FMO DATABASE

FMODB ID: 53V4Z

Calculation Name: 4U7U-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U7U

Chain ID: K

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2552850.160057
FMO2-HF: Nuclear repulsion	2466165.67523
FMO2-HF: Total energy	-86684.484826
FMO2-MP2: Total energy	-86935.64092

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(K:1:MET)

Summations of interaction energy for fragment #1(K: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.
-7.615	-3.285	4.546	-3.129	-5.746	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.026

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	K	3	SER	0	0.026	0.013	3.874	1.830	3.348	-0.016	-0.748	-0.754	0.001
4	K	4	TYR	0	-0.044	-0.045	3.818	-0.624	-0.408	-0.001	-0.027	-0.188	0.000
5	K	5	LEU	0	0.011	0.016	9.422	0.141	0.141	0.000	0.000	0.000	0.000
6	K	6	ILE	0	-0.025	-0.021	11.354	0.008	0.008	0.000	0.000	0.000	0.000
7	K	7	LEU	0	0.004	0.002	15.014	-0.011	-0.011	0.000	0.000	0.000	0.000
8	K	8	ARG	1	0.855	0.918	18.442	-0.033	-0.033	0.000	0.000	0.000	0.000
9	K	9	LEU	0	-0.030	-0.015	21.200	-0.017	-0.017	0.000	0.000	0.000	0.000
10	K	10	ALA	0	0.061	0.030	23.830	0.011	0.011	0.000	0.000	0.000	0.000
11	K	11	GLY	0	0.060	0.023	27.038	-0.009	-0.009	0.000	0.000	0.000	0.000
12	K	12	PRO	0	-0.028	-0.003	30.698	0.005	0.005	0.000	0.000	0.000	0.000
13	K	13	MET	0	0.003	0.002	33.237	0.004	0.004	0.000	0.000	0.000	0.000
14	K	14	GLN	0	-0.024	-0.023	26.161	-0.013	-0.013	0.000	0.000	0.000	0.000
15	K	15	ALA	0	-0.011	-0.010	29.910	0.005	0.005	0.000	0.000	0.000	0.000
16	K	16	TRP	0	0.003	0.018	25.321	-0.016	-0.016	0.000	0.000	0.000	0.000
17	K	17	GLY	0	0.010	0.013	28.255	0.006	0.006	0.000	0.000	0.000	0.000
18	K	18	GLN	0	0.011	-0.001	28.349	0.001	0.001	0.000	0.000	0.000	0.000
19	K	19	PRO	0	0.000	-0.018	29.296	-0.003	-0.003	0.000	0.000	0.000	0.000
20	K	20	THR	0	-0.008	-0.017	32.227	0.004	0.004	0.000	0.000	0.000	0.000
21	K	21	PHE	0	-0.040	-0.024	34.656	-0.005	-0.005	0.000	0.000	0.000	0.000
22	K	22	GLU	-1	-0.770	-0.834	38.774	-0.023	-0.023	0.000	0.000	0.000	0.000
23	K	23	GLY	0	0.039	0.019	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
24	K	24	THR	0	-0.010	-0.018	39.265	0.001	0.001	0.000	0.000	0.000	0.000
25	K	25	ARG	1	0.781	0.881	35.481	0.033	0.033	0.000	0.000	0.000	0.000
26	K	26	PRO	0	0.052	0.005	33.540	0.000	0.000	0.000	0.000	0.000	0.000
27	K	27	THR	0	-0.050	-0.019	30.057	-0.008	-0.008	0.000	0.000	0.000	0.000
28	K	28	GLY	0	0.013	0.021	27.680	0.005	0.005	0.000	0.000	0.000	0.000
29	K	29	ARG	1	0.966	0.955	26.651	-0.026	-0.026	0.000	0.000	0.000	0.000
30	K	30	PHE	0	0.012	0.013	20.039	0.011	0.011	0.000	0.000	0.000	0.000
31	K	31	PRO	0	-0.026	-0.011	21.133	-0.006	-0.006	0.000	0.000	0.000	0.000
32	K	32	THR	0	0.047	0.034	21.391	-0.006	-0.006	0.000	0.000	0.000	0.000
33	K	33	ARG	1	0.727	0.818	15.587	0.282	0.282	0.000	0.000	0.000	0.000
34	K	34	SER	0	-0.008	-0.028	20.454	-0.012	-0.012	0.000	0.000	0.000	0.000
35	K	35	GLY	0	-0.030	-0.003	23.607	-0.004	-0.004	0.000	0.000	0.000	0.000
36	K	36	LEU	0	-0.011	-0.005	17.819	0.000	0.000	0.000	0.000	0.000	0.000
37	K	37	LEU	0	0.015	0.013	18.426	-0.009	-0.009	0.000	0.000	0.000	0.000
38	K	38	GLY	0	-0.011	-0.004	21.562	-0.005	-0.005	0.000	0.000	0.000	0.000
39	K	39	LEU	0	-0.030	-0.011	22.588	0.003	0.003	0.000	0.000	0.000	0.000
40	K	40	LEU	0	0.049	0.017	17.648	0.001	0.001	0.000	0.000	0.000	0.000
41	K	41	GLY	0	0.010	0.001	22.326	-0.007	-0.007	0.000	0.000	0.000	0.000
42	K	42	ALA	0	-0.046	0.001	25.015	0.011	0.011	0.000	0.000	0.000	0.000
43	K	43	CYS	0	-0.054	-0.034	23.728	0.010	0.010	0.000	0.000	0.000	0.000
44	K	44	LEU	0	0.052	0.023	21.257	0.003	0.003	0.000	0.000	0.000	0.000
45	K	45	GLY	0	-0.044	-0.023	25.680	0.010	0.010	0.000	0.000	0.000	0.000
46	K	46	ILE	0	-0.007	-0.005	24.259	0.001	0.001	0.000	0.000	0.000	0.000
47	K	47	GLN	0	-0.041	-0.025	28.911	0.010	0.010	0.000	0.000	0.000	0.000
48	K	48	ARG	1	0.931	0.938	30.732	0.081	0.081	0.000	0.000	0.000	0.000
49	K	49	ASP	-1	-0.840	-0.907	32.024	-0.110	-0.110	0.000	0.000	0.000	0.000
50	K	50	ASP	-1	-0.786	-0.819	29.132	-0.174	-0.174	0.000	0.000	0.000	0.000
51	K	51	THR	0	0.000	-0.030	28.295	-0.013	-0.013	0.000	0.000	0.000	0.000
52	K	52	SER	0	0.020	-0.001	26.775	-0.006	-0.006	0.000	0.000	0.000	0.000
53	K	53	SER	0	-0.017	-0.047	24.638	-0.026	-0.026	0.000	0.000	0.000	0.000
54	K	54	LEU	0	-0.067	-0.034	23.514	-0.016	-0.016	0.000	0.000	0.000	0.000
55	K	55	GLN	0	-0.063	-0.044	22.780	0.005	0.005	0.000	0.000	0.000	0.000
56	K	56	ALA	0	0.033	0.033	20.615	-0.023	-0.023	0.000	0.000	0.000	0.000
57	K	57	LEU	0	-0.013	0.009	18.805	-0.044	-0.044	0.000	0.000	0.000	0.000
58	K	58	SER	0	-0.036	-0.032	17.966	-0.038	-0.038	0.000	0.000	0.000	0.000
59	K	59	GLU	-1	-0.837	-0.910	17.082	-0.282	-0.282	0.000	0.000	0.000	0.000
60	K	60	SER	0	-0.003	-0.003	14.821	-0.071	-0.071	0.000	0.000	0.000	0.000
61	K	61	VAL	0	-0.017	0.002	13.278	-0.110	-0.110	0.000	0.000	0.000	0.000
62	K	62	GLN	0	-0.047	-0.021	10.819	-0.026	-0.026	0.000	0.000	0.000	0.000
63	K	63	PHE	0	0.026	-0.001	12.337	-0.025	-0.025	0.000	0.000	0.000	0.000
64	K	64	ALA	0	-0.019	-0.016	11.385	0.009	0.009	0.000	0.000	0.000	0.000
65	K	65	VAL	0	-0.002	-0.001	13.398	0.018	0.018	0.000	0.000	0.000	0.000
66	K	66	ARG	1	0.811	0.905	16.569	-0.161	-0.161	0.000	0.000	0.000	0.000
67	K	67	CYS	0	-0.032	-0.015	18.140	-0.026	-0.026	0.000	0.000	0.000	0.000
68	K	68	ASP	-1	-0.732	-0.835	21.139	0.108	0.108	0.000	0.000	0.000	0.000
69	K	69	GLU	-1	-0.845	-0.909	23.598	0.072	0.072	0.000	0.000	0.000	0.000
70	K	70	LEU	0	0.024	0.025	27.103	0.006	0.006	0.000	0.000	0.000	0.000
71	K	71	ILE	0	-0.020	-0.024	28.979	0.004	0.004	0.000	0.000	0.000	0.000
72	K	72	LEU	0	-0.001	0.001	31.709	-0.003	-0.003	0.000	0.000	0.000	0.000
73	K	73	ASP	-1	-0.892	-0.940	35.021	0.042	0.042	0.000	0.000	0.000	0.000
74	K	74	ASP	-1	-0.886	-0.939	34.534	0.065	0.065	0.000	0.000	0.000	0.000
75	K	75	ARG	1	0.802	0.899	35.614	-0.057	-0.057	0.000	0.000	0.000	0.000
76	K	76	ARG	1	0.891	0.931	27.860	-0.107	-0.107	0.000	0.000	0.000	0.000
77	K	77	VAL	0	-0.001	-0.001	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
78	K	78	SER	0	-0.021	-0.024	31.025	0.000	0.000	0.000	0.000	0.000	0.000
79	K	79	VAL	0	-0.038	-0.014	27.871	-0.005	-0.005	0.000	0.000	0.000	0.000
80	K	80	THR	0	0.018	0.021	31.253	-0.001	-0.001	0.000	0.000	0.000	0.000
81	K	81	GLY	0	-0.010	-0.015	33.469	-0.003	-0.003	0.000	0.000	0.000	0.000
82	K	82	LEU	0	0.002	0.012	35.699	0.001	0.001	0.000	0.000	0.000	0.000
83	K	83	ARG	1	0.941	0.958	37.797	0.000	0.000	0.000	0.000	0.000	0.000
84	K	84	ASP	-1	-0.838	-0.917	40.247	-0.016	-0.016	0.000	0.000	0.000	0.000
85	K	85	TYR	0	-0.035	-0.035	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
86	K	86	HIS	0	0.018	0.005	41.645	-0.002	-0.002	0.000	0.000	0.000	0.000
87	K	87	THR	0	0.015	0.013	44.855	-0.002	-0.002	0.000	0.000	0.000	0.000
88	K	88	VAL	0	-0.044	-0.021	45.527	-0.002	-0.002	0.000	0.000	0.000	0.000
89	K	89	LEU	0	0.047	0.023	48.663	0.001	0.001	0.000	0.000	0.000	0.000
90	K	90	GLY	0	0.046	0.035	51.519	-0.001	-0.001	0.000	0.000	0.000	0.000
91	K	91	ALA	0	-0.056	-0.017	48.619	-0.002	-0.002	0.000	0.000	0.000	0.000
92	K	92	ARG	1	0.916	0.950	42.726	0.043	0.043	0.000	0.000	0.000	0.000
93	K	93	GLU	-1	-0.819	-0.890	49.585	-0.024	-0.024	0.000	0.000	0.000	0.000
94	K	94	ASP	-1	-0.865	-0.916	49.973	-0.030	-0.030	0.000	0.000	0.000	0.000
95	K	95	TYR	0	-0.059	-0.051	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
96	K	96	ARG	1	0.942	0.961	47.433	0.040	0.040	0.000	0.000	0.000	0.000
97	K	97	GLY	0	0.019	0.012	50.385	0.002	0.002	0.000	0.000	0.000	0.000
98	K	98	LEU	0	0.002	-0.005	52.379	-0.001	-0.001	0.000	0.000	0.000	0.000
99	K	99	LYS	1	0.815	0.919	54.901	0.027	0.027	0.000	0.000	0.000	0.000
100	K	100	SER	0	0.016	-0.015	53.373	-0.002	-0.002	0.000	0.000	0.000	0.000
101	K	101	HIS	0	-0.009	0.000	50.564	0.000	0.000	0.000	0.000	0.000	0.000
102	K	102	GLU	-1	-0.893	-0.939	54.111	-0.019	-0.019	0.000	0.000	0.000	0.000
103	K	103	THR	0	0.005	-0.016	52.892	0.000	0.000	0.000	0.000	0.000	0.000
104	K	104	ILE	0	-0.026	0.000	46.961	0.000	0.000	0.000	0.000	0.000	0.000
105	K	105	GLN	0	0.026	0.016	47.815	0.001	0.001	0.000	0.000	0.000	0.000
106	K	106	THR	0	-0.049	-0.020	42.275	-0.002	-0.002	0.000	0.000	0.000	0.000
107	K	107	TRP	0	-0.009	-0.003	42.200	0.001	0.001	0.000	0.000	0.000	0.000
108	K	108	ARG	1	0.835	0.924	38.091	0.027	0.027	0.000	0.000	0.000	0.000
109	K	109	GLU	-1	-0.845	-0.923	35.337	-0.003	-0.003	0.000	0.000	0.000	0.000
110	K	110	TYR	0	-0.030	-0.010	33.793	-0.008	-0.008	0.000	0.000	0.000	0.000
111	K	111	LEU	0	-0.010	0.009	28.330	0.004	0.004	0.000	0.000	0.000	0.000
112	K	112	CYS	0	-0.019	-0.026	32.396	-0.007	-0.007	0.000	0.000	0.000	0.000
113	K	113	ASP	-1	-0.829	-0.919	32.358	0.027	0.027	0.000	0.000	0.000	0.000
114	K	114	ALA	0	-0.043	-0.005	27.887	0.006	0.006	0.000	0.000	0.000	0.000
115	K	115	SER	0	0.007	-0.014	24.059	-0.011	-0.011	0.000	0.000	0.000	0.000
116	K	116	PHE	0	-0.004	-0.003	20.998	0.005	0.005	0.000	0.000	0.000	0.000
117	K	117	THR	0	0.001	-0.008	16.641	-0.009	-0.009	0.000	0.000	0.000	0.000
118	K	118	VAL	0	-0.047	-0.027	15.765	0.012	0.012	0.000	0.000	0.000	0.000
119	K	119	ALA	0	0.025	0.026	10.700	0.002	0.002	0.000	0.000	0.000	0.000
120	K	120	LEU	0	-0.015	-0.012	11.904	-0.027	-0.027	0.000	0.000	0.000	0.000
121	K	121	TRP	0	-0.004	-0.016	7.632	0.046	0.046	0.000	0.000	0.000	0.000
122	K	122	LEU	0	0.014	0.010	9.233	0.132	0.132	0.000	0.000	0.000	0.000
123	K	123	THR	0	-0.015	-0.019	8.520	-0.286	-0.286	0.000	0.000	0.000	0.000
124	K	124	PRO	0	-0.039	-0.037	8.237	-0.052	-0.052	0.000	0.000	0.000	0.000
125	K	125	HIS	0	-0.014	-0.003	10.404	0.042	0.042	0.000	0.000	0.000	0.000
126	K	126	ALA	0	-0.026	0.007	12.943	0.079	0.079	0.000	0.000	0.000	0.000
127	K	127	THR	0	-0.041	-0.022	14.672	0.022	0.022	0.000	0.000	0.000	0.000
128	K	128	MET	0	-0.011	0.004	16.535	0.046	0.046	0.000	0.000	0.000	0.000
129	K	129	VAL	0	0.016	-0.005	14.721	-0.105	-0.105	0.000	0.000	0.000	0.000
130	K	130	ILE	0	0.040	0.012	10.306	0.080	0.080	0.000	0.000	0.000	0.000
131	K	131	SER	0	0.035	0.014	14.333	0.070	0.070	0.000	0.000	0.000	0.000
132	K	132	GLU	-1	-0.880	-0.938	16.320	-0.337	-0.337	0.000	0.000	0.000	0.000
133	K	133	LEU	0	0.001	0.000	15.240	0.050	0.050	0.000	0.000	0.000	0.000
134	K	134	GLU	-1	-0.844	-0.925	14.881	-0.253	-0.253	0.000	0.000	0.000	0.000
135	K	135	LYS	1	0.951	0.971	18.212	0.260	0.260	0.000	0.000	0.000	0.000
136	K	136	ALA	0	-0.008	-0.005	21.252	0.026	0.026	0.000	0.000	0.000	0.000
137	K	137	VAL	0	-0.021	-0.020	19.947	0.024	0.024	0.000	0.000	0.000	0.000
138	K	138	LEU	0	-0.041	-0.013	19.894	0.023	0.023	0.000	0.000	0.000	0.000
139	K	139	LYS	1	0.855	0.928	23.688	0.134	0.134	0.000	0.000	0.000	0.000
140	K	140	PRO	0	0.001	0.034	26.548	-0.008	-0.008	0.000	0.000	0.000	0.000
141	K	141	ARG	1	0.916	0.953	27.817	0.152	0.152	0.000	0.000	0.000	0.000
142	K	142	TYR	0	-0.044	-0.006	29.869	0.009	0.009	0.000	0.000	0.000	0.000
143	K	143	THR	0	-0.002	-0.010	30.131	-0.002	-0.002	0.000	0.000	0.000	0.000
144	K	144	PRO	0	0.058	0.041	27.083	0.000	0.000	0.000	0.000	0.000	0.000
145	K	145	TYR	0	-0.055	-0.031	28.437	0.007	0.007	0.000	0.000	0.000	0.000
146	K	146	LEU	0	-0.004	0.016	26.072	-0.009	-0.009	0.000	0.000	0.000	0.000
147	K	147	GLY	0	0.037	0.028	28.387	0.008	0.008	0.000	0.000	0.000	0.000
148	K	148	ARG	1	0.794	0.866	29.255	0.026	0.026	0.000	0.000	0.000	0.000
149	K	149	ARG	1	0.929	0.948	32.968	0.071	0.071	0.000	0.000	0.000	0.000
150	K	150	SER	0	0.001	0.004	34.664	-0.001	-0.001	0.000	0.000	0.000	0.000
151	K	151	CYS	0	-0.058	-0.007	31.866	0.006	0.006	0.000	0.000	0.000	0.000
152	K	152	PRO	0	0.051	0.011	31.519	-0.006	-0.006	0.000	0.000	0.000	0.000
153	K	153	LEU	0	-0.003	0.005	25.993	0.003	0.003	0.000	0.000	0.000	0.000
154	K	154	THR	0	-0.022	-0.024	29.699	-0.002	-0.002	0.000	0.000	0.000	0.000
155	K	155	HIS	0	-0.030	-0.023	22.923	0.016	0.016	0.000	0.000	0.000	0.000
156	K	156	PRO	0	-0.004	-0.003	24.308	-0.008	-0.008	0.000	0.000	0.000	0.000
157	K	157	LEU	0	0.055	0.046	21.818	0.008	0.008	0.000	0.000	0.000	0.000
158	K	158	PHE	0	0.015	0.007	16.555	0.004	0.004	0.000	0.000	0.000	0.000
159	K	159	LEU	0	-0.044	-0.018	18.245	0.014	0.014	0.000	0.000	0.000	0.000
160	K	160	GLY	0	0.026	0.000	15.657	0.025	0.025	0.000	0.000	0.000	0.000
161	K	161	THR	0	-0.029	-0.006	12.134	-0.048	-0.048	0.000	0.000	0.000	0.000
162	K	162	CYS	0	-0.067	-0.019	9.033	0.137	0.137	0.000	0.000	0.000	0.000
163	K	163	GLN	0	0.027	-0.002	3.419	-1.611	-1.378	0.010	-0.120	-0.123	0.000
164	K	164	ALA	0	-0.028	0.001	4.316	-0.411	0.057	0.005	-0.138	-0.334	0.000
165	K	165	SER	0	0.063	0.002	2.204	-2.189	0.159	3.845	-3.001	-3.191	-0.012
166	K	166	ASP	-1	-0.857	-0.894	2.766	-1.415	-1.889	0.704	0.906	-1.137	-0.009
167	K	167	PRO	0	0.055	0.026	5.460	0.336	0.336	0.000	0.000	0.000	0.000
168	K	168	GLN	0	0.018	0.004	8.082	0.132	0.132	0.000	0.000	0.000	0.000
169	K	169	LYS	1	0.922	0.963	7.062	-1.289	-1.289	0.000	0.000	0.000	0.000
170	K	170	ALA	0	0.035	0.020	7.738	0.077	0.077	0.000	0.000	0.000	0.000
171	K	171	LEU	0	0.015	-0.009	9.437	-0.081	-0.081	0.000	0.000	0.000	0.000
172	K	172	LEU	0	-0.050	-0.030	12.153	-0.035	-0.035	0.000	0.000	0.000	0.000
173	K	173	ASN	0	-0.085	-0.026	10.133	-0.021	-0.021	0.000	0.000	0.000	0.000
174	K	174	TYR	0	0.018	0.011	12.519	-0.092	-0.092	0.000	0.000	0.000	0.000
175	K	175	GLU	-1	-0.791	-0.873	17.124	0.192	0.192	0.000	0.000	0.000	0.000
176	K	176	PRO	0	-0.079	-0.033	20.568	-0.023	-0.023	0.000	0.000	0.000	0.000
177	K	177	VAL	0	0.002	-0.021	17.448	0.002	0.002	0.000	0.000	0.000	0.000
178	K	178	GLY	0	-0.010	-0.008	19.123	-0.018	-0.018	0.000	0.000	0.000	0.000
179	K	179	GLY	0	0.005	0.012	20.933	-0.009	-0.009	0.000	0.000	0.000	0.000
180	K	180	ASP	-1	-0.847	-0.931	19.086	0.166	0.166	0.000	0.000	0.000	0.000
181	K	181	ILE	0	-0.030	-0.023	13.283	-0.017	-0.017	0.000	0.000	0.000	0.000
182	K	182	TYR	0	-0.021	0.004	16.177	0.007	0.007	0.000	0.000	0.000	0.000
183	K	183	SER	0	-0.008	-0.038	10.342	-0.049	-0.049	0.000	0.000	0.000	0.000
184	K	184	GLU	-1	-0.756	-0.869	12.110	-0.284	-0.284	0.000	0.000	0.000	0.000
185	K	185	GLU	-1	-0.823	-0.856	5.068	-1.726	-1.705	-0.001	-0.001	-0.019	0.000
186	K	186	SER	0	-0.013	0.009	9.407	0.109	0.109	0.000	0.000	0.000	0.000
187	K	187	VAL	0	0.039	0.010	7.978	-0.046	-0.046	0.000	0.000	0.000	0.000
188	K	188	THR	0	0.019	-0.003	8.493	-0.068	-0.068	0.000	0.000	0.000	0.000
189	K	189	GLY	0	0.006	0.021	11.022	-0.036	-0.036	0.000	0.000	0.000	0.000
190	K	190	HIS	0	-0.046	-0.024	12.530	-0.088	-0.088	0.000	0.000	0.000	0.000
191	K	191	HIS	0	0.032	0.010	14.883	-0.057	-0.057	0.000	0.000	0.000	0.000
192	K	192	LEU	0	-0.025	0.006	17.203	-0.028	-0.028	0.000	0.000	0.000	0.000
193	K	193	LYS	1	0.889	0.925	16.142	-0.005	-0.005	0.000	0.000	0.000	0.000
194	K	194	PHE	0	-0.016	-0.005	19.185	0.006	0.006	0.000	0.000	0.000	0.000
195	K	195	THR	0	-0.013	-0.021	20.891	-0.015	-0.015	0.000	0.000	0.000	0.000
196	K	196	ALA	0	-0.002	0.008	22.141	0.004	0.004	0.000	0.000	0.000	0.000
197	K	197	ARG	1	0.850	0.899	24.095	0.048	0.048	0.000	0.000	0.000	0.000
198	K	198	ASP	-1	-0.768	-0.863	21.597	-0.084	-0.084	0.000	0.000	0.000	0.000
199	K	199	GLU	-1	-0.754	-0.864	20.179	-0.199	-0.199	0.000	0.000	0.000	0.000
200	K	200	PRO	0	-0.010	0.005	22.638	0.017	0.017	0.000	0.000	0.000	0.000
201	K	201	MET	0	-0.005	-0.004	25.112	-0.011	-0.011	0.000	0.000	0.000	0.000
202	K	202	ILE	0	0.003	0.007	23.219	0.010	0.010	0.000	0.000	0.000	0.000
203	K	203	THR	0	0.014	0.010	27.504	0.005	0.005	0.000	0.000	0.000	0.000
204	K	204	LEU	0	-0.042	-0.017	30.030	0.009	0.009	0.000	0.000	0.000	0.000
205	K	205	PRO	0	0.064	0.018	31.698	0.002	0.002	0.000	0.000	0.000	0.000
206	K	206	ARG	1	0.884	0.932	30.958	0.082	0.082	0.000	0.000	0.000	0.000
207	K	207	GLN	0	0.038	0.042	31.583	0.009	0.009	0.000	0.000	0.000	0.000
208	K	208	PHE	0	-0.007	-0.001	26.604	-0.008	-0.008	0.000	0.000	0.000	0.000
209	K	209	ALA	0	0.026	0.015	24.812	0.011	0.011	0.000	0.000	0.000	0.000
210	K	210	SER	0	-0.020	-0.022	24.788	-0.002	-0.002	0.000	0.000	0.000	0.000
211	K	211	ARG	1	0.866	0.933	16.387	0.112	0.112	0.000	0.000	0.000	0.000
212	K	212	GLU	-1	-0.817	-0.891	18.467	0.021	0.021	0.000	0.000	0.000	0.000
213	K	213	TRP	0	-0.043	0.005	15.668	-0.034	-0.034	0.000	0.000	0.000	0.000
214	K	214	TYR	0	0.027	0.004	12.988	0.019	0.019	0.000	0.000	0.000	0.000
215	K	215	VAL	0	-0.019	-0.020	15.288	-0.013	-0.013	0.000	0.000	0.000	0.000
216	K	216	ILE	0	-0.009	0.003	11.967	0.022	0.022	0.000	0.000	0.000	0.000
217	K	217	LYS	1	0.922	0.964	15.462	-0.156	-0.156	0.000	0.000	0.000	0.000
218	K	218	GLY	0	-0.041	-0.015	18.055	0.040	0.040	0.000	0.000	0.000	0.000

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