FMO DATABASE

FMODB ID: 8N1ZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1952402.504742
FMO2-HF: Nuclear repulsion	1881423.907038
FMO2-HF: Total energy	-70978.597704
FMO2-MP2: Total energy	-71184.916067

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.
1.714	4.53	-0.033	-1.189	-1.592	-0.001

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 : -0.018 / q_NPA : -0.043

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	3	SER	0	-0.018	0.076	4.223	0.556	0.984	0.001	-0.182	-0.247	0.000
4	A	4	ASP	0	0.104	-0.119	3.782	-0.866	1.076	-0.031	-0.926	-0.984	-0.001
5	A	4	ASP	-1	-1.021	-0.844	8.336	-1.210	-1.210	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.121	-0.119	7.200	0.135	0.135	0.000	0.000	0.000	0.000
7	A	5	ALA	0	-0.117	0.124	8.863	0.020	0.020	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.029	-0.142	8.454	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.021	0.126	8.881	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	7	PRO	0	-0.041	-0.085	10.588	0.113	0.113	0.000	0.000	0.000	0.000
11	A	8	VAL	0	0.118	-0.002	13.214	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	8	VAL	0	-0.096	0.097	12.687	0.007	0.007	0.000	0.000	0.000	0.000
13	A	9	LEU	0	0.026	-0.109	14.792	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	9	LEU	0	-0.035	0.118	16.993	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	10	ASP	0	0.065	-0.055	18.381	0.023	0.023	0.000	0.000	0.000	0.000
16	A	10	ASP	-1	-0.875	-0.850	21.974	0.046	0.046	0.000	0.000	0.000	0.000
17	A	11	VAL	0	0.032	-0.117	21.688	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	11	VAL	0	-0.106	0.073	24.566	0.001	0.001	0.000	0.000	0.000	0.000
19	A	12	THR	0	-0.059	-0.119	24.567	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	12	THR	0	-0.131	0.014	25.035	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	13	GLY	0	0.015	-0.080	21.970	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	14	LYS	0	0.158	-0.008	21.651	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	14	LYS	1	0.776	1.068	22.325	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	15	GLU	0	0.081	-0.135	18.294	0.017	0.017	0.000	0.000	0.000	0.000
25	A	15	GLU	-1	-0.994	-0.818	17.289	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	16	LEU	0	-0.013	-0.181	17.600	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	16	LEU	0	-0.059	0.118	16.465	0.004	0.004	0.000	0.000	0.000	0.000
28	A	17	ASP	0	0.142	-0.090	17.805	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	17	ASP	-1	-0.953	-0.792	21.254	0.062	0.062	0.000	0.000	0.000	0.000
30	A	18	PRO	0	-0.033	-0.108	17.537	0.006	0.006	0.000	0.000	0.000	0.000
31	A	19	ARG	0	0.032	-0.018	19.856	0.006	0.006	0.000	0.000	0.000	0.000
32	A	19	ARG	1	0.770	1.001	19.746	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	20	LEU	0	-0.047	-0.137	22.799	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	20	LEU	0	-0.054	0.101	23.379	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	21	SER	0	0.024	-0.027	23.433	0.013	0.013	0.000	0.000	0.000	0.000
36	A	21	SER	0	-0.014	0.011	26.552	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	22	TYR	0	0.040	-0.096	23.314	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	22	TYR	0	0.028	0.141	21.579	0.003	0.003	0.000	0.000	0.000	0.000
39	A	23	ARG	0	-0.004	-0.075	24.816	0.011	0.011	0.000	0.000	0.000	0.000
40	A	23	ARG	1	0.818	1.012	27.825	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	24	ILE	0	0.133	-0.092	23.643	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	24	ILE	0	-0.089	0.141	21.624	0.001	0.001	0.000	0.000	0.000	0.000
43	A	25	ILE	0	0.054	-0.091	24.357	0.000	0.000	0.000	0.000	0.000	0.000
44	A	25	ILE	0	-0.094	0.069	25.579	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	26	SER	0	0.026	-0.078	25.067	0.010	0.010	0.000	0.000	0.000	0.000
46	A	26	SER	0	0.007	0.074	27.676	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	27	THR	0	-0.191	-0.092	26.166	0.005	0.005	0.000	0.000	0.000	0.000
48	A	27	THR	0	0.071	0.025	25.564	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	28	PHE	0	0.091	-0.024	27.963	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	28	PHE	0	0.024	0.112	28.154	0.000	0.000	0.000	0.000	0.000	0.000
51	A	29	TRP	0	0.075	-0.099	30.676	0.005	0.005	0.000	0.000	0.000	0.000
52	A	29	TRP	0	-0.039	0.118	31.755	0.000	0.000	0.000	0.000	0.000	0.000
53	A	30	GLY	0	-0.022	-0.113	34.028	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	31	ALA	0	0.123	-0.020	35.712	0.004	0.004	0.000	0.000	0.000	0.000
55	A	31	ALA	0	-0.068	0.110	37.586	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	32	LEU	0	0.027	-0.121	32.840	0.004	0.004	0.000	0.000	0.000	0.000
57	A	32	LEU	0	-0.015	0.158	31.771	0.000	0.000	0.000	0.000	0.000	0.000
58	A	33	GLY	0	0.029	-0.078	31.093	0.008	0.008	0.000	0.000	0.000	0.000
59	A	34	GLY	0	0.002	0.002	31.367	0.000	0.000	0.000	0.000	0.000	0.000
60	A	35	ASP	0	0.099	-0.035	28.618	0.008	0.008	0.000	0.000	0.000	0.000
61	A	35	ASP	-1	-0.818	-0.792	29.074	0.081	0.081	0.000	0.000	0.000	0.000
62	A	36	VAL	0	0.074	-0.080	26.317	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	36	VAL	0	-0.076	0.124	24.509	0.001	0.001	0.000	0.000	0.000	0.000
64	A	37	TYR	0	-0.058	-0.114	27.791	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	37	TYR	0	-0.096	0.057	31.641	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	38	LEU	0	0.173	-0.080	29.878	0.007	0.007	0.000	0.000	0.000	0.000
67	A	38	LEU	0	-0.134	0.113	29.899	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	39	GLY	0	-0.056	-0.136	31.140	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	40	LYS	0	0.081	0.004	33.585	0.006	0.006	0.000	0.000	0.000	0.000
70	A	40	LYS	1	0.900	1.064	37.775	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	41	SER	0	0.019	-0.105	34.203	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	41	SER	0	-0.001	0.100	32.705	0.002	0.002	0.000	0.000	0.000	0.000
73	A	42	PRO	0	-0.071	-0.126	34.897	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	43	ASN	0	0.018	0.054	37.704	0.003	0.003	0.000	0.000	0.000	0.000
75	A	43	ASN	0	-0.096	0.034	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	44	SER	0	0.166	-0.007	36.568	0.000	0.000	0.000	0.000	0.000	0.000
77	A	44	SER	0	-0.072	0.026	35.188	0.001	0.001	0.000	0.000	0.000	0.000
78	A	45	ASP	0	0.061	-0.084	37.179	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	45	ASP	-1	-0.958	-0.841	36.819	0.087	0.087	0.000	0.000	0.000	0.000
80	A	46	ALA	0	0.070	-0.088	35.148	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	46	ALA	0	-0.075	0.084	34.427	0.002	0.002	0.000	0.000	0.000	0.000
82	A	47	PRO	0	-0.075	-0.123	35.795	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	48	CYS	0	0.006	-0.054	35.528	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	48	CYS	0	-0.132	0.207	34.558	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	49	ALA	0	0.084	-0.065	34.807	0.002	0.002	0.000	0.000	0.000	0.000
86	A	49	ALA	0	-0.075	0.083	34.206	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	50	ASN	0	0.006	-0.086	31.271	0.002	0.002	0.000	0.000	0.000	0.000
88	A	50	ASN	0	-0.009	0.105	31.038	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	51	GLY	0	0.064	-0.059	30.051	0.008	0.008	0.000	0.000	0.000	0.000
90	A	52	VAL	0	0.121	0.018	26.633	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	52	VAL	0	-0.039	0.132	24.828	0.001	0.001	0.000	0.000	0.000	0.000
92	A	53	PHE	0	0.103	-0.092	28.161	0.007	0.007	0.000	0.000	0.000	0.000
93	A	53	PHE	0	-0.106	0.068	31.413	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	54	ARG	0	0.069	-0.053	28.814	0.005	0.005	0.000	0.000	0.000	0.000
95	A	54	ARG	1	0.811	1.030	27.303	-0.103	-0.103	0.000	0.000	0.000	0.000
96	A	55	TYR	0	0.028	-0.129	30.073	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	55	TYR	0	-0.048	0.113	32.842	0.000	0.000	0.000	0.000	0.000	0.000
98	A	56	ASN	0	0.145	-0.083	32.732	0.005	0.005	0.000	0.000	0.000	0.000
99	A	56	ASN	0	-0.128	0.069	35.425	0.004	0.004	0.000	0.000	0.000	0.000
100	A	57	SER	0	0.044	-0.056	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	57	SER	0	-0.057	0.045	37.241	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	58	ASP	0	0.033	-0.087	34.565	0.004	0.004	0.000	0.000	0.000	0.000
103	A	58	ASP	-1	-0.878	-0.813	33.629	0.053	0.053	0.000	0.000	0.000	0.000
104	A	59	VAL	0	0.115	-0.081	35.509	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	59	VAL	0	-0.128	0.084	39.766	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	60	GLY	0	-0.020	-0.128	38.146	0.000	0.000	0.000	0.000	0.000	0.000
107	A	61	PRO	0	-0.051	-0.014	36.502	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	62	SER	0	0.063	0.047	33.425	0.003	0.003	0.000	0.000	0.000	0.000
109	A	62	SER	0	0.008	0.045	32.753	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	63	GLY	0	-0.092	-0.122	30.184	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	64	THR	0	0.050	-0.036	29.902	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	64	THR	0	-0.041	0.105	29.265	0.000	0.000	0.000	0.000	0.000	0.000
113	A	65	PRO	0	-0.082	-0.108	27.471	0.007	0.007	0.000	0.000	0.000	0.000
114	A	66	VAL	0	0.030	-0.013	23.579	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	66	VAL	0	-0.009	0.132	22.000	0.002	0.002	0.000	0.000	0.000	0.000
116	A	67	ARG	0	0.046	-0.073	22.179	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	67	ARG	1	0.928	1.056	22.340	-0.122	-0.122	0.000	0.000	0.000	0.000
118	A	68	PHE	0	0.049	-0.089	17.662	0.005	0.005	0.000	0.000	0.000	0.000
119	A	68	PHE	0	-0.022	0.102	16.643	0.000	0.000	0.000	0.000	0.000	0.000
120	A	69	ILE	0	0.083	-0.100	17.857	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	69	ILE	0	-0.096	0.085	18.355	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	70	GLY	0	0.053	-0.063	13.802	0.033	0.033	0.000	0.000	0.000	0.000
123	A	71	SER	0	0.021	0.033	12.441	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	71	SER	0	0.013	0.058	11.219	0.028	0.028	0.000	0.000	0.000	0.000
125	A	72	SER	0	0.011	-0.086	13.648	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	72	SER	0	-0.047	0.051	14.279	0.001	0.001	0.000	0.000	0.000	0.000
127	A	73	SER	0	0.049	-0.043	9.924	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	73	SER	0	-0.062	0.066	7.980	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	74	HIS	0	0.100	-0.036	9.327	0.034	0.034	0.000	0.000	0.000	0.000
130	A	74	HIS	0	-0.079	0.077	8.502	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	75	PHE	0	0.088	-0.049	10.627	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	75	PHE	0	-0.114	0.045	14.349	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	76	GLY	0	0.060	-0.100	12.336	0.001	0.001	0.000	0.000	0.000	0.000
134	A	77	GLN	0	-0.040	-0.047	13.217	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	77	GLN	0	-0.006	0.119	16.605	0.009	0.009	0.000	0.000	0.000	0.000
136	A	78	GLY	0	0.045	-0.084	15.202	0.005	0.005	0.000	0.000	0.000	0.000
137	A	79	ILE	0	0.101	0.024	13.453	0.013	0.013	0.000	0.000	0.000	0.000
138	A	79	ILE	0	-0.124	0.065	13.654	0.004	0.004	0.000	0.000	0.000	0.000
139	A	80	PHE	0	0.057	-0.098	9.675	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	80	PHE	0	-0.075	0.105	9.030	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	81	GLU	0	0.105	-0.144	9.523	0.099	0.099	0.000	0.000	0.000	0.000
142	A	81	GLU	-1	-0.972	-0.844	8.998	0.150	0.150	0.000	0.000	0.000	0.000
143	A	82	ASP	0	-0.076	-0.156	6.157	-0.171	-0.171	0.000	0.000	0.000	0.000
144	A	82	ASP	-1	-0.867	-0.783	4.741	3.716	3.818	-0.001	-0.005	-0.096	0.000
145	A	83	GLU	0	0.082	-0.132	6.148	0.600	0.600	0.000	0.000	0.000	0.000
146	A	83	GLU	-1	-0.942	-0.790	7.454	0.311	0.311	0.000	0.000	0.000	0.000
147	A	84	LEU	0	0.086	-0.134	7.924	-0.106	-0.106	0.000	0.000	0.000	0.000
148	A	84	LEU	0	-0.093	0.104	8.535	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	85	LEU	0	0.059	-0.116	10.531	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	85	LEU	0	-0.090	0.107	12.746	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	86	ASN	0	0.101	-0.078	14.015	0.027	0.027	0.000	0.000	0.000	0.000
152	A	86	ASN	0	-0.019	0.111	17.111	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	87	ILE	0	0.149	-0.127	17.690	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	87	ILE	0	-0.113	0.153	17.348	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	88	GLN	0	0.079	-0.120	20.075	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	88	GLN	0	-0.078	0.114	23.215	0.001	0.001	0.000	0.000	0.000	0.000
157	A	89	PHE	0	0.082	-0.085	23.635	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	89	PHE	0	-0.082	0.074	27.084	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	90	ALA	0	0.053	-0.109	26.661	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	90	ALA	0	-0.075	0.123	26.038	0.000	0.000	0.000	0.000	0.000	0.000
161	A	91	ILE	0	0.024	-0.160	27.856	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	91	ILE	0	-0.065	0.106	30.507	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	92	SER	0	0.105	-0.037	31.546	0.004	0.004	0.000	0.000	0.000	0.000
164	A	92	SER	0	-0.056	0.059	35.433	0.000	0.000	0.000	0.000	0.000	0.000
165	A	93	THR	0	-0.071	-0.077	34.501	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	93	THR	0	0.021	0.050	33.016	0.002	0.002	0.000	0.000	0.000	0.000
167	A	94	SER	0	0.064	-0.055	35.707	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	94	SER	0	0.021	0.071	38.293	0.001	0.001	0.000	0.000	0.000	0.000
169	A	95	LYS	0	0.125	-0.029	36.075	0.005	0.005	0.000	0.000	0.000	0.000
170	A	95	LYS	1	0.859	1.056	36.816	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	96	MET	0	0.079	-0.121	35.408	0.005	0.005	0.000	0.000	0.000	0.000
172	A	96	MET	0	-0.059	0.094	37.974	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	97	CYS	0	0.055	-0.118	34.565	0.003	0.003	0.000	0.000	0.000	0.000
174	A	98	VAL	0	0.106	-0.037	31.807	0.004	0.004	0.000	0.000	0.000	0.000
175	A	98	VAL	0	-0.031	0.101	29.822	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	99	SER	0	0.167	-0.117	28.802	0.007	0.007	0.000	0.000	0.000	0.000
177	A	99	SER	0	0.018	0.125	29.149	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	100	TYR	0	-0.075	-0.051	28.324	0.014	0.014	0.000	0.000	0.000	0.000
179	A	100	TYR	0	-0.072	0.087	31.468	0.000	0.000	0.000	0.000	0.000	0.000
180	A	101	THR	0	0.064	-0.102	28.524	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	101	THR	0	-0.035	0.058	28.102	0.002	0.002	0.000	0.000	0.000	0.000
182	A	102	ILE	0	-0.010	-0.113	24.598	0.003	0.003	0.000	0.000	0.000	0.000
183	A	102	ILE	0	-0.051	0.117	22.892	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	103	TRP	0	0.114	-0.042	22.453	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	103	TRP	0	-0.046	0.068	21.216	0.006	0.006	0.000	0.000	0.000	0.000
186	A	104	LYS	0	0.069	-0.097	21.798	0.019	0.019	0.000	0.000	0.000	0.000
187	A	104	LYS	1	0.886	1.068	23.385	-0.169	-0.169	0.000	0.000	0.000	0.000
188	A	105	VAL	0	0.032	-0.138	21.442	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	105	VAL	0	-0.118	0.135	19.570	0.004	0.004	0.000	0.000	0.000	0.000
190	A	106	GLY	0	-0.013	-0.114	22.671	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	107	ASP	0	0.111	-0.010	25.018	0.018	0.018	0.000	0.000	0.000	0.000
192	A	107	ASP	-1	-0.969	-0.852	27.511	0.142	0.142	0.000	0.000	0.000	0.000
193	A	108	TYR	0	0.067	-0.084	27.134	0.002	0.002	0.000	0.000	0.000	0.000
194	A	108	TYR	0	-0.119	0.070	26.731	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	109	ASP	0	0.098	-0.102	27.845	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	109	ASP	-1	-0.956	-0.832	30.271	0.107	0.107	0.000	0.000	0.000	0.000
197	A	110	ALA	0	0.214	-0.155	30.853	0.003	0.003	0.000	0.000	0.000	0.000
198	A	110	ALA	0	-0.127	0.151	33.817	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	111	SER	0	-0.019	-0.129	33.187	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	111	SER	0	-0.041	0.068	34.570	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	112	LEU	0	-0.107	-0.115	31.358	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	112	LEU	0	-0.062	0.104	30.581	0.001	0.001	0.000	0.000	0.000	0.000
203	A	113	GLY	0	-0.020	-0.100	29.807	0.003	0.003	0.000	0.000	0.000	0.000
204	A	114	THR	0	0.018	0.025	26.008	0.004	0.004	0.000	0.000	0.000	0.000
205	A	114	THR	0	-0.092	0.023	24.231	0.004	0.004	0.000	0.000	0.000	0.000
206	A	115	MET	0	0.085	-0.116	24.012	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	115	MET	0	-0.057	0.127	22.551	0.002	0.002	0.000	0.000	0.000	0.000
208	A	116	LEU	0	0.065	-0.078	24.592	0.014	0.014	0.000	0.000	0.000	0.000
209	A	116	LEU	0	-0.053	0.094	27.508	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	117	LEU	0	0.102	-0.097	24.333	0.006	0.006	0.000	0.000	0.000	0.000
211	A	117	LEU	0	-0.137	0.097	21.241	0.000	0.000	0.000	0.000	0.000	0.000
212	A	118	GLU	0	0.097	-0.148	25.038	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	118	GLU	-1	-0.946	-0.831	26.834	0.141	0.141	0.000	0.000	0.000	0.000
214	A	119	THR	0	-0.056	-0.088	25.702	0.017	0.017	0.000	0.000	0.000	0.000
215	A	119	THR	0	-0.071	0.038	26.618	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	120	GLY	0	-0.019	-0.101	27.649	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	121	GLY	0	-0.024	-0.003	24.188	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	122	THR	0	-0.043	-0.012	23.069	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	122	THR	0	0.022	0.051	22.585	0.007	0.007	0.000	0.000	0.000	0.000
220	A	123	ILE	0	0.046	-0.064	20.465	0.022	0.022	0.000	0.000	0.000	0.000
221	A	123	ILE	0	-0.078	0.070	20.203	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	124	GLY	0	0.027	-0.094	17.690	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	125	GLN	0	0.046	-0.023	18.727	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	125	GLN	0	-0.132	0.052	21.089	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	126	ALA	0	0.123	-0.089	17.561	0.028	0.028	0.000	0.000	0.000	0.000
226	A	126	ALA	0	-0.080	0.109	18.486	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	127	ASP	0	-0.018	-0.107	18.638	0.021	0.021	0.000	0.000	0.000	0.000
228	A	127	ASP	-1	-0.835	-0.784	22.586	0.182	0.182	0.000	0.000	0.000	0.000
229	A	128	SER	0	-0.034	-0.101	19.234	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	128	SER	0	0.009	0.069	18.175	0.002	0.002	0.000	0.000	0.000	0.000
231	A	129	SER	0	0.017	-0.075	18.114	0.024	0.024	0.000	0.000	0.000	0.000
232	A	129	SER	0	-0.060	0.059	19.022	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	130	TRP	0	0.021	-0.078	14.000	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	130	TRP	0	-0.066	0.111	13.146	0.023	0.023	0.000	0.000	0.000	0.000
235	A	131	PHE	0	0.070	-0.089	14.482	0.020	0.020	0.000	0.000	0.000	0.000
236	A	131	PHE	0	-0.094	0.059	15.615	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	132	LYS	0	0.058	-0.097	10.453	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	132	LYS	1	0.814	1.042	6.808	-2.063	-2.063	0.000	0.000	0.000	0.000
239	A	133	ILE	0	0.058	-0.096	11.537	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	133	ILE	0	-0.053	0.091	12.898	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	134	VAL	0	0.036	-0.089	11.056	0.055	0.055	0.000	0.000	0.000	0.000
242	A	134	VAL	0	0.002	0.127	9.745	0.011	0.011	0.000	0.000	0.000	0.000
243	A	135	LYS	0	0.113	-0.106	12.107	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	135	LYS	1	0.823	1.064	13.231	-0.105	-0.105	0.000	0.000	0.000	0.000
245	A	136	SER	0	0.017	-0.095	14.353	0.045	0.045	0.000	0.000	0.000	0.000
246	A	136	SER	0	-0.054	0.021	18.701	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	137	SER	0	-0.015	-0.077	17.335	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	137	SER	0	-0.012	0.076	17.068	0.008	0.008	0.000	0.000	0.000	0.000
249	A	138	GLN	0	0.015	-0.082	18.073	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	138	GLN	0	-0.113	0.062	21.852	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	139	PHE	0	0.072	-0.096	21.467	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	139	PHE	0	-0.095	0.090	23.420	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	140	GLY	0	0.024	-0.098	20.323	0.013	0.013	0.000	0.000	0.000	0.000
254	A	141	TYR	0	0.094	0.031	16.711	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	141	TYR	0	-0.025	0.082	14.421	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	142	ASN	0	0.135	-0.101	15.881	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	142	ASN	0	-0.051	0.087	15.837	0.018	0.018	0.000	0.000	0.000	0.000
258	A	143	LEU	0	0.049	-0.095	15.245	0.044	0.044	0.000	0.000	0.000	0.000
259	A	143	LEU	0	-0.071	0.086	16.561	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	144	LEU	0	-0.015	-0.115	13.388	-0.081	-0.081	0.000	0.000	0.000	0.000
261	A	144	LEU	0	-0.009	0.142	11.183	0.013	0.013	0.000	0.000	0.000	0.000
262	A	145	TYR	0	0.099	-0.070	14.489	0.031	0.031	0.000	0.000	0.000	0.000
263	A	145	TYR	0	-0.065	0.073	16.652	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	146	CYS	0	0.022	-0.118	11.374	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	146	CYS	0	-0.214	0.173	9.962	0.109	0.109	0.000	0.000	0.000	0.000
266	A	147	PRO	0	-0.018	-0.100	12.524	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	148	VAL	0	-0.008	0.090	12.996	0.048	0.048	0.000	0.000	0.000	0.000
268	A	148	VAL	0	-0.057	0.065	13.764	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	149	THR	0	0.184	-0.052	11.138	0.021	0.021	0.000	0.000	0.000	0.000
270	A	149	THR	0	-0.067	0.020	9.764	0.020	0.020	0.000	0.000	0.000	0.000
271	A	150	THR	0	-0.009	-0.113	6.402	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	150	THR	0	-0.015	0.085	4.717	-0.134	-0.077	-0.001	-0.008	-0.048	0.000
273	A	151	SER	0	0.058	-0.088	5.887	0.117	0.117	0.000	0.000	0.000	0.000
274	A	151	SER	0	-0.046	0.083	8.707	-0.073	-0.073	0.000	0.000	0.000	0.000
275	A	152	SER	0	0.063	-0.064	4.202	0.186	0.275	-0.001	-0.014	-0.073	0.000
276	A	152	SER	0	-0.074	0.040	3.976	-0.091	0.083	0.002	-0.052	-0.123	0.000
277	A	153	ASP	0	0.016	-0.158	5.088	-0.602	-0.578	-0.002	-0.002	-0.021	0.000
278	A	153	ASP	-1	-0.804	-0.746	5.474	2.169	2.169	0.000	0.000	0.000	0.000
279	A	154	ASP	0	0.001	-0.104	7.337	-0.178	-0.178	0.000	0.000	0.000	0.000
280	A	154	ASP	-1	-0.978	-0.873	9.481	0.415	0.415	0.000	0.000	0.000	0.000
281	A	155	GLN	0	0.082	-0.115	10.043	-0.082	-0.082	0.000	0.000	0.000	0.000
282	A	155	GLN	0	-0.068	0.076	10.864	0.021	0.021	0.000	0.000	0.000	0.000
283	A	156	PHE	0	0.007	-0.081	9.562	-0.141	-0.141	0.000	0.000	0.000	0.000
284	A	156	PHE	0	-0.177	0.084	7.869	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	157	CYS	0	0.181	-0.057	10.200	-0.113	-0.113	0.000	0.000	0.000	0.000
286	A	158	LEU	0	0.015	-0.090	11.927	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	158	LEU	0	-0.065	0.082	14.523	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	159	LYS	0	0.121	-0.082	15.656	0.029	0.029	0.000	0.000	0.000	0.000
289	A	159	LYS	1	0.906	1.077	15.848	-0.332	-0.332	0.000	0.000	0.000	0.000
290	A	160	VAL	0	0.057	-0.083	17.491	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	160	VAL	0	-0.088	0.095	18.251	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	161	GLY	0	0.050	-0.099	20.097	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	162	VAL	0	0.058	-0.017	23.358	0.004	0.004	0.000	0.000	0.000	0.000
294	A	162	VAL	0	-0.130	0.101	26.192	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	163	VAL	0	0.048	-0.139	27.077	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	163	VAL	0	-0.027	0.154	27.280	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	164	HIS	0	0.141	-0.113	29.640	0.001	0.001	0.000	0.000	0.000	0.000
298	A	164	HIS	0	-0.111	0.119	32.124	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	165	GLN	0	0.105	-0.113	33.322	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	165	GLN	0	-0.038	0.140	32.988	0.002	0.002	0.000	0.000	0.000	0.000
301	A	166	ASN	0	0.024	-0.077	34.871	0.000	0.000	0.000	0.000	0.000	0.000
302	A	166	ASN	0	-0.108	0.070	38.045	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	167	GLY	0	0.074	-0.085	37.891	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	168	LYS	0	-0.003	0.001	35.494	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	168	LYS	1	0.916	1.051	34.713	-0.075	-0.075	0.000	0.000	0.000	0.000
306	A	169	ARG	0	0.127	-0.084	31.564	0.001	0.001	0.000	0.000	0.000	0.000
307	A	169	ARG	1	0.728	1.003	30.493	-0.082	-0.082	0.000	0.000	0.000	0.000
308	A	170	ARG	0	0.131	-0.088	29.979	0.000	0.000	0.000	0.000	0.000	0.000
309	A	170	ARG	1	0.770	1.024	28.648	-0.132	-0.132	0.000	0.000	0.000	0.000
310	A	171	LEU	0	0.065	-0.080	25.393	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	171	LEU	0	-0.090	0.073	23.226	0.001	0.001	0.000	0.000	0.000	0.000
312	A	172	ALA	0	0.051	-0.082	24.508	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	172	ALA	0	-0.018	0.084	25.740	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	173	LEU	0	0.065	-0.105	20.949	0.008	0.008	0.000	0.000	0.000	0.000
315	A	173	LEU	0	-0.083	0.127	18.857	0.003	0.003	0.000	0.000	0.000	0.000
316	A	174	VAL	0	0.056	-0.114	20.805	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	174	VAL	0	-0.076	0.137	21.396	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	175	LYS	0	0.075	-0.119	20.210	0.029	0.029	0.000	0.000	0.000	0.000
319	A	175	LYS	1	0.909	1.088	21.005	-0.154	-0.154	0.000	0.000	0.000	0.000
320	A	176	ASP	0	0.079	-0.129	20.318	0.022	0.022	0.000	0.000	0.000	0.000
321	A	176	ASP	-1	-0.950	-0.830	22.619	0.143	0.143	0.000	0.000	0.000	0.000
322	A	177	ASN	0	0.027	-0.094	22.478	0.001	0.001	0.000	0.000	0.000	0.000
323	A	177	ASN	0	-0.158	0.083	25.211	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	178	PRO	0	0.026	-0.116	18.990	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	179	LEU	0	0.241	-0.005	21.371	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	179	LEU	0	-0.202	0.111	22.353	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	180	ASP	0	0.043	-0.103	20.934	0.029	0.029	0.000	0.000	0.000	0.000
328	A	180	ASP	-1	-0.894	-0.749	21.091	0.149	0.149	0.000	0.000	0.000	0.000
329	A	181	VAL	0	-0.007	-0.133	20.671	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	181	VAL	0	-0.080	0.089	19.729	0.000	0.000	0.000	0.000	0.000	0.000
331	A	182	SER	0	0.072	-0.061	20.789	0.009	0.009	0.000	0.000	0.000	0.000
332	A	182	SER	0	-0.024	0.056	22.944	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	183	PHE	0	0.046	-0.128	21.361	0.004	0.004	0.000	0.000	0.000	0.000
334	A	183	PHE	0	-0.024	0.140	17.328	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	184	LYS	0	0.180	-0.063	22.618	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	184	LYS	1	0.843	1.081	26.898	-0.054	-0.054	0.000	0.000	0.000	0.000
337	A	185	GLN	0	0.172	-0.109	25.799	0.008	0.008	0.000	0.000	0.000	0.000
338	A	185	GLN	0	-0.073	0.142	25.551	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	186	VAL	0	0.024	-0.167	26.522	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	186	VAL	0	-0.100	0.125	27.703	0.000	0.000	0.000	0.000	0.000	0.000
341	A	187	GLN	0	-0.112	-0.143	29.449	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	187	GLN	0	0.061	0.044	30.972	-0.002	-0.002	0.000	0.000	0.000	0.000

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