FMO DATABASE

FMODB ID: 39YJL

Calculation Name: 1MZA-A-Xray372

Preferred Name: Granzyme K

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1MZA

Chain ID: A

ChEMBL ID: CHEMBL4930

UniProt ID: P49863

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2967692.966065
FMO2-HF: Nuclear repulsion	2874752.491085
FMO2-HF: Total energy	-92940.47498
FMO2-MP2: Total energy	-93206.494186

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:14:MET)

Summations of interaction energy for fragment #1(A:14: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.
0.817	3.294	-0.033	-1.367	-1.076	-0.001

Interaction energy analysis for fragmet #1(A:14:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.051

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	16	ILE	0	-0.036	-0.005	3.807	0.340	2.817	-0.033	-1.367	-1.076	-0.001
4	A	17	ILE	0	-0.017	-0.019	6.513	0.803	0.803	0.000	0.000	0.000	0.000
5	A	18	GLY	0	0.034	0.020	8.851	-0.181	-0.181	0.000	0.000	0.000	0.000
6	A	19	GLY	0	0.006	0.006	12.545	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.871	0.936	14.125	-0.319	-0.319	0.000	0.000	0.000	0.000
8	A	21	GLU	-1	-0.775	-0.873	15.737	0.118	0.118	0.000	0.000	0.000	0.000
9	A	22	VAL	0	-0.061	-0.019	19.220	0.021	0.021	0.000	0.000	0.000	0.000
10	A	23	SER	0	0.049	0.022	21.679	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	24	PRO	0	0.045	0.027	24.189	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	25	HIS	0	0.015	0.016	27.180	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	26	SER	0	-0.042	-0.031	25.497	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.807	0.887	22.114	-0.147	-0.147	0.000	0.000	0.000	0.000
15	A	28	PRO	0	0.018	0.001	28.342	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	29	PHE	0	0.006	0.005	27.161	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	30	MET	0	-0.066	-0.017	27.099	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.002	0.006	30.762	0.000	0.000	0.000	0.000	0.000	0.000
19	A	32	SER	0	-0.017	-0.023	31.303	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	33	ILE	0	-0.006	-0.020	32.560	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	34	GLN	0	0.011	-0.018	33.102	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	35	TYR	0	0.052	0.028	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	37	GLY	0	0.001	0.005	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	38	GLY	0	0.002	0.008	37.791	0.001	0.001	0.000	0.000	0.000	0.000
25	A	39	HIS	0	0.019	0.021	33.498	0.002	0.002	0.000	0.000	0.000	0.000
26	A	40	HIS	0	-0.015	0.011	27.818	0.001	0.001	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.035	-0.028	31.115	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	42	CYS	0	-0.126	-0.060	29.632	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.062	0.063	28.749	0.007	0.007	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.053	0.020	29.729	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	45	VAL	0	-0.037	-0.008	30.535	0.008	0.008	0.000	0.000	0.000	0.000
32	A	46	LEU	0	0.005	0.029	33.047	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	47	ILE	0	-0.036	-0.034	35.699	0.004	0.004	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.811	-0.925	37.938	0.016	0.016	0.000	0.000	0.000	0.000
35	A	49	PRO	0	0.030	0.015	41.120	0.000	0.000	0.000	0.000	0.000	0.000
36	A	50	GLN	0	0.015	0.025	43.141	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	51	TRP	0	0.028	0.013	41.084	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	52	VAL	0	0.029	0.010	35.390	0.004	0.004	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.061	-0.024	34.137	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	54	THR	0	0.030	-0.004	32.573	0.002	0.002	0.000	0.000	0.000	0.000
41	A	55	ALA	0	0.037	0.029	31.118	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	56	ALA	0	0.002	-0.008	33.240	0.002	0.002	0.000	0.000	0.000	0.000
43	A	57	HIS	0	0.016	-0.005	30.984	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	59	GLN	0	0.020	0.024	34.698	0.002	0.002	0.000	0.000	0.000	0.000
45	A	60	TYR	0	0.028	0.001	37.461	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	60	ARG	1	0.849	0.903	39.278	0.036	0.036	0.000	0.000	0.000	0.000
47	A	60	PHE	0	-0.003	0.013	38.831	0.000	0.000	0.000	0.000	0.000	0.000
48	A	60	THR	0	0.015	0.011	42.341	0.001	0.001	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.962	0.992	44.865	0.015	0.015	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.017	-0.002	46.529	0.002	0.002	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.019	-0.017	41.090	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.015	0.002	42.105	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.012	0.025	40.660	0.002	0.002	0.000	0.000	0.000	0.000
54	A	65	THR	0	-0.021	-0.021	39.601	0.001	0.001	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.000	-0.004	36.219	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.011	0.008	34.770	0.001	0.001	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.008	-0.014	34.556	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.037	0.017	34.009	0.000	0.000	0.000	0.000	0.000	0.000
59	A	70	ALA	0	-0.013	-0.002	31.931	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	HIS	0	-0.083	-0.053	23.847	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.044	-0.036	27.290	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	LEU	0	0.010	-0.006	27.753	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.069	-0.054	29.519	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.889	0.946	27.963	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.027	0.023	33.062	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.707	-0.878	30.926	0.075	0.075	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.026	0.009	35.774	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.059	-0.027	34.654	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	LYS	1	0.809	0.907	32.835	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.049	-0.032	37.383	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.033	0.013	38.928	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.039	-0.007	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.811	-0.893	41.761	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	ILE	0	-0.024	-0.006	39.193	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.801	0.903	43.726	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	87	LYS	1	0.959	0.967	45.239	0.003	0.003	0.000	0.000	0.000	0.000
77	A	88	PHE	0	0.022	0.010	39.184	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	ILE	0	-0.023	-0.013	42.256	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	90	PRO	0	0.064	0.019	39.924	0.001	0.001	0.000	0.000	0.000	0.000
80	A	91	PHE	0	-0.019	-0.016	39.522	0.001	0.001	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.029	0.006	41.241	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	ARG	0	0.022	0.035	37.255	0.001	0.001	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.020	0.015	43.541	0.001	0.001	0.000	0.000	0.000	0.000
84	A	95	THR	0	0.010	-0.003	41.167	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.115	-0.081	40.114	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.808	-0.904	37.970	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.043	-0.016	32.926	0.003	0.003	0.000	0.000	0.000	0.000
88	A	99	GLN	0	0.004	-0.002	29.047	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	SER	0	0.063	0.026	32.823	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.030	-0.004	35.444	0.006	0.006	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.703	-0.843	31.561	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.067	-0.032	33.166	0.003	0.003	0.000	0.000	0.000	0.000
93	A	104	MET	0	-0.024	-0.008	35.493	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.023	0.013	37.266	0.003	0.003	0.000	0.000	0.000	0.000
95	A	106	VAL	0	-0.001	-0.010	38.068	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.858	0.948	40.843	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.016	-0.002	40.139	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	GLN	0	-0.025	-0.021	44.209	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	THR	0	0.045	0.012	46.146	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ALA	0	-0.033	-0.025	45.527	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ALA	0	-0.006	0.005	41.050	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.941	0.972	42.994	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	114	LEU	0	0.037	0.020	40.335	0.002	0.002	0.000	0.000	0.000	0.000
104	A	115	ASN	0	0.007	-0.007	38.436	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.969	0.972	35.842	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	117	HIS	0	0.033	0.019	33.048	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.024	0.014	34.430	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.951	0.975	34.430	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	120	MET	0	0.020	0.025	35.881	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.051	-0.032	30.174	0.005	0.005	0.000	0.000	0.000	0.000
111	A	122	HIS	0	0.036	0.013	34.639	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.012	0.013	34.111	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.850	0.931	30.937	0.008	0.008	0.000	0.000	0.000	0.000
114	A	125	SER	0	0.034	0.014	34.453	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.975	0.962	36.361	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.009	0.014	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.034	0.023	31.863	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.006	-0.020	24.762	0.007	0.007	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.965	0.996	24.161	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	132	SER	0	0.056	0.035	23.003	0.005	0.005	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.000	-0.011	19.516	0.004	0.004	0.000	0.000	0.000	0.000
122	A	134	THR	0	-0.124	-0.075	19.409	0.020	0.020	0.000	0.000	0.000	0.000
123	A	135	LYS	1	0.994	1.010	15.986	-0.253	-0.253	0.000	0.000	0.000	0.000
124	A	136	CYS	0	-0.044	-0.030	18.679	0.002	0.002	0.000	0.000	0.000	0.000
125	A	137	LYN	0	0.002	-0.003	17.003	0.024	0.024	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.018	0.022	19.718	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.032	-0.017	20.695	0.024	0.024	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.038	0.001	23.111	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	141	TRP	0	0.003	0.002	23.251	0.012	0.012	0.000	0.000	0.000	0.000
130	A	142	GLY	0	-0.025	0.005	22.243	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	143	ALA	0	-0.022	-0.018	21.250	0.019	0.019	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.010	-0.036	16.057	0.004	0.004	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.889	-0.917	16.221	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	146	PRO	0	0.015	-0.028	16.987	0.020	0.020	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.893	-0.931	19.995	-0.182	-0.182	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.043	-0.006	21.991	0.015	0.015	0.000	0.000	0.000	0.000
137	A	148	LEU	0	0.022	-0.009	23.614	0.003	0.003	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.813	0.895	25.900	0.022	0.022	0.000	0.000	0.000	0.000
139	A	151	PRO	0	0.012	0.009	24.610	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	152	SER	0	0.006	0.008	21.248	0.008	0.008	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.730	-0.834	23.170	0.060	0.060	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.037	-0.028	22.182	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.010	0.010	23.096	0.001	0.001	0.000	0.000	0.000	0.000
144	A	156	ARG	1	0.912	0.952	16.470	-0.154	-0.154	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.818	-0.901	18.162	0.195	0.195	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.016	0.016	15.630	0.052	0.052	0.000	0.000	0.000	0.000
147	A	159	THR	0	-0.005	-0.010	13.083	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.004	0.011	14.536	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.023	-0.017	14.845	0.035	0.035	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.042	-0.013	17.456	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.074	0.036	17.441	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	164	SER	0	-0.016	-0.015	21.326	0.017	0.017	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.905	0.929	24.503	0.066	0.066	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.949	0.978	26.553	0.124	0.124	0.000	0.000	0.000	0.000
155	A	167	LEU	0	0.004	0.012	19.948	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	CYS	0	0.028	0.051	22.305	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	169	ASN	0	0.007	-0.003	24.510	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.054	-0.025	24.341	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	GLN	0	0.074	0.019	26.645	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	170	SER	0	0.007	0.017	21.777	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.035	-0.020	17.903	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	172	TYR	0	0.061	-0.004	22.942	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.010	0.009	26.696	0.010	0.010	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.058	-0.032	29.280	0.007	0.007	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.954	-0.951	30.676	-0.096	-0.096	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.076	0.032	28.426	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	175	PHE	0	-0.003	0.004	29.763	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.015	-0.005	26.884	0.010	0.010	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.051	0.019	30.310	0.004	0.004	0.000	0.000	0.000	0.000
170	A	178	LYS	1	0.941	0.948	31.750	0.041	0.041	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.836	-0.894	33.123	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	180	MET	0	0.003	0.024	29.517	0.005	0.005	0.000	0.000	0.000	0.000
173	A	181	VAL	0	-0.028	-0.021	24.546	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.013	-0.013	19.721	0.008	0.008	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.063	0.035	16.636	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.778	-0.879	10.613	-0.476	-0.476	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.023	-0.013	10.056	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.962	0.989	10.461	1.051	1.051	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.005	-0.009	13.095	0.025	0.025	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.050	-0.028	11.815	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	188	LYS	1	0.786	0.876	15.566	0.141	0.141	0.000	0.000	0.000	0.000
182	A	189	ASP	-1	-0.822	-0.923	12.887	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.073	-0.014	15.779	0.026	0.026	0.000	0.000	0.000	0.000
184	A	191	CYS	0	0.003	0.022	18.221	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.979	0.990	21.189	0.061	0.061	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.021	0.020	24.709	0.012	0.012	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.819	-0.905	22.893	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.009	0.010	24.916	0.006	0.006	0.000	0.000	0.000	0.000
189	A	196	GLY	0	0.019	-0.012	27.751	0.008	0.008	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.014	0.025	26.891	0.006	0.006	0.000	0.000	0.000	0.000
191	A	198	PRO	0	-0.043	-0.018	26.455	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.001	0.013	22.334	0.009	0.009	0.000	0.000	0.000	0.000
193	A	200	ILE	0	-0.021	-0.031	23.919	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.936	0.961	23.405	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	207	GLY	0	0.040	0.016	25.769	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	208	VAL	0	-0.024	0.007	27.737	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	209	PHE	0	0.048	0.019	28.008	0.001	0.001	0.000	0.000	0.000	0.000
198	A	210	HIS	0	0.025	-0.014	27.275	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.010	0.000	27.230	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	212	ILE	0	0.035	0.038	28.235	0.009	0.009	0.000	0.000	0.000	0.000
201	A	213	VAL	0	-0.015	0.013	24.270	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	214	SER	0	0.013	0.005	26.880	0.002	0.002	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.004	-0.018	27.057	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	216	GLY	0	-0.039	-0.015	28.688	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	217	HIS	0	0.001	0.007	24.057	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.897	-0.948	21.843	-0.184	-0.184	0.000	0.000	0.000	0.000
207	A	221	GLY	0	0.045	0.015	15.235	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	222	VAL	0	0.039	0.032	16.264	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.000	-0.014	14.728	0.015	0.015	0.000	0.000	0.000	0.000
210	A	223	THR	0	-0.078	-0.053	16.302	0.030	0.030	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.931	0.986	18.651	0.339	0.339	0.000	0.000	0.000	0.000
212	A	225	PRO	0	-0.025	0.017	18.715	0.013	0.013	0.000	0.000	0.000	0.000
213	A	226	GLY	0	0.024	0.019	19.624	0.015	0.015	0.000	0.000	0.000	0.000
214	A	227	ILE	0	0.016	-0.004	21.537	0.001	0.001	0.000	0.000	0.000	0.000
215	A	228	TYR	0	0.001	-0.003	20.912	0.009	0.009	0.000	0.000	0.000	0.000
216	A	229	THR	0	0.003	-0.016	26.865	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	230	LEU	0	-0.039	-0.018	28.780	0.009	0.009	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.077	0.039	31.099	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	THR	0	-0.070	-0.039	33.877	0.006	0.006	0.000	0.000	0.000	0.000
220	A	232	LYS	1	0.872	0.911	36.151	0.004	0.004	0.000	0.000	0.000	0.000
221	A	233	LYS	1	0.864	0.957	38.198	0.038	0.038	0.000	0.000	0.000	0.000
222	A	234	TYR	0	0.012	-0.014	34.946	0.000	0.000	0.000	0.000	0.000	0.000
223	A	235	GLN	0	0.016	0.016	36.348	0.003	0.003	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.014	0.000	40.148	0.003	0.003	0.000	0.000	0.000	0.000
225	A	237	TRP	0	0.027	0.034	38.042	0.001	0.001	0.000	0.000	0.000	0.000
226	A	238	ILE	0	0.006	-0.016	37.496	0.001	0.001	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.945	0.971	42.157	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	240	SER	0	-0.033	-0.025	44.913	0.001	0.001	0.000	0.000	0.000	0.000
229	A	241	ASN	0	-0.044	-0.032	44.657	0.000	0.000	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.072	-0.014	42.494	0.001	0.001	0.000	0.000	0.000	0.000
231	A	243	VAL	0	0.007	0.021	46.569	0.002	0.002	0.000	0.000	0.000	0.000
232	A	244	PRO	0	-0.023	-0.015	50.378	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	245	PRO	0	-0.027	-0.034	48.035	0.000	0.000	0.000	0.000	0.000	0.000
234	A	246	HIS	0	0.047	0.033	51.093	0.001	0.001	0.000	0.000	0.000	0.000
235	A	247	THR	0	-0.030	-0.027	54.029	0.001	0.001	0.000	0.000	0.000	0.000
236	A	248	ASN	0	0.043	0.048	56.667	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:MET)