FMO DATABASE

FMODB ID: 6NRYZ

Calculation Name: 4NRX-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NRX

Chain ID: H

ChEMBL ID:

UniProt ID: Q9QQN5

Base Structure: X-ray

Registration Date: 2023-06-26

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2437680.4948
FMO2-HF: Nuclear repulsion	2350349.073762
FMO2-HF: Total energy	-87331.421039
FMO2-MP2: Total energy	-87585.93252

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(H:1:GLN)

Summations of interaction energy for fragment #1(H:1:GLN)

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.
-3.735	-1.264	0.031	-0.927	-1.574	0.005

Interaction energy analysis for fragmet #1(H:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	H	3	GLN	0	-0.007	-0.002	3.105	-3.563	-1.259	0.033	-0.875	-1.462	0.005
4	H	4	LEU	0	-0.022	-0.016	5.823	0.246	0.246	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.031	0.016	9.242	0.010	0.010	0.000	0.000	0.000	0.000
6	H	6	GLN	0	-0.013	-0.026	11.599	-0.030	-0.030	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.045	0.025	15.127	0.028	0.028	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.021	-0.027	18.373	-0.021	-0.021	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.022	-0.020	20.300	-0.009	-0.009	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.905	-0.950	22.846	0.097	0.097	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.022	-0.019	26.217	-0.012	-0.012	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.910	0.972	29.334	-0.061	-0.061	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.936	0.960	32.162	-0.042	-0.042	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.006	-0.012	35.215	0.002	0.002	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.022	0.002	36.567	0.001	0.001	0.000	0.000	0.000	0.000
16	H	16	GLU	-1	-0.874	-0.926	33.716	0.052	0.052	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.012	0.018	32.164	-0.002	-0.002	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.025	-0.023	26.068	0.002	0.002	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.945	0.978	23.950	-0.114	-0.114	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.003	0.029	20.918	0.008	0.008	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.009	-0.024	18.513	0.009	0.009	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.026	-0.020	13.700	-0.012	-0.012	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.918	0.977	12.335	-0.416	-0.416	0.000	0.000	0.000	0.000
24	H	24	VAL	0	0.017	0.017	9.173	-0.015	-0.015	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.033	-0.021	6.211	0.179	0.179	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.072	0.025	3.973	-0.831	-0.789	-0.001	-0.044	0.003	0.000
27	H	27	TYR	0	0.011	-0.005	4.607	1.240	1.365	-0.001	-0.008	-0.115	0.000
28	H	28	ASN	0	0.027	0.014	7.631	-0.184	-0.184	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.057	0.046	11.329	-0.029	-0.029	0.000	0.000	0.000	0.000
30	H	30	ALA	0	-0.017	-0.020	12.911	-0.033	-0.033	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.079	-0.047	13.305	-0.005	-0.005	0.000	0.000	0.000	0.000
32	H	32	GLU	-1	-0.797	-0.880	12.186	0.267	0.267	0.000	0.000	0.000	0.000
33	H	33	TRP	0	-0.026	0.000	15.361	-0.013	-0.013	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.019	-0.013	13.173	-0.005	-0.005	0.000	0.000	0.000	0.000
35	H	35	GLY	0	0.037	0.012	16.278	0.009	0.009	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.022	0.004	17.504	-0.016	-0.016	0.000	0.000	0.000	0.000
37	H	37	VAL	0	0.003	-0.008	19.136	0.000	0.000	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.848	0.896	21.156	0.021	0.021	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.004	-0.003	21.829	-0.017	-0.017	0.000	0.000	0.000	0.000
40	H	40	MET	0	0.001	0.005	24.440	0.007	0.007	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.033	0.006	27.460	-0.011	-0.011	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.007	0.006	27.856	0.003	0.003	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.909	0.965	28.011	0.055	0.055	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.040	0.017	26.006	-0.010	-0.010	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.011	-0.002	20.432	0.007	0.007	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.770	-0.865	24.183	-0.031	-0.031	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.016	-0.004	20.606	0.004	0.004	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.060	-0.012	22.455	0.008	0.008	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.053	0.012	23.046	0.006	0.006	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.085	-0.031	19.270	-0.004	-0.004	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.003	-0.008	19.430	0.002	0.002	0.000	0.000	0.000	0.000
52	H	52	TYR	0	0.035	0.023	18.371	0.011	0.011	0.000	0.000	0.000	0.000
53	H	52	PRO	0	0.006	0.003	16.387	-0.001	-0.001	0.000	0.000	0.000	0.000
54	H	53	GLY	0	-0.014	-0.005	19.314	0.005	0.005	0.000	0.000	0.000	0.000
55	H	54	ASP	-1	-0.882	-0.943	20.514	0.114	0.114	0.000	0.000	0.000	0.000
56	H	55	SER	0	-0.063	-0.037	22.733	-0.008	-0.008	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.851	-0.908	24.078	0.060	0.060	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.051	-0.029	23.890	0.001	0.001	0.000	0.000	0.000	0.000
59	H	58	LYS	1	0.895	0.938	24.845	-0.054	-0.054	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.075	0.043	25.311	-0.002	-0.002	0.000	0.000	0.000	0.000
61	H	60	SER	0	0.037	0.025	27.622	-0.001	-0.001	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.036	0.007	29.154	0.004	0.004	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.027	-0.015	31.385	0.000	0.000	0.000	0.000	0.000	0.000
64	H	63	PHE	0	0.000	-0.014	28.347	0.000	0.000	0.000	0.000	0.000	0.000
65	H	64	GLN	0	0.049	0.033	30.820	0.005	0.005	0.000	0.000	0.000	0.000
66	H	65	GLY	0	-0.022	-0.020	32.070	-0.002	-0.002	0.000	0.000	0.000	0.000
67	H	66	GLN	0	-0.093	-0.038	31.991	-0.001	-0.001	0.000	0.000	0.000	0.000
68	H	67	VAL	0	-0.021	-0.001	27.345	0.001	0.001	0.000	0.000	0.000	0.000
69	H	68	ILE	0	-0.021	-0.002	27.251	0.000	0.000	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.001	0.006	21.972	0.002	0.002	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.001	-0.003	23.217	0.006	0.006	0.000	0.000	0.000	0.000
72	H	71	ALA	0	-0.003	-0.023	19.396	0.000	0.000	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.792	-0.869	19.760	0.194	0.194	0.000	0.000	0.000	0.000
74	H	73	LYS	1	0.873	0.919	17.366	-0.168	-0.168	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.060	-0.026	16.898	0.028	0.028	0.000	0.000	0.000	0.000
76	H	75	ILE	0	0.028	0.020	16.392	0.031	0.031	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.054	-0.034	10.595	0.009	0.009	0.000	0.000	0.000	0.000
78	H	77	THR	0	-0.016	-0.007	13.925	-0.008	-0.008	0.000	0.000	0.000	0.000
79	H	78	ALA	0	0.020	0.020	16.564	-0.007	-0.007	0.000	0.000	0.000	0.000
80	H	79	TYR	0	0.001	-0.032	18.222	0.003	0.003	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.016	0.018	21.354	-0.008	-0.008	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.023	-0.025	23.627	0.009	0.009	0.000	0.000	0.000	0.000
83	H	82	TRP	0	0.090	0.005	24.869	-0.003	-0.003	0.000	0.000	0.000	0.000
84	H	82	SER	0	-0.017	0.027	30.304	0.005	0.005	0.000	0.000	0.000	0.000
85	H	82	SER	0	-0.008	-0.030	33.847	0.001	0.001	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.054	0.012	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
87	H	83	LYS	1	0.989	0.985	33.694	-0.012	-0.012	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.070	0.017	33.697	0.000	0.000	0.000	0.000	0.000	0.000
89	H	85	SER	0	-0.013	-0.021	33.632	-0.002	-0.002	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.883	-0.924	29.794	0.007	0.007	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.003	0.017	28.647	0.003	0.003	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.034	-0.022	25.734	-0.008	-0.008	0.000	0.000	0.000	0.000
93	H	89	ILE	0	-0.022	0.010	20.195	0.012	0.012	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.021	-0.041	21.100	-0.007	-0.007	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.031	0.031	15.997	0.008	0.008	0.000	0.000	0.000	0.000
96	H	92	CYS	0	-0.023	0.013	15.039	0.018	0.018	0.000	0.000	0.000	0.000
97	H	93	ALA	0	0.061	0.011	13.015	-0.036	-0.036	0.000	0.000	0.000	0.000
98	H	94	ARG	1	0.816	0.887	7.819	-0.354	-0.354	0.000	0.000	0.000	0.000
99	H	95	GLN	0	0.013	-0.001	12.711	-0.028	-0.028	0.000	0.000	0.000	0.000
100	H	96	ASN	0	0.011	0.008	10.729	0.053	0.053	0.000	0.000	0.000	0.000
101	H	97	HIS	1	0.826	0.884	13.807	-0.241	-0.241	0.000	0.000	0.000	0.000
102	H	98	TYR	0	0.009	0.003	11.611	0.024	0.024	0.000	0.000	0.000	0.000
103	H	99	GLY	0	0.031	0.013	17.297	-0.018	-0.018	0.000	0.000	0.000	0.000
104	H	100	SER	0	-0.040	-0.023	19.626	0.022	0.022	0.000	0.000	0.000	0.000
105	H	100	GLY	0	0.061	0.018	21.972	-0.015	-0.015	0.000	0.000	0.000	0.000
106	H	100	SER	0	-0.028	0.003	24.628	0.013	0.013	0.000	0.000	0.000	0.000
107	H	100	TYR	0	0.021	0.004	24.743	0.005	0.005	0.000	0.000	0.000	0.000
108	H	100	PHE	0	-0.017	-0.014	26.733	0.001	0.001	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.012	0.004	29.271	-0.006	-0.006	0.000	0.000	0.000	0.000
110	H	100	ARG	1	0.937	0.973	27.178	-0.065	-0.065	0.000	0.000	0.000	0.000
111	H	100	THR	0	0.047	0.030	24.204	-0.007	-0.007	0.000	0.000	0.000	0.000
112	H	100	ALA	0	-0.023	-0.010	25.441	0.005	0.005	0.000	0.000	0.000	0.000
113	H	100	TYR	0	-0.031	-0.015	20.215	-0.001	-0.001	0.000	0.000	0.000	0.000
114	H	100	TYR	0	0.028	0.024	19.893	-0.010	-0.010	0.000	0.000	0.000	0.000
115	H	100	TYR	0	0.015	-0.002	17.979	0.015	0.015	0.000	0.000	0.000	0.000
116	H	100	ALA	0	-0.018	-0.015	15.683	-0.021	-0.021	0.000	0.000	0.000	0.000
117	H	100	MET	0	-0.049	-0.024	14.395	0.019	0.019	0.000	0.000	0.000	0.000
118	H	101	ASP	-1	-0.741	-0.816	9.721	0.027	0.027	0.000	0.000	0.000	0.000
119	H	102	VAL	0	-0.014	-0.002	6.371	-0.123	-0.123	0.000	0.000	0.000	0.000
120	H	103	TRP	0	0.003	-0.013	9.421	0.122	0.122	0.000	0.000	0.000	0.000
121	H	104	GLY	0	0.013	0.008	10.253	-0.056	-0.056	0.000	0.000	0.000	0.000
122	H	105	GLN	0	-0.016	-0.010	12.028	-0.054	-0.054	0.000	0.000	0.000	0.000
123	H	106	GLY	0	-0.002	0.007	13.495	-0.011	-0.011	0.000	0.000	0.000	0.000
124	H	107	THR	0	-0.071	-0.039	16.901	0.021	0.021	0.000	0.000	0.000	0.000
125	H	108	THR	0	-0.010	-0.010	19.726	-0.011	-0.011	0.000	0.000	0.000	0.000
126	H	109	VAL	0	0.008	0.009	23.000	0.014	0.014	0.000	0.000	0.000	0.000
127	H	110	THR	0	-0.010	-0.011	25.989	-0.012	-0.012	0.000	0.000	0.000	0.000
128	H	111	VAL	0	0.012	0.012	29.439	0.007	0.007	0.000	0.000	0.000	0.000
129	H	112	SER	0	-0.008	-0.012	32.595	-0.005	-0.005	0.000	0.000	0.000	0.000
130	H	113	SER	0	0.022	0.010	35.392	0.004	0.004	0.000	0.000	0.000	0.000
131	H	114	ALA	0	-0.007	0.001	35.941	0.003	0.003	0.000	0.000	0.000	0.000
132	H	115	SER	0	0.009	0.001	35.423	0.002	0.002	0.000	0.000	0.000	0.000
133	H	116	THR	0	-0.028	-0.021	30.217	-0.006	-0.006	0.000	0.000	0.000	0.000
134	H	117	LYS	1	0.870	0.939	32.521	-0.015	-0.015	0.000	0.000	0.000	0.000
135	H	118	GLY	0	0.061	0.037	30.893	-0.003	-0.003	0.000	0.000	0.000	0.000
136	H	119	PRO	0	-0.024	-0.011	28.811	-0.004	-0.004	0.000	0.000	0.000	0.000
137	H	120	SER	0	-0.032	-0.004	32.143	0.006	0.006	0.000	0.000	0.000	0.000
138	H	121	VAL	0	0.007	-0.003	29.344	-0.005	-0.005	0.000	0.000	0.000	0.000
139	H	122	PHE	0	-0.020	-0.021	32.605	0.004	0.004	0.000	0.000	0.000	0.000
140	H	123	PRO	0	0.013	0.007	33.353	-0.005	-0.005	0.000	0.000	0.000	0.000
141	H	124	LEU	0	-0.031	-0.003	32.931	0.002	0.002	0.000	0.000	0.000	0.000
142	H	125	ALA	0	-0.017	-0.017	34.615	-0.005	-0.005	0.000	0.000	0.000	0.000
143	H	126	PRO	0	0.062	0.055	34.562	0.000	0.000	0.000	0.000	0.000	0.000
144	H	127	SER	0	-0.008	-0.027	37.067	0.005	0.005	0.000	0.000	0.000	0.000
145	H	128	SER	0	0.036	0.001	39.957	-0.003	-0.003	0.000	0.000	0.000	0.000
146	H	129	LYS	1	0.961	0.976	41.811	0.038	0.038	0.000	0.000	0.000	0.000
147	H	130	SER	0	-0.011	0.027	40.841	-0.001	-0.001	0.000	0.000	0.000	0.000
148	H	131	THR	0	-0.013	-0.019	38.537	-0.004	-0.004	0.000	0.000	0.000	0.000
149	H	132	SER	0	0.003	0.000	37.981	0.003	0.003	0.000	0.000	0.000	0.000
150	H	133	GLY	0	0.032	0.017	38.063	-0.005	-0.005	0.000	0.000	0.000	0.000
151	H	134	GLY	0	0.026	0.019	37.674	-0.005	-0.005	0.000	0.000	0.000	0.000
152	H	135	THR	0	-0.073	-0.022	33.458	-0.004	-0.004	0.000	0.000	0.000	0.000
153	H	136	ALA	0	0.054	0.018	34.074	0.008	0.008	0.000	0.000	0.000	0.000
154	H	137	ALA	0	0.012	0.010	32.576	-0.009	-0.009	0.000	0.000	0.000	0.000
155	H	138	LEU	0	-0.007	0.011	29.143	0.010	0.010	0.000	0.000	0.000	0.000
156	H	139	GLY	0	0.050	0.002	29.801	-0.010	-0.010	0.000	0.000	0.000	0.000
157	H	140	CYS	0	-0.108	-0.024	24.699	0.004	0.004	0.000	0.000	0.000	0.000
158	H	141	LEU	0	0.014	0.021	30.701	-0.005	-0.005	0.000	0.000	0.000	0.000
159	H	142	VAL	0	-0.016	-0.010	28.130	0.008	0.008	0.000	0.000	0.000	0.000
160	H	143	LYS	1	0.928	0.951	31.569	0.013	0.013	0.000	0.000	0.000	0.000
161	H	144	ASP	-1	-0.832	-0.927	34.550	0.000	0.000	0.000	0.000	0.000	0.000
162	H	145	TYR	0	-0.013	-0.013	28.382	0.005	0.005	0.000	0.000	0.000	0.000
163	H	146	PHE	0	0.041	0.024	31.525	-0.007	-0.007	0.000	0.000	0.000	0.000
164	H	147	PRO	0	0.019	0.022	27.685	0.007	0.007	0.000	0.000	0.000	0.000
165	H	148	GLU	-1	-0.778	-0.878	26.190	-0.037	-0.037	0.000	0.000	0.000	0.000
166	H	149	PRO	0	-0.035	-0.033	21.912	0.011	0.011	0.000	0.000	0.000	0.000
167	H	150	VAL	0	0.003	-0.011	24.478	0.017	0.017	0.000	0.000	0.000	0.000
168	H	151	THR	0	-0.034	-0.017	19.044	-0.012	-0.012	0.000	0.000	0.000	0.000
169	H	152	VAL	0	-0.002	-0.012	21.873	0.018	0.018	0.000	0.000	0.000	0.000
170	H	153	SER	0	-0.012	-0.002	18.641	-0.016	-0.016	0.000	0.000	0.000	0.000
171	H	154	TRP	0	0.012	0.002	20.455	0.026	0.026	0.000	0.000	0.000	0.000
172	H	155	ASN	0	0.010	-0.014	20.446	-0.006	-0.006	0.000	0.000	0.000	0.000
173	H	156	SER	0	-0.012	-0.016	17.828	-0.012	-0.012	0.000	0.000	0.000	0.000
174	H	157	GLY	0	-0.005	0.003	15.896	0.010	0.010	0.000	0.000	0.000	0.000
175	H	158	ALA	0	-0.028	0.000	16.112	-0.059	-0.059	0.000	0.000	0.000	0.000
176	H	159	LEU	0	-0.040	-0.010	17.912	-0.025	-0.025	0.000	0.000	0.000	0.000
177	H	160	THR	0	0.015	-0.004	16.379	0.023	0.023	0.000	0.000	0.000	0.000
178	H	161	SER	0	0.006	-0.003	19.827	0.007	0.007	0.000	0.000	0.000	0.000
179	H	162	GLY	0	0.068	0.030	22.353	0.020	0.020	0.000	0.000	0.000	0.000
180	H	163	VAL	0	-0.037	-0.014	22.430	0.022	0.022	0.000	0.000	0.000	0.000
181	H	164	HIS	0	0.006	0.015	24.229	-0.017	-0.017	0.000	0.000	0.000	0.000
182	H	165	THR	0	-0.011	-0.012	23.410	0.019	0.019	0.000	0.000	0.000	0.000
183	H	166	PHE	0	-0.021	-0.002	26.014	-0.009	-0.009	0.000	0.000	0.000	0.000
184	H	167	PRO	0	0.023	0.001	27.808	0.006	0.006	0.000	0.000	0.000	0.000
185	H	168	ALA	0	-0.008	0.015	28.655	0.005	0.005	0.000	0.000	0.000	0.000
186	H	169	VAL	0	-0.014	-0.006	30.458	-0.002	-0.002	0.000	0.000	0.000	0.000
187	H	170	LEU	0	-0.029	-0.015	34.052	0.005	0.005	0.000	0.000	0.000	0.000
188	H	171	GLN	0	-0.028	-0.025	35.847	-0.004	-0.004	0.000	0.000	0.000	0.000
189	H	172	SER	0	0.036	0.015	38.993	0.002	0.002	0.000	0.000	0.000	0.000
190	H	173	SER	0	0.004	0.000	39.788	0.001	0.001	0.000	0.000	0.000	0.000
191	H	174	GLY	0	0.014	0.007	38.408	0.003	0.003	0.000	0.000	0.000	0.000
192	H	175	LEU	0	-0.067	-0.017	35.617	0.003	0.003	0.000	0.000	0.000	0.000
193	H	176	TYR	0	0.010	0.001	31.582	-0.006	-0.006	0.000	0.000	0.000	0.000
194	H	177	SER	0	-0.009	-0.012	33.252	0.006	0.006	0.000	0.000	0.000	0.000
195	H	178	LEU	0	-0.012	0.018	26.951	-0.004	-0.004	0.000	0.000	0.000	0.000
196	H	179	SER	0	0.047	0.007	30.726	0.008	0.008	0.000	0.000	0.000	0.000
197	H	180	SER	0	-0.014	0.003	25.297	-0.008	-0.008	0.000	0.000	0.000	0.000
198	H	181	VAL	0	0.012	-0.010	27.938	0.012	0.012	0.000	0.000	0.000	0.000
199	H	182	VAL	0	0.027	0.013	25.718	-0.013	-0.013	0.000	0.000	0.000	0.000
200	H	183	THR	0	-0.014	0.002	28.080	0.011	0.011	0.000	0.000	0.000	0.000
201	H	184	VAL	0	-0.008	-0.010	28.145	-0.013	-0.013	0.000	0.000	0.000	0.000
202	H	185	PRO	0	0.046	0.021	29.641	0.007	0.007	0.000	0.000	0.000	0.000
203	H	186	SER	0	0.010	-0.008	32.827	0.006	0.006	0.000	0.000	0.000	0.000
204	H	187	SER	0	-0.005	-0.005	34.558	0.004	0.004	0.000	0.000	0.000	0.000
205	H	188	SER	0	0.012	-0.010	30.889	0.000	0.000	0.000	0.000	0.000	0.000
206	H	189	LEU	0	-0.024	-0.010	32.706	0.004	0.004	0.000	0.000	0.000	0.000
207	H	190	GLY	0	-0.018	0.001	34.526	0.002	0.002	0.000	0.000	0.000	0.000
208	H	191	THR	0	-0.026	-0.010	33.497	0.002	0.002	0.000	0.000	0.000	0.000
209	H	192	GLN	0	-0.013	0.008	28.453	-0.003	-0.003	0.000	0.000	0.000	0.000
210	H	193	THR	0	0.003	0.006	27.391	0.008	0.008	0.000	0.000	0.000	0.000
211	H	194	TYR	0	0.031	0.019	26.626	-0.008	-0.008	0.000	0.000	0.000	0.000
212	H	195	ILE	0	0.005	-0.012	25.180	0.011	0.011	0.000	0.000	0.000	0.000
213	H	197	ASN	0	0.009	-0.026	21.372	-0.002	-0.002	0.000	0.000	0.000	0.000
214	H	198	VAL	0	0.010	0.005	22.769	-0.010	-0.010	0.000	0.000	0.000	0.000
215	H	199	ASN	0	-0.004	-0.003	20.197	0.039	0.039	0.000	0.000	0.000	0.000
216	H	200	HIS	0	0.023	0.016	23.465	-0.008	-0.008	0.000	0.000	0.000	0.000
217	H	201	LYS	1	0.981	1.008	18.901	-0.064	-0.064	0.000	0.000	0.000	0.000
218	H	202	PRO	0	-0.013	0.005	23.507	0.012	0.012	0.000	0.000	0.000	0.000
219	H	203	SER	0	-0.005	-0.026	26.248	0.002	0.002	0.000	0.000	0.000	0.000
220	H	204	ASN	0	-0.064	-0.027	24.719	0.011	0.011	0.000	0.000	0.000	0.000
221	H	205	THR	0	0.017	0.017	26.031	0.003	0.003	0.000	0.000	0.000	0.000
222	H	206	LYS	1	0.910	0.943	20.433	-0.087	-0.087	0.000	0.000	0.000	0.000
223	H	207	VAL	0	-0.033	-0.005	25.676	0.001	0.001	0.000	0.000	0.000	0.000
224	H	208	ASP	-1	-0.802	-0.881	24.239	0.040	0.040	0.000	0.000	0.000	0.000
225	H	209	LYS	1	0.906	0.946	27.128	-0.002	-0.002	0.000	0.000	0.000	0.000
226	H	210	LYS	1	0.971	0.996	28.954	0.004	0.004	0.000	0.000	0.000	0.000
227	H	211	VAL	0	-0.055	-0.029	30.176	0.004	0.004	0.000	0.000	0.000	0.000
228	H	212	GLU	-1	-0.892	-0.960	32.389	-0.046	-0.046	0.000	0.000	0.000	0.000
229	H	213	PRO	0	-0.004	0.003	35.169	0.002	0.002	0.000	0.000	0.000	0.000
230	H	214	LYS	1	0.948	0.990	38.160	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLN)