FMO DATABASE

FMODB ID: 7M5YK

Calculation Name: 3KOP-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KOP

Chain ID: A

ChEMBL ID:

UniProt ID: A0JVT3

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1539626.3166
FMO2-HF: Nuclear repulsion	1478431.443525
FMO2-HF: Total energy	-61194.873075
FMO2-MP2: Total energy	-61371.727567

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:1:MET)

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

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.
-1.064	-0.143	-0.002	-0.508	-0.41	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.139 / q_NPA : 0.003

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	2	ALA	0	-0.079	0.115	4.554	0.302	0.466	0.000	-0.082	-0.082	0.000
5	A	3	ARG	0	0.062	-0.099	3.849	-2.702	-1.945	-0.002	-0.426	-0.328	0.002
6	A	3	ARG	1	0.742	0.972	4.882	2.328	2.328	0.000	0.000	0.000	0.000
7	A	4	TYR	0	0.071	-0.094	6.381	0.686	0.686	0.000	0.000	0.000	0.000
8	A	4	TYR	0	-0.057	0.108	6.654	0.064	0.064	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.071	-0.098	9.886	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	5	ILE	0	-0.086	0.100	12.049	0.012	0.012	0.000	0.000	0.000	0.000
11	A	6	ASN	0	0.174	-0.073	13.322	0.079	0.079	0.000	0.000	0.000	0.000
12	A	6	ASN	0	-0.126	0.070	15.567	0.009	0.009	0.000	0.000	0.000	0.000
13	A	7	ILE	0	0.075	-0.087	16.525	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	7	ILE	0	-0.082	0.088	17.302	0.008	0.008	0.000	0.000	0.000	0.000
15	A	8	THR	0	0.019	-0.089	19.719	0.028	0.028	0.000	0.000	0.000	0.000
16	A	8	THR	0	0.022	0.096	21.398	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	9	LEU	0	0.093	-0.054	22.868	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	9	LEU	0	-0.083	0.088	26.044	0.006	0.006	0.000	0.000	0.000	0.000
19	A	10	GLU	0	0.128	-0.093	26.632	0.000	0.000	0.000	0.000	0.000	0.000
20	A	10	GLU	-1	-0.920	-0.791	25.166	-0.292	-0.292	0.000	0.000	0.000	0.000
21	A	11	LYS	0	0.109	-0.065	27.975	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	11	LYS	1	0.661	0.961	32.343	0.118	0.118	0.000	0.000	0.000	0.000
23	A	12	ARG	0	0.026	-0.133	30.763	0.003	0.003	0.000	0.000	0.000	0.000
24	A	12	ARG	1	0.656	0.941	30.041	0.109	0.109	0.000	0.000	0.000	0.000
25	A	13	GLY	0	-0.011	-0.089	27.521	0.006	0.006	0.000	0.000	0.000	0.000
26	A	14	VAL	0	0.049	-0.008	25.965	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	14	VAL	0	-0.077	0.103	25.127	0.003	0.003	0.000	0.000	0.000	0.000
28	A	15	THR	0	0.045	-0.107	21.546	0.004	0.004	0.000	0.000	0.000	0.000
29	A	15	THR	0	-0.054	0.060	19.461	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	16	CYS	0	-0.001	-0.089	19.737	0.015	0.015	0.000	0.000	0.000	0.000
31	A	16	CYS	0	-0.130	0.096	19.806	0.010	0.010	0.000	0.000	0.000	0.000
32	A	17	LYS	0	0.175	-0.090	15.331	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	17	LYS	1	0.738	0.993	12.323	0.557	0.557	0.000	0.000	0.000	0.000
34	A	18	ALA	0	0.078	-0.105	14.063	0.082	0.082	0.000	0.000	0.000	0.000
35	A	18	ALA	0	-0.048	0.120	14.781	0.008	0.008	0.000	0.000	0.000	0.000
36	A	19	LEU	0	0.108	-0.107	10.044	-0.289	-0.289	0.000	0.000	0.000	0.000
37	A	19	LEU	0	-0.117	0.102	7.501	0.027	0.027	0.000	0.000	0.000	0.000
38	A	20	LEU	0	0.109	-0.095	9.309	0.266	0.266	0.000	0.000	0.000	0.000
39	A	20	LEU	0	-0.154	0.092	8.744	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	21	LEU	0	0.044	-0.092	8.766	0.035	0.035	0.000	0.000	0.000	0.000
41	A	21	LEU	0	-0.119	0.087	11.312	0.015	0.015	0.000	0.000	0.000	0.000
42	A	22	ASP	0	0.146	-0.108	6.930	0.040	0.040	0.000	0.000	0.000	0.000
43	A	22	ASP	-1	-0.882	-0.784	6.303	-1.296	-1.296	0.000	0.000	0.000	0.000
44	A	23	ASP	0	0.010	-0.115	8.347	0.014	0.014	0.000	0.000	0.000	0.000
45	A	23	ASP	-1	-0.903	-0.833	8.150	1.233	1.233	0.000	0.000	0.000	0.000
46	A	24	VAL	0	-0.011	-0.131	9.244	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	24	VAL	0	-0.071	0.107	12.717	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	25	ALA	0	0.102	-0.101	12.022	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	25	ALA	0	-0.072	0.115	13.657	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	26	PRO	0	0.014	-0.080	10.460	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	27	ARG	0	0.076	-0.009	11.621	-0.162	-0.162	0.000	0.000	0.000	0.000
52	A	27	ARG	1	0.707	0.964	15.531	-0.116	-0.116	0.000	0.000	0.000	0.000
53	A	28	THR	0	-0.029	-0.099	14.698	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	28	THR	0	-0.033	0.046	15.546	0.007	0.007	0.000	0.000	0.000	0.000
55	A	29	SER	0	0.048	-0.090	11.115	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	29	SER	0	-0.029	0.097	10.344	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	30	LYS	0	0.072	-0.066	11.684	-0.185	-0.185	0.000	0.000	0.000	0.000
58	A	30	LYS	1	0.758	0.972	11.370	0.587	0.587	0.000	0.000	0.000	0.000
59	A	31	ALA	0	0.099	-0.095	12.403	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	31	ALA	0	-0.084	0.097	16.869	0.015	0.015	0.000	0.000	0.000	0.000
61	A	32	VAL	0	0.072	-0.117	15.388	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	32	VAL	0	-0.091	0.106	14.985	0.003	0.003	0.000	0.000	0.000	0.000
63	A	33	TRP	0	0.117	-0.076	11.845	0.023	0.023	0.000	0.000	0.000	0.000
64	A	33	TRP	0	-0.081	0.079	9.181	-0.160	-0.160	0.000	0.000	0.000	0.000
65	A	34	ASP	0	0.041	-0.116	13.350	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	34	ASP	-1	-0.908	-0.794	13.067	-0.685	-0.685	0.000	0.000	0.000	0.000
67	A	35	ALA	0	0.081	-0.094	15.019	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	35	ALA	0	-0.049	0.115	18.632	0.015	0.015	0.000	0.000	0.000	0.000
69	A	36	LEU	0	-0.026	-0.095	16.572	0.080	0.080	0.000	0.000	0.000	0.000
70	A	36	LEU	0	-0.142	0.080	14.456	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	37	PRO	0	-0.011	-0.125	17.811	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	38	GLN	0	0.066	-0.019	19.743	0.020	0.020	0.000	0.000	0.000	0.000
73	A	38	GLN	0	-0.126	0.091	20.378	0.040	0.040	0.000	0.000	0.000	0.000
74	A	39	SER	0	0.116	-0.105	22.174	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	39	SER	0	-0.079	0.068	24.186	0.007	0.007	0.000	0.000	0.000	0.000
76	A	40	SER	0	0.011	-0.076	25.036	0.005	0.005	0.000	0.000	0.000	0.000
77	A	40	SER	0	-0.069	0.048	27.893	0.005	0.005	0.000	0.000	0.000	0.000
78	A	41	GLN	0	0.152	-0.051	28.430	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	41	GLN	0	-0.226	0.031	32.545	0.000	0.000	0.000	0.000	0.000	0.000
80	A	42	VAL	0	0.057	-0.102	29.540	0.000	0.000	0.000	0.000	0.000	0.000
81	A	42	VAL	0	-0.084	0.118	28.280	0.000	0.000	0.000	0.000	0.000	0.000
82	A	43	PHE	0	0.062	-0.115	30.290	0.007	0.007	0.000	0.000	0.000	0.000
83	A	43	PHE	0	-0.089	0.099	30.880	0.004	0.004	0.000	0.000	0.000	0.000
84	A	44	HIS	0	0.169	-0.084	30.655	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	44	HIS	0	-0.084	0.135	32.389	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	45	GLY	0	-0.026	-0.095	31.673	0.002	0.002	0.000	0.000	0.000	0.000
87	A	46	LYS	0	0.020	-0.027	32.907	0.001	0.001	0.000	0.000	0.000	0.000
88	A	46	LYS	1	0.859	1.039	36.659	0.045	0.045	0.000	0.000	0.000	0.000
89	A	47	TYR	0	0.040	-0.080	34.874	0.003	0.003	0.000	0.000	0.000	0.000
90	A	47	TYR	0	-0.050	0.102	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	48	ALA	0	0.100	-0.121	30.913	0.009	0.009	0.000	0.000	0.000	0.000
92	A	48	ALA	0	-0.026	0.151	30.062	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	49	ARG	0	0.071	-0.063	31.002	0.003	0.003	0.000	0.000	0.000	0.000
94	A	49	ARG	1	0.725	0.985	32.399	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	50	ASN	0	0.062	-0.070	30.104	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	50	ASN	0	-0.178	0.029	29.405	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	51	GLU	0	0.225	-0.097	27.657	0.002	0.002	0.000	0.000	0.000	0.000
98	A	51	GLU	-1	-0.952	-0.843	27.423	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	52	ILE	0	0.002	-0.108	27.129	0.006	0.006	0.000	0.000	0.000	0.000
100	A	52	ILE	0	-0.067	0.108	25.782	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	53	TYR	0	0.072	-0.095	26.190	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	53	TYR	0	-0.043	0.131	27.005	0.005	0.005	0.000	0.000	0.000	0.000
103	A	54	ASN	0	0.073	-0.053	26.197	0.005	0.005	0.000	0.000	0.000	0.000
104	A	54	ASN	0	-0.113	0.050	24.335	0.002	0.002	0.000	0.000	0.000	0.000
105	A	55	LEU	0	0.134	-0.104	27.020	0.004	0.004	0.000	0.000	0.000	0.000
106	A	55	LEU	0	-0.120	0.086	28.751	0.002	0.002	0.000	0.000	0.000	0.000
107	A	56	VAL	0	-0.006	-0.136	26.047	0.004	0.004	0.000	0.000	0.000	0.000
108	A	56	VAL	0	-0.009	0.153	23.907	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	57	PRO	0	0.017	-0.115	27.366	0.014	0.014	0.000	0.000	0.000	0.000
110	A	58	ALA	0	0.144	0.028	25.093	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	58	ALA	0	-0.091	0.099	25.570	0.005	0.005	0.000	0.000	0.000	0.000
112	A	59	PHE	0	-0.027	-0.110	22.373	0.009	0.009	0.000	0.000	0.000	0.000
113	A	59	PHE	0	-0.020	0.116	18.885	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	60	ALA	0	0.113	-0.106	20.291	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	60	ALA	0	-0.030	0.123	19.844	0.003	0.003	0.000	0.000	0.000	0.000
116	A	61	PRO	0	-0.059	-0.122	19.680	0.023	0.023	0.000	0.000	0.000	0.000
117	A	62	LYS	0	0.044	0.014	21.416	0.017	0.017	0.000	0.000	0.000	0.000
118	A	62	LYS	1	0.873	1.049	21.226	0.033	0.033	0.000	0.000	0.000	0.000
119	A	63	GLU	0	0.122	-0.099	21.048	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	63	GLU	-1	-0.891	-0.758	23.684	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	64	PRO	0	-0.026	-0.086	18.156	0.019	0.019	0.000	0.000	0.000	0.000
122	A	65	GLY	0	0.020	0.010	20.055	0.037	0.037	0.000	0.000	0.000	0.000
123	A	66	ALA	0	0.192	0.037	21.338	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	66	ALA	0	-0.092	0.101	23.900	0.001	0.001	0.000	0.000	0.000	0.000
125	A	67	GLU	0	0.040	-0.162	18.403	0.024	0.024	0.000	0.000	0.000	0.000
126	A	67	GLU	-1	-0.831	-0.734	15.676	0.120	0.120	0.000	0.000	0.000	0.000
127	A	68	ASN	0	0.048	-0.054	17.454	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	68	ASN	0	-0.112	0.061	16.424	0.041	0.041	0.000	0.000	0.000	0.000
129	A	69	THR	0	0.045	-0.082	18.912	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	69	THR	0	-0.045	0.046	22.378	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	70	THR	0	-0.027	-0.065	22.258	0.027	0.027	0.000	0.000	0.000	0.000
132	A	70	THR	0	0.006	0.090	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	71	VAL	0	0.071	-0.099	24.488	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	71	VAL	0	-0.044	0.120	28.310	0.000	0.000	0.000	0.000	0.000	0.000
135	A	72	THR	0	-0.019	-0.103	26.771	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	72	THR	0	-0.047	0.061	26.598	0.004	0.004	0.000	0.000	0.000	0.000
137	A	73	PRO	0	0.077	-0.064	24.408	0.017	0.017	0.000	0.000	0.000	0.000
138	A	74	ILE	0	0.016	-0.011	23.544	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	74	ILE	0	-0.068	0.096	20.965	0.003	0.003	0.000	0.000	0.000	0.000
140	A	75	PRO	0	-0.061	-0.141	23.295	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	76	GLY	0	0.024	0.002	20.196	0.023	0.023	0.000	0.000	0.000	0.000
142	A	77	ASP	0	0.127	0.029	18.872	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	77	ASP	-1	-0.896	-0.822	20.046	0.104	0.104	0.000	0.000	0.000	0.000
144	A	78	VAL	0	0.037	-0.107	18.347	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	78	VAL	0	-0.076	0.112	17.394	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	79	CYS	0	0.062	-0.148	18.593	0.017	0.017	0.000	0.000	0.000	0.000
147	A	79	CYS	0	-0.091	0.121	21.682	0.015	0.015	0.000	0.000	0.000	0.000
148	A	80	TYR	0	0.192	-0.050	20.184	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	80	TYR	0	-0.165	0.030	19.272	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	81	PHE	0	0.004	-0.137	21.420	0.030	0.030	0.000	0.000	0.000	0.000
151	A	81	PHE	0	-0.051	0.112	25.438	0.006	0.006	0.000	0.000	0.000	0.000
152	A	82	THR	0	0.037	-0.066	24.802	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	82	THR	0	-0.057	0.031	24.308	0.006	0.006	0.000	0.000	0.000	0.000
154	A	83	PHE	0	0.020	-0.082	26.246	0.016	0.016	0.000	0.000	0.000	0.000
155	A	83	PHE	0	-0.049	0.097	28.952	0.002	0.002	0.000	0.000	0.000	0.000
156	A	84	THR	0	0.022	-0.077	29.965	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	84	THR	0	-0.054	0.027	32.237	0.001	0.001	0.000	0.000	0.000	0.000
158	A	85	SER	0	0.071	-0.082	32.848	0.001	0.001	0.000	0.000	0.000	0.000
159	A	85	SER	0	-0.011	0.059	36.238	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	86	ASN	0	0.096	-0.018	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	86	ASN	0	-0.094	0.051	37.236	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	87	ASP	0	0.067	-0.091	34.094	0.005	0.005	0.000	0.000	0.000	0.000
163	A	87	ASP	-1	-0.879	-0.776	33.521	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	88	LEU	0	0.045	-0.101	34.586	0.006	0.006	0.000	0.000	0.000	0.000
165	A	88	LEU	0	-0.042	0.109	31.150	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	89	LYS	0	0.059	-0.088	35.717	0.000	0.000	0.000	0.000	0.000	0.000
167	A	89	LYS	1	0.781	1.016	36.277	0.077	0.077	0.000	0.000	0.000	0.000
168	A	90	THR	0	-0.012	-0.111	39.031	0.002	0.002	0.000	0.000	0.000	0.000
169	A	90	THR	0	0.010	0.083	39.037	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	91	PRO	0	0.039	-0.097	41.356	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	92	SER	0	-0.009	0.014	41.790	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	92	SER	0	-0.027	0.052	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	93	HIS	0	-0.012	-0.117	38.599	0.003	0.003	0.000	0.000	0.000	0.000
174	A	93	HIS	1	0.827	1.051	34.627	0.037	0.037	0.000	0.000	0.000	0.000
175	A	94	GLY	0	0.032	-0.088	39.354	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	95	TYR	0	-0.075	-0.027	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	95	TYR	0	0.028	0.013	33.375	0.001	0.001	0.000	0.000	0.000	0.000
178	A	104	VAL	0	0.105	0.023	36.974	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	104	VAL	0	-0.124	0.082	36.195	0.001	0.001	0.000	0.000	0.000	0.000
180	A	105	GLN	0	0.053	-0.100	33.357	0.002	0.002	0.000	0.000	0.000	0.000
181	A	105	GLN	0	-0.069	0.071	32.639	0.003	0.003	0.000	0.000	0.000	0.000
182	A	106	THR	0	0.060	-0.080	29.097	0.008	0.008	0.000	0.000	0.000	0.000
183	A	106	THR	0	-0.023	0.062	27.410	0.003	0.003	0.000	0.000	0.000	0.000
184	A	107	ILE	0	0.080	-0.075	28.664	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	107	ILE	0	-0.118	0.077	29.187	0.001	0.001	0.000	0.000	0.000	0.000
186	A	108	VAL	0	0.153	-0.082	24.356	0.023	0.023	0.000	0.000	0.000	0.000
187	A	108	VAL	0	-0.099	0.113	22.241	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	109	ASP	0	0.103	-0.102	25.665	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	109	ASP	-1	-0.970	-0.844	26.661	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	110	LEU	0	0.063	-0.114	22.427	0.019	0.019	0.000	0.000	0.000	0.000
191	A	110	LEU	0	-0.115	0.084	20.036	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	111	ALA	0	0.147	-0.101	22.699	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	111	ALA	0	-0.090	0.124	24.201	0.006	0.006	0.000	0.000	0.000	0.000
194	A	112	VAL	0	0.049	-0.122	22.174	0.000	0.000	0.000	0.000	0.000	0.000
195	A	112	VAL	0	-0.070	0.110	21.076	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	113	PHE	0	0.142	-0.081	22.955	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	113	PHE	0	-0.133	0.103	23.341	0.006	0.006	0.000	0.000	0.000	0.000
198	A	114	TYR	0	0.069	-0.121	23.665	0.008	0.008	0.000	0.000	0.000	0.000
199	A	114	TYR	0	-0.071	0.122	25.985	0.001	0.001	0.000	0.000	0.000	0.000
200	A	115	GLY	0	0.032	-0.105	25.922	0.004	0.004	0.000	0.000	0.000	0.000
201	A	116	ARG	0	0.111	0.060	27.451	0.002	0.002	0.000	0.000	0.000	0.000
202	A	116	ARG	1	0.827	1.002	28.221	-0.076	-0.076	0.000	0.000	0.000	0.000
203	A	117	ASN	0	0.088	-0.031	29.211	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	117	ASN	0	-0.132	0.038	32.172	0.008	0.008	0.000	0.000	0.000	0.000
205	A	118	ASN	0	0.112	-0.108	29.780	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	118	ASN	0	-0.014	0.093	27.612	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	119	LEU	0	0.063	-0.083	30.664	0.012	0.012	0.000	0.000	0.000	0.000
208	A	119	LEU	0	-0.077	0.097	31.968	0.001	0.001	0.000	0.000	0.000	0.000
209	A	120	LEU	0	0.136	-0.095	29.361	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	120	LEU	0	-0.138	0.139	26.253	0.001	0.001	0.000	0.000	0.000	0.000
211	A	121	LEU	0	0.134	-0.116	30.774	0.005	0.005	0.000	0.000	0.000	0.000
212	A	121	LEU	0	-0.158	0.087	34.153	0.001	0.001	0.000	0.000	0.000	0.000
213	A	122	ASN	0	0.014	-0.092	34.256	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	122	ASN	0	-0.016	0.093	34.384	0.002	0.002	0.000	0.000	0.000	0.000
215	A	123	GLY	0	0.016	-0.119	36.862	0.004	0.004	0.000	0.000	0.000	0.000
216	A	124	ASP	0	0.070	0.019	38.620	0.001	0.001	0.000	0.000	0.000	0.000
217	A	124	ASP	-1	-0.911	-0.805	37.588	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	125	THR	0	-0.067	-0.130	36.616	0.001	0.001	0.000	0.000	0.000	0.000
219	A	125	THR	0	-0.020	0.099	35.571	0.001	0.001	0.000	0.000	0.000	0.000
220	A	126	GLY	0	0.052	-0.063	36.781	0.006	0.006	0.000	0.000	0.000	0.000
221	A	127	TRP	0	0.087	0.009	32.825	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	127	TRP	0	-0.094	0.078	31.760	0.003	0.003	0.000	0.000	0.000	0.000
223	A	128	VAL	0	0.092	-0.117	30.534	0.003	0.003	0.000	0.000	0.000	0.000
224	A	128	VAL	0	-0.114	0.124	29.104	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	129	PRO	0	-0.001	-0.125	26.297	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	130	GLY	0	0.043	0.025	24.070	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	131	ASN	0	0.071	-0.005	19.930	0.035	0.035	0.000	0.000	0.000	0.000
228	A	131	ASN	0	-0.101	0.056	18.852	0.014	0.014	0.000	0.000	0.000	0.000
229	A	132	VAL	0	0.119	-0.103	18.590	-0.057	-0.057	0.000	0.000	0.000	0.000
230	A	132	VAL	0	-0.078	0.134	17.321	0.003	0.003	0.000	0.000	0.000	0.000
231	A	133	PHE	0	0.088	-0.064	14.757	0.091	0.091	0.000	0.000	0.000	0.000
232	A	133	PHE	0	-0.100	0.068	14.158	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	134	ALA	0	0.152	-0.081	13.323	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	134	ALA	0	-0.084	0.089	13.938	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	135	THR	0	0.045	-0.077	13.852	0.023	0.023	0.000	0.000	0.000	0.000
236	A	135	THR	0	-0.051	0.085	13.351	0.023	0.023	0.000	0.000	0.000	0.000
237	A	136	ILE	0	0.101	-0.109	14.523	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	136	ILE	0	-0.106	0.091	18.211	0.000	0.000	0.000	0.000	0.000	0.000
239	A	137	VAL	0	-0.009	-0.125	14.153	0.060	0.060	0.000	0.000	0.000	0.000
240	A	137	VAL	0	-0.092	0.090	12.364	0.004	0.004	0.000	0.000	0.000	0.000
241	A	138	GLU	0	0.020	-0.152	15.652	0.049	0.049	0.000	0.000	0.000	0.000
242	A	138	GLU	-1	-0.854	-0.767	14.061	-0.417	-0.417	0.000	0.000	0.000	0.000
243	A	139	GLY	0	0.055	-0.051	17.775	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	140	LEU	0	0.131	0.010	21.032	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	140	LEU	0	-0.079	0.105	20.772	0.003	0.003	0.000	0.000	0.000	0.000
246	A	141	ASP	0	0.067	-0.118	22.342	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	141	ASP	-1	-1.018	-0.847	25.283	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	142	GLU	0	0.040	-0.149	25.067	0.012	0.012	0.000	0.000	0.000	0.000
249	A	142	GLU	-1	-0.902	-0.808	24.304	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	143	MET	0	0.131	-0.082	24.033	0.000	0.000	0.000	0.000	0.000	0.000
251	A	143	MET	0	-0.098	0.097	22.710	0.005	0.005	0.000	0.000	0.000	0.000
252	A	144	ALA	0	0.105	-0.099	25.437	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	144	ALA	0	-0.074	0.107	26.601	0.004	0.004	0.000	0.000	0.000	0.000
254	A	145	ALA	0	0.039	-0.123	27.667	0.007	0.007	0.000	0.000	0.000	0.000
255	A	145	ALA	0	-0.070	0.112	29.885	0.000	0.000	0.000	0.000	0.000	0.000
256	A	146	ALA	0	0.092	-0.093	29.013	0.010	0.010	0.000	0.000	0.000	0.000
257	A	146	ALA	0	-0.054	0.101	28.164	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	147	CYS	0	0.070	-0.141	29.103	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	147	CYS	0	-0.140	0.077	27.307	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	148	GLN	0	0.085	-0.092	30.208	0.002	0.002	0.000	0.000	0.000	0.000
261	A	148	GLN	0	-0.094	0.099	32.032	0.000	0.000	0.000	0.000	0.000	0.000
262	A	149	ASP	0	0.076	-0.092	33.049	0.008	0.008	0.000	0.000	0.000	0.000
263	A	149	ASP	-1	-0.900	-0.794	33.394	-0.086	-0.086	0.000	0.000	0.000	0.000
264	A	150	ILE	0	0.049	-0.080	32.784	0.001	0.001	0.000	0.000	0.000	0.000
265	A	150	ILE	0	-0.071	0.073	29.983	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	151	TRP	0	0.020	-0.093	34.095	0.000	0.000	0.000	0.000	0.000	0.000
267	A	151	TRP	0	-0.106	0.062	34.571	0.004	0.004	0.000	0.000	0.000	0.000
268	A	152	MET	0	0.012	-0.152	35.943	0.002	0.002	0.000	0.000	0.000	0.000
269	A	152	MET	0	-0.109	0.108	37.905	0.002	0.002	0.000	0.000	0.000	0.000
270	A	153	GLY	0	-0.007	-0.096	37.433	0.003	0.003	0.000	0.000	0.000	0.000
271	A	154	GLY	0	-0.053	-0.017	37.548	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	155	ALA	0	0.155	0.002	34.506	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	155	ALA	0	-0.054	0.119	33.950	0.001	0.001	0.000	0.000	0.000	0.000
274	A	156	ARG	0	0.010	-0.106	34.986	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	156	ARG	1	0.912	1.072	38.975	0.080	0.080	0.000	0.000	0.000	0.000
276	A	157	ASP	0	0.077	-0.040	35.481	0.000	0.000	0.000	0.000	0.000	0.000
277	A	157	ASP	-1	-0.943	-0.846	36.219	-0.108	-0.108	0.000	0.000	0.000	0.000
278	A	158	GLU	0	0.149	-0.095	32.117	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	158	GLU	-1	-0.860	-0.794	30.164	-0.155	-0.155	0.000	0.000	0.000	0.000
280	A	159	THR	0	0.020	-0.103	29.210	0.011	0.011	0.000	0.000	0.000	0.000
281	A	159	THR	0	-0.034	0.090	27.185	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	160	LEU	0	0.169	-0.076	25.822	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	160	LEU	0	-0.149	0.091	23.606	0.005	0.005	0.000	0.000	0.000	0.000
284	A	161	THR	0	-0.001	-0.120	23.020	0.006	0.006	0.000	0.000	0.000	0.000
285	A	161	THR	0	-0.070	0.048	21.352	0.005	0.005	0.000	0.000	0.000	0.000
286	A	162	PHE	0	0.094	-0.073	19.119	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	162	PHE	0	-0.101	0.094	18.220	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	163	SER	0	0.074	-0.091	17.116	0.003	0.003	0.000	0.000	0.000	0.000
289	A	163	SER	0	0.003	0.101	17.530	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	164	ARG	0	0.083	-0.095	12.983	0.025	0.025	0.000	0.000	0.000	0.000
291	A	164	ARG	1	0.796	1.030	12.081	0.937	0.937	0.000	0.000	0.000	0.000
292	A	165	ALA	0	0.069	-0.098	11.945	0.121	0.121	0.000	0.000	0.000	0.000
293	A	165	ALA	0	-0.090	0.100	11.458	0.016	0.016	0.000	0.000	0.000	0.000
294	A	166	GLU	0	-0.112	-0.164	10.026	-0.331	-0.331	0.000	0.000	0.000	0.000
295	A	166	GLU	-1	-0.903	-0.927	13.267	-1.114	-1.114	0.000	0.000	0.000	0.000

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