031	4.446	-0.015	0.073	-0.001	-0.015	-0.072
277	A	153	ASP	0	0.055	-0.099	5.158	-0.604	-0.588	-0.002	-0.002	-0.013
278	A	153	ASP	-1	-0.828	-0.770	5.949	2.505	2.505	0.000	0.000	0.000
279	A	154	ASP	0	-0.017	-0.106	7.170	-0.217	-0.217	0.000	0.000	0.000
280	A	154	ASP	-1	-0.902	-0.827	10.273	0.539	0.539	0.000	0.000	0.000
281	A	155	GLN	0	0.087	-0.110	10.154	-0.106	-0.106	0.000	0.000	0.000
282	A	155	GLN	0	-0.070	0.070	10.887	0.003	0.003	0.000	0.000	0.000
283	A	156	PHE	0	0.016	-0.067	9.632	-0.145	-0.145	0.000	0.000	0.000
284	A	156	PHE	0	-0.152	0.061	8.353	-0.014	-0.014	0.000	0.000	0.000
285	A	157	CYS	0	0.179	-0.061	10.063	-0.117	-0.117	0.000	0.000	0.000
286	A	158	LEU	0	0.041	-0.100	11.704	0.010	0.010	0.000	0.000	0.000
287	A	158	LEU	0	-0.073	0.093	14.394	-0.015	-0.015	0.000	0.000	0.000
288	A	159	LYS	0	0.155	-0.054	15.413	0.016	0.016	0.000	0.000	0.000
289	A	159	LYS	1	0.808	1.047	14.251	-0.460	-0.460	0.000	0.000	0.000
290	A	160	VAL	0	0.077	-0.122	17.141	-0.027	-0.027	0.000	0.000	0.000
291	A	160	VAL	0	-0.114	0.109	17.591	-0.004	-0.004	0.000	0.000	0.000
292	A	161	GLY	0	0.053	-0.103	19.623	0.001	0.001	0.000	0.000	0.000
293	A	162	VAL	0	0.031	-0.006	22.919	-0.001	-0.001	0.000	0.000	0.000
294	A	162	VAL	0	-0.115	0.088	25.890	-0.002	-0.002	0.000	0.000	0.000
295	A	163	VAL	0	0.041	-0.126	26.625	0.000	0.000	0.000	0.000	0.000
296	A	163	VAL	0	-0.024	0.145	26.964	-0.001	-0.001	0.000	0.000	0.000
297	A	164	HIS	0	0.114	-0.084	29.254	0.000	0.000	0.000	0.000	0.000
298	A	164	HIS	0	-0.093	0.095	31.927	-0.003	-0.003	0.000	0.000	0.000
299	A	165	GLN	0	0.142	-0.101	32.909	-0.003	-0.003	0.000	0.000	0.000
300	A	165	GLN	0	-0.053	0.126	32.283	0.002	0.002	0.000	0.000	0.000
301	A	166	ASN	0	0.030	-0.077	34.434	0.000	0.000	0.000	0.000	0.000
302	A	166	ASN	0	-0.104	0.068	37.693	0.000	0.000	0.000	0.000	0.000
303	A	167	GLY	0	0.076	-0.088	37.431	-0.003	-0.003	0.000	0.000	0.000
304	A	168	LYS	0	-0.002	-0.011	34.918	-0.003	-0.003	0.000	0.000	0.000
305	A	168	LYS	1	0.897	1.055	34.128	-0.069	-0.069	0.000	0.000	0.000
306	A	169	ARG	0	0.130	-0.070	31.174	0.001	0.001	0.000	0.000	0.000
307	A	169	ARG	1	0.718	0.993	30.112	-0.083	-0.083	0.000	0.000	0.000
308	A	170	ARG	0	0.142	-0.097	29.450	0.000	0.000	0.000	0.000	0.000
309	A	170	ARG	1	0.733	1.023	28.181	-0.110	-0.110	0.000	0.000	0.000
310	A	171	LEU	0	0.065	-0.090	24.797	0.000	0.000	0.000	0.000	0.000
311	A	171	LEU	0	-0.089	0.073	22.850	0.001	0.001	0.000	0.000	0.000
312	A	172	ALA	0	0.074	-0.091	24.009	-0.006	-0.006	0.000	0.000	0.000
313	A	172	ALA	0	-0.037	0.105	25.341	-0.003	-0.003	0.000	0.000	0.000
314	A	173	LEU	0	0.057	-0.098	20.605	0.010	0.010	0.000	0.000	0.000
315	A	173	LEU	0	-0.068	0.114	18.476	0.002	0.002	0.000	0.000	0.000
316	A	174	VAL	0	0.036	-0.111	20.501	-0.023	-0.023	0.000	0.000	0.000
317	A	174	VAL	0	-0.075	0.129	21.095	-0.002	-0.002	0.000	0.000	0.000
318	A	175	LYS	0	0.063	-0.108	20.003	0.027	0.027	0.000	0.000	0.000
319	A	175	LYS	1	0.911	1.072	21.227	-0.153	-0.153	0.000	0.000	0.000
320	A	176	ASP	0	0.051	-0.087	20.229	0.026	0.026	0.000	0.000	0.000
321	A	176	ASP	-1	-0.960	-0.856	22.937	0.166	0.166	0.000	0.000	0.000
322	A	177	ASN	0	0.081	-0.069	22.333	-0.002	-0.002	0.000	0.000	0.000
323	A	177	ASN	0	-0.151	0.049	25.025	-0.010	-0.010	0.000	0.000	0.000
324	A	178	PRO	0	0.019	-0.108	18.794	-0.009	-0.009	0.000	0.000	0.000
325	A	179	LEU	0	0.168	0.017	21.002	-0.016	-0.016	0.000	0.000	0.000
326	A	179	LEU	0	-0.152	0.076	22.164	-0.004	-0.004	0.000	0.000	0.000
327	A	180	ASP	0	0.072	-0.099	20.928	0.026	0.026	0.000	0.000	0.000
328	A	180	ASP	-1	-0.884	-0.745	21.114	0.181	0.181	0.000	0.000	0.000
329	A	181	VAL	0	-0.036	-0.119	20.669	-0.021	-0.021	0.000	0.000	0.000
330	A	181	VAL	0	-0.063	0.089	19.844	-0.002	-0.002	0.000	0.000	0.000
331	A	182	SER	0	0.064	-0.063	20.787	0.013	0.013	0.000	0.000	0.000
332	A	182	SER	0	0.000	0.060	23.275	-0.007	-0.007	0.000	0.000	0.000
333	A	183	PHE	0	0.074	-0.109	21.318	0.001	0.001	0.000	0.000	0.000
334	A	183	PHE	0	-0.035	0.139	17.326	-0.004	-0.004	0.000	0.000	0.000
335	A	184	LYS	0	0.184	-0.059	22.620	-0.008	-0.008	0.000	0.000	0.000
336	A	184	LYS	1	0.845	1.069	26.857	-0.055	-0.055	0.000	0.000	0.000
337	A	185	GLN	0	0.139	-0.096	25.801	0.005	0.005	0.000	0.000	0.000
338	A	185	GLN	0	-0.057	0.127	25.605	-0.003	-0.003	0.000	0.000	0.000
339	A	186	VAL	0	0.040	-0.141	26.526	-0.003	-0.003	0.000	0.000	0.000
340	A	186	VAL	0	-0.099	0.112	27.803	0.000	0.000	0.000	0.000	0.000
341	A	187	GLN	0	-0.104	-0.139	29.452	-0.003	-0.003	0.000	0.000	0.000
342	A	187	GLN	0	0.063	0.045	30.916	-0.003	-0.003	0.000	0.000	0.000

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