FMO DATABASE

FMODB ID: 85M5Y

Calculation Name: 4NZZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NZZ

Chain ID: B

ChEMBL ID:

UniProt ID: G9BEX6

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4610479.358757
FMO2-HF: Nuclear repulsion	4492631.848029
FMO2-HF: Total energy	-117847.510728
FMO2-MP2: Total energy	-118192.381691

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-12.329	-5.666	13.284	-7.201	-12.745	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.011

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	B	3	LYS	1	0.953	0.970	2.066	-3.043	-0.070	4.224	-2.776	-4.421	0.011
4	B	4	GLN	0	0.024	0.031	5.057	-0.090	-0.016	-0.001	-0.007	-0.066	0.000
5	B	5	TYR	0	-0.003	-0.011	8.569	0.211	0.211	0.000	0.000	0.000	0.000
6	B	6	ILE	0	0.000	-0.001	11.864	-0.088	-0.088	0.000	0.000	0.000	0.000
7	B	7	ASN	0	-0.093	-0.049	14.148	0.081	0.081	0.000	0.000	0.000	0.000
8	B	8	VAL	0	0.043	0.021	17.260	0.000	0.000	0.000	0.000	0.000	0.000
9	B	9	ASN	0	-0.027	-0.017	19.743	0.007	0.007	0.000	0.000	0.000	0.000
10	B	10	GLY	0	-0.032	-0.009	22.989	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.052	-0.026	19.117	0.010	0.010	0.000	0.000	0.000	0.000
12	B	12	ASN	0	-0.023	0.009	16.244	-0.047	-0.047	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.004	-0.007	14.048	0.034	0.034	0.000	0.000	0.000	0.000
14	B	14	HIS	0	-0.002	-0.020	6.649	-0.353	-0.353	0.000	0.000	0.000	0.000
15	B	15	TYR	0	-0.014	-0.013	7.375	0.183	0.183	0.000	0.000	0.000	0.000
16	B	16	ILE	0	-0.014	-0.005	2.457	0.455	-1.878	6.173	-0.955	-2.885	-0.004
17	B	17	SER	0	-0.001	0.005	3.193	-0.100	0.478	0.025	-0.150	-0.453	0.000
18	B	18	LYS	1	0.916	0.946	2.555	-14.314	-9.556	2.837	-3.157	-4.438	-0.025
19	B	19	GLY	0	0.078	0.050	3.754	0.007	0.193	0.010	-0.070	-0.125	-0.001
20	B	20	GLN	0	-0.049	-0.030	6.912	-0.293	-0.293	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.050	0.036	10.277	0.101	0.101	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.874	-0.944	13.653	0.057	0.057	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.018	0.027	11.161	0.037	0.037	0.000	0.000	0.000	0.000
24	B	24	MET	0	-0.023	0.000	11.068	0.083	0.083	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.011	0.009	10.554	0.011	0.011	0.000	0.000	0.000	0.000
26	B	26	PHE	0	0.014	-0.015	9.239	0.058	0.058	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.002	-0.008	12.125	-0.018	-0.018	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.010	0.008	12.758	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.023	-0.004	14.851	-0.062	-0.062	0.000	0.000	0.000	0.000
30	B	30	PHE	0	-0.035	0.013	17.236	0.018	0.018	0.000	0.000	0.000	0.000
31	B	31	PRO	0	-0.029	-0.013	18.513	0.001	0.001	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.794	-0.910	13.869	0.424	0.424	0.000	0.000	0.000	0.000
33	B	33	PHE	0	0.028	-0.014	7.895	-0.022	-0.022	0.000	0.000	0.000	0.000
34	B	34	SER	0	-0.007	-0.018	7.461	0.234	0.234	0.000	0.000	0.000	0.000
35	B	35	HIS	0	-0.038	-0.024	6.364	0.548	0.548	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.050	-0.018	7.794	0.099	0.099	0.000	0.000	0.000	0.000
37	B	37	TRP	0	-0.013	-0.019	8.532	-0.074	-0.074	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.851	0.942	6.097	-1.012	-1.012	0.000	0.000	0.000	0.000
39	B	39	HIS	0	0.051	0.009	7.077	0.194	0.194	0.000	0.000	0.000	0.000
40	B	40	GLN	0	-0.009	-0.012	9.942	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	41	ILE	0	-0.028	-0.005	3.507	-0.550	-0.123	0.016	-0.086	-0.357	-0.001
42	B	42	ASP	-1	-0.934	-0.982	5.495	3.686	3.686	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.959	-0.953	7.375	0.795	0.795	0.000	0.000	0.000	0.000
44	B	44	PHE	0	-0.001	-0.017	10.040	-0.101	-0.101	0.000	0.000	0.000	0.000
45	B	45	SER	0	-0.072	-0.031	6.380	0.130	0.130	0.000	0.000	0.000	0.000
46	B	46	ASN	0	-0.051	-0.038	8.427	-0.057	-0.057	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.918	-0.947	10.905	0.431	0.431	0.000	0.000	0.000	0.000
48	B	48	PHE	0	-0.036	-0.010	11.218	-0.112	-0.112	0.000	0.000	0.000	0.000
49	B	49	HIS	0	-0.021	-0.013	7.427	-0.118	-0.118	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.029	-0.013	5.659	0.162	0.162	0.000	0.000	0.000	0.000
51	B	51	VAL	0	0.017	0.001	6.032	-0.388	-0.388	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.006	0.002	6.783	0.181	0.181	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.011	0.009	8.335	0.002	0.002	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.743	-0.852	10.103	0.540	0.540	0.000	0.000	0.000	0.000
55	B	55	LEU	0	0.015	0.028	12.516	-0.106	-0.106	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.890	0.922	16.211	0.037	0.037	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.008	-0.020	18.574	0.028	0.028	0.000	0.000	0.000	0.000
58	B	58	TYR	0	0.001	0.002	14.551	0.013	0.013	0.000	0.000	0.000	0.000
59	B	59	ASN	0	0.007	-0.010	8.883	-0.073	-0.073	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.008	-0.004	8.983	-0.046	-0.046	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.008	-0.019	12.924	-0.103	-0.103	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.857	-0.912	14.943	-0.181	-0.181	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.773	0.911	16.334	0.114	0.114	0.000	0.000	0.000	0.000
64	B	64	PRO	0	0.020	0.038	21.225	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	SER	0	0.030	0.016	24.450	0.016	0.016	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.025	0.015	27.745	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.025	-0.008	28.719	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.872	-0.930	29.576	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.054	-0.017	25.675	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	70	TYR	0	-0.044	-0.058	21.994	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.910	-0.947	26.177	0.014	0.014	0.000	0.000	0.000	0.000
72	B	72	ILE	0	-0.011	-0.016	25.456	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.835	-0.922	26.354	0.011	0.011	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.008	0.008	24.194	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.017	-0.015	21.776	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	76	VAL	0	0.002	-0.010	21.723	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.763	-0.852	22.826	-0.068	-0.068	0.000	0.000	0.000	0.000
78	B	78	ASP	-1	-0.797	-0.871	18.914	-0.075	-0.075	0.000	0.000	0.000	0.000
79	B	79	ILE	0	-0.056	-0.023	17.104	-0.020	-0.020	0.000	0.000	0.000	0.000
80	B	80	ARG	1	0.846	0.924	18.671	0.050	0.050	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.002	-0.030	20.459	-0.042	-0.042	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.015	0.006	13.872	-0.040	-0.040	0.000	0.000	0.000	0.000
83	B	83	ILE	0	-0.031	-0.014	15.862	-0.045	-0.045	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.829	-0.916	17.199	-0.138	-0.138	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.024	-0.001	17.540	-0.023	-0.023	0.000	0.000	0.000	0.000
86	B	86	LEU	0	-0.093	-0.045	11.639	-0.076	-0.076	0.000	0.000	0.000	0.000
87	B	87	GLY	0	-0.064	-0.026	14.818	-0.031	-0.031	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.062	-0.019	13.034	0.003	0.003	0.000	0.000	0.000	0.000
89	B	89	SER	0	0.023	-0.002	18.578	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.029	-0.014	20.078	0.009	0.009	0.000	0.000	0.000	0.000
91	B	91	CYS	0	-0.052	-0.011	15.589	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	92	THR	0	-0.021	0.000	15.597	0.013	0.013	0.000	0.000	0.000	0.000
93	B	93	LEU	0	0.016	0.011	15.276	0.012	0.012	0.000	0.000	0.000	0.000
94	B	94	VAL	0	0.002	0.000	13.952	0.011	0.011	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.002	0.009	15.248	0.017	0.017	0.000	0.000	0.000	0.000
96	B	96	HIS	0	0.000	-0.020	16.654	0.036	0.036	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.715	-0.819	18.628	0.214	0.214	0.000	0.000	0.000	0.000
98	B	98	TRP	0	-0.019	-0.045	20.868	-0.021	-0.021	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.059	0.034	18.095	-0.028	-0.028	0.000	0.000	0.000	0.000
100	B	100	ALA	0	0.000	-0.002	19.115	-0.013	-0.013	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.015	0.008	21.597	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.004	-0.008	20.394	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.021	0.006	20.705	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	104	TRP	0	0.021	-0.013	21.464	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	105	THR	0	-0.041	-0.028	24.724	-0.012	-0.012	0.000	0.000	0.000	0.000
106	B	106	PHE	0	0.011	-0.001	21.203	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	107	ALA	0	0.017	0.007	23.454	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	108	TYR	0	-0.057	-0.044	24.930	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.899	0.970	27.680	-0.030	-0.030	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.036	0.000	24.930	-0.010	-0.010	0.000	0.000	0.000	0.000
111	B	111	PRO	0	0.022	0.018	25.165	0.003	0.003	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.893	-0.961	25.618	0.019	0.019	0.000	0.000	0.000	0.000
113	B	113	TYR	0	-0.057	-0.043	21.189	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.064	-0.034	20.432	0.007	0.007	0.000	0.000	0.000	0.000
115	B	115	GLN	0	-0.025	-0.009	19.405	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.921	0.953	20.300	-0.171	-0.171	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.021	0.024	19.989	0.004	0.004	0.000	0.000	0.000	0.000
118	B	118	ILE	0	-0.008	-0.001	16.991	0.003	0.003	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.004	0.002	18.856	0.017	0.017	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.032	0.005	16.552	0.011	0.011	0.000	0.000	0.000	0.000
121	B	121	ASN	0	-0.030	-0.009	20.976	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.038	0.010	22.037	0.018	0.018	0.000	0.000	0.000	0.000
123	B	123	PRO	0	-0.067	-0.009	24.303	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	124	HIS	0	0.086	0.052	26.791	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.000	-0.007	27.740	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.048	0.003	30.627	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	127	THR	0	-0.015	-0.014	31.826	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.052	0.033	30.606	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.005	0.016	32.742	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.803	0.884	35.711	-0.104	-0.104	0.000	0.000	0.000	0.000
131	B	131	GLU	-1	-0.773	-0.887	34.498	0.097	0.097	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.037	-0.014	33.741	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	133	ARG	1	0.833	0.918	37.155	-0.069	-0.069	0.000	0.000	0.000	0.000
134	B	134	THR	0	-0.091	-0.043	40.021	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASN	0	0.022	0.031	36.943	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.891	0.924	38.899	-0.065	-0.065	0.000	0.000	0.000	0.000
137	B	137	ASN	0	0.018	0.007	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	GLN	0	0.054	0.038	31.156	0.009	0.009	0.000	0.000	0.000	0.000
139	B	139	GLN	0	0.002	-0.008	34.672	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	LYS	1	0.975	0.992	35.944	-0.103	-0.103	0.000	0.000	0.000	0.000
141	B	141	ALA	0	-0.035	-0.003	31.671	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	SER	0	0.035	0.006	31.500	0.010	0.010	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.926	-0.953	32.573	0.076	0.076	0.000	0.000	0.000	0.000
144	B	144	TYR	0	-0.012	-0.010	26.148	-0.009	-0.009	0.000	0.000	0.000	0.000
145	B	145	MET	0	0.030	0.025	27.923	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.953	0.977	31.253	-0.057	-0.057	0.000	0.000	0.000	0.000
147	B	147	TRP	0	-0.104	-0.063	29.372	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.035	0.008	25.635	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	149	GLN	0	-0.066	-0.038	30.908	-0.013	-0.013	0.000	0.000	0.000	0.000
150	B	150	LYS	1	0.919	0.969	33.474	-0.055	-0.055	0.000	0.000	0.000	0.000
151	B	151	GLN	0	0.040	-0.004	32.745	0.004	0.004	0.000	0.000	0.000	0.000
152	B	152	GLU	-1	-0.916	-0.941	32.566	0.049	0.049	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.012	-0.003	28.046	0.001	0.001	0.000	0.000	0.000	0.000
154	B	154	GLN	0	-0.005	-0.008	26.020	0.008	0.008	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.782	-0.892	27.077	0.037	0.037	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.073	-0.032	27.747	0.006	0.006	0.000	0.000	0.000	0.000
157	B	157	MET	0	-0.064	-0.032	24.018	0.011	0.011	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.787	-0.892	23.612	0.037	0.037	0.000	0.000	0.000	0.000
159	B	159	ARG	1	0.839	0.936	24.949	-0.052	-0.052	0.000	0.000	0.000	0.000
160	B	160	ASP	-1	-0.964	-0.992	26.687	0.075	0.075	0.000	0.000	0.000	0.000
161	B	161	ASN	0	0.047	0.028	21.186	0.005	0.005	0.000	0.000	0.000	0.000
162	B	162	PHE	0	0.085	0.055	19.736	0.023	0.023	0.000	0.000	0.000	0.000
163	B	163	SER	0	-0.014	0.004	22.630	0.023	0.023	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.016	-0.006	24.900	0.012	0.012	0.000	0.000	0.000	0.000
165	B	165	LEU	0	0.045	0.010	19.717	0.008	0.008	0.000	0.000	0.000	0.000
166	B	166	ARG	1	0.835	0.894	20.201	-0.090	-0.090	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.915	0.965	21.604	-0.092	-0.092	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.047	-0.014	21.898	0.006	0.006	0.000	0.000	0.000	0.000
169	B	169	VAL	0	0.033	0.010	16.673	0.009	0.009	0.000	0.000	0.000	0.000
170	B	170	ILE	0	-0.020	0.005	16.141	0.026	0.026	0.000	0.000	0.000	0.000
171	B	171	ASP	-1	-0.901	-0.956	19.225	0.183	0.183	0.000	0.000	0.000	0.000
172	B	172	PRO	0	-0.064	-0.039	21.887	0.003	0.003	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.059	0.019	18.530	0.006	0.006	0.000	0.000	0.000	0.000
174	B	174	VAL	0	0.007	0.004	18.371	0.017	0.017	0.000	0.000	0.000	0.000
175	B	175	LYS	1	0.885	0.947	20.102	-0.175	-0.175	0.000	0.000	0.000	0.000
176	B	176	LYS	1	0.899	0.936	21.826	-0.271	-0.271	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.010	0.024	20.124	0.004	0.004	0.000	0.000	0.000	0.000
178	B	178	TYR	0	-0.013	0.005	16.101	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.059	-0.008	13.639	0.079	0.079	0.000	0.000	0.000	0.000
180	B	180	THR	0	-0.009	-0.010	12.074	-0.088	-0.088	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.019	-0.008	14.310	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	182	ASP	-1	-0.868	-0.934	9.726	0.252	0.252	0.000	0.000	0.000	0.000
183	B	183	ASP	-1	-0.812	-0.902	9.894	0.849	0.849	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.012	-0.009	11.167	-0.019	-0.019	0.000	0.000	0.000	0.000
185	B	185	GLN	0	-0.011	-0.001	11.889	-0.031	-0.031	0.000	0.000	0.000	0.000
186	B	186	ALA	0	0.002	0.005	8.238	-0.046	-0.046	0.000	0.000	0.000	0.000
187	B	187	TYR	0	-0.044	-0.056	10.087	0.031	0.031	0.000	0.000	0.000	0.000
188	B	188	MET	0	-0.035	0.005	12.802	-0.035	-0.035	0.000	0.000	0.000	0.000
189	B	189	ASN	0	0.024	0.002	10.576	-0.051	-0.051	0.000	0.000	0.000	0.000
190	B	190	SER	0	-0.082	-0.035	11.336	-0.037	-0.037	0.000	0.000	0.000	0.000
191	B	191	TRP	0	-0.031	-0.047	12.883	-0.032	-0.032	0.000	0.000	0.000	0.000
192	B	192	GLU	-1	-0.951	-0.965	16.041	-0.013	-0.013	0.000	0.000	0.000	0.000
193	B	193	ASN	0	-0.050	-0.013	12.170	-0.054	-0.054	0.000	0.000	0.000	0.000
194	B	194	GLY	0	0.005	-0.017	15.854	-0.024	-0.024	0.000	0.000	0.000	0.000
195	B	195	SER	0	0.029	0.017	17.052	-0.010	-0.010	0.000	0.000	0.000	0.000
196	B	196	VAL	0	0.078	0.023	20.713	0.013	0.013	0.000	0.000	0.000	0.000
197	B	197	LEU	0	-0.011	0.004	22.518	0.006	0.006	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.021	-0.015	21.399	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	MET	0	-0.029	-0.003	18.817	0.002	0.002	0.000	0.000	0.000	0.000
200	B	200	LEU	0	-0.024	-0.014	22.073	0.008	0.008	0.000	0.000	0.000	0.000
201	B	201	SER	0	-0.062	-0.044	25.566	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	202	TYR	0	-0.006	0.000	19.953	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	203	TYR	0	0.012	-0.010	23.459	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	204	ARG	1	0.843	0.943	28.367	-0.044	-0.044	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.006	0.013	28.733	-0.009	-0.009	0.000	0.000	0.000	0.000
206	B	206	LEU	0	-0.052	-0.016	28.601	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	207	LYS	1	0.945	0.981	32.114	-0.033	-0.033	0.000	0.000	0.000	0.000
208	B	208	ILE	0	0.038	0.020	32.392	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	PHE	0	-0.010	-0.010	33.037	0.002	0.002	0.000	0.000	0.000	0.000
210	B	210	THR	0	-0.022	-0.013	38.736	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	211	GLU	-1	-0.871	-0.926	41.824	0.040	0.040	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.882	-0.953	43.705	0.033	0.033	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.878	-0.941	38.647	0.038	0.038	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.039	-0.017	37.822	0.003	0.003	0.000	0.000	0.000	0.000
215	B	215	ARG	1	0.862	0.914	40.104	-0.034	-0.034	0.000	0.000	0.000	0.000
216	B	216	ARG	1	0.796	0.912	34.454	-0.052	-0.052	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.927	0.962	38.248	-0.045	-0.045	0.000	0.000	0.000	0.000
218	B	218	SER	0	0.021	0.003	32.936	0.004	0.004	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.045	-0.027	28.509	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	220	PHE	0	-0.007	-0.012	26.960	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.011	-0.004	31.829	0.004	0.004	0.000	0.000	0.000	0.000
222	B	222	LEU	0	-0.020	-0.006	29.862	0.000	0.000	0.000	0.000	0.000	0.000
223	B	223	GLU	-1	-0.919	-0.947	33.979	0.024	0.024	0.000	0.000	0.000	0.000
224	B	224	GLU	-1	-0.879	-0.929	32.785	0.037	0.037	0.000	0.000	0.000	0.000
225	B	225	GLU	-1	-0.924	-0.976	34.180	0.054	0.054	0.000	0.000	0.000	0.000
226	B	226	VAL	0	-0.036	-0.026	34.013	0.005	0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.023	0.007	26.103	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.005	-0.033	30.767	0.010	0.010	0.000	0.000	0.000	0.000
229	B	229	ILE	0	-0.017	0.015	23.909	0.000	0.000	0.000	0.000	0.000	0.000
230	B	230	PRO	0	-0.041	-0.020	24.943	0.005	0.005	0.000	0.000	0.000	0.000
231	B	231	VAL	0	0.023	0.015	24.152	0.009	0.009	0.000	0.000	0.000	0.000
232	B	232	GLN	0	0.000	0.000	21.964	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.000	-0.002	22.734	0.012	0.012	0.000	0.000	0.000	0.000
234	B	234	ILE	0	-0.041	-0.024	19.293	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	235	TRP	0	0.034	0.008	22.334	0.016	0.016	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.014	0.001	24.004	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	237	ASN	0	0.006	-0.021	24.973	-0.014	-0.014	0.000	0.000	0.000	0.000
238	B	238	GLN	0	-0.038	-0.012	27.619	-0.022	-0.022	0.000	0.000	0.000	0.000
239	B	239	ASP	-1	-0.763	-0.848	25.445	0.218	0.218	0.000	0.000	0.000	0.000
240	B	240	PRO	0	-0.038	-0.012	26.345	-0.014	-0.014	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.068	-0.059	26.212	-0.012	-0.012	0.000	0.000	0.000	0.000
242	B	242	PHE	0	-0.033	-0.012	24.995	-0.012	-0.012	0.000	0.000	0.000	0.000
243	B	243	MET	0	-0.004	0.005	29.176	0.005	0.005	0.000	0.000	0.000	0.000
244	B	244	PRO	0	0.045	0.020	31.335	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	GLU	-1	-0.802	-0.906	32.349	0.125	0.125	0.000	0.000	0.000	0.000
246	B	246	ASN	0	-0.132	-0.079	30.539	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.022	-0.013	28.151	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.921	-0.948	32.126	0.116	0.116	0.000	0.000	0.000	0.000
249	B	249	GLY	0	0.012	-0.002	35.874	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	250	ILE	0	0.019	0.013	29.271	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.904	-0.967	33.295	0.114	0.114	0.000	0.000	0.000	0.000
252	B	252	GLU	-1	-1.008	-0.987	34.534	0.069	0.069	0.000	0.000	0.000	0.000
253	B	253	TYR	0	-0.025	-0.019	32.985	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	254	VAL	0	-0.026	-0.016	28.443	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	255	PRO	0	0.034	0.030	31.729	0.007	0.007	0.000	0.000	0.000	0.000
256	B	256	ASN	0	-0.052	-0.021	29.012	0.009	0.009	0.000	0.000	0.000	0.000
257	B	257	ILE	0	0.039	0.022	27.630	0.010	0.010	0.000	0.000	0.000	0.000
258	B	258	SER	0	-0.056	-0.018	26.558	-0.003	-0.003	0.000	0.000	0.000	0.000
259	B	259	VAL	0	0.007	-0.001	26.781	0.012	0.012	0.000	0.000	0.000	0.000
260	B	260	HIS	0	-0.072	-0.036	24.542	-0.015	-0.015	0.000	0.000	0.000	0.000
261	B	261	ARG	1	0.949	0.970	25.813	-0.154	-0.154	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.036	0.024	22.194	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	263	ALA	0	-0.006	-0.010	26.436	-0.008	-0.008	0.000	0.000	0.000	0.000
264	B	264	GLU	-1	-0.975	-0.993	27.063	0.223	0.223	0.000	0.000	0.000	0.000
265	B	265	ALA	0	-0.015	0.000	22.500	0.018	0.018	0.000	0.000	0.000	0.000
266	B	266	SER	0	-0.074	-0.049	23.294	-0.026	-0.026	0.000	0.000	0.000	0.000
267	B	267	HIS	1	0.844	0.876	20.941	-0.246	-0.246	0.000	0.000	0.000	0.000
268	B	268	ALA	0	-0.005	0.015	17.204	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	269	PRO	0	0.079	0.020	18.081	0.047	0.047	0.000	0.000	0.000	0.000
270	B	270	GLN	0	0.031	0.026	13.704	-0.031	-0.031	0.000	0.000	0.000	0.000
271	B	271	HIS	0	0.061	0.034	12.919	0.153	0.153	0.000	0.000	0.000	0.000
272	B	272	GLU	-1	-0.868	-0.908	14.823	0.331	0.331	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.895	0.941	18.361	-0.364	-0.364	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.051	0.037	14.209	-0.024	-0.024	0.000	0.000	0.000	0.000
275	B	275	GLN	0	0.039	0.015	16.167	-0.017	-0.017	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.858	-0.923	18.222	0.307	0.307	0.000	0.000	0.000	0.000
277	B	277	VAL	0	-0.005	-0.007	16.573	-0.026	-0.026	0.000	0.000	0.000	0.000
278	B	278	ASN	0	0.079	0.025	13.101	-0.054	-0.054	0.000	0.000	0.000	0.000
279	B	279	ASN	0	0.008	0.000	16.930	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.028	-0.004	20.279	-0.033	-0.033	0.000	0.000	0.000	0.000
281	B	281	MET	0	-0.029	-0.010	13.796	-0.015	-0.015	0.000	0.000	0.000	0.000
282	B	282	TRP	0	0.028	-0.001	14.636	-0.089	-0.089	0.000	0.000	0.000	0.000
283	B	283	ASN	0	-0.120	-0.047	19.377	-0.052	-0.052	0.000	0.000	0.000	0.000
284	B	284	PHE	0	-0.013	-0.012	20.520	-0.028	-0.028	0.000	0.000	0.000	0.000
285	B	285	LEU	0	-0.026	-0.019	16.339	-0.031	-0.031	0.000	0.000	0.000	0.000
286	B	286	ASN	0	-0.014	0.001	20.770	-0.022	-0.022	0.000	0.000	0.000	0.000
287	B	287	LYS	1	0.888	0.968	23.095	-0.212	-0.212	0.000	0.000	0.000	0.000

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