FMO DATABASE

FMODB ID: VQQN1

Calculation Name: 4R3O-N-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: N

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2539228.0154
FMO2-HF: Nuclear repulsion	2453109.682817
FMO2-HF: Total energy	-86118.332583
FMO2-MP2: Total energy	-86364.244875

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(N:1:THR)

Summations of interaction energy for fragment #1(N:1:THR)

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.
-32.957	-27.062	22.242	-12.556	-15.58	-0.095

Interaction energy analysis for fragmet #1(N:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.054

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	N	3	ASN	0	-0.012	-0.010	3.195	-2.941	-0.411	0.116	-1.136	-1.510	0.003
4	N	4	PRO	0	0.014	0.020	2.756	-0.897	0.644	0.676	-0.679	-1.537	-0.004
5	N	5	MET	0	-0.001	-0.010	3.664	0.303	0.209	0.024	0.231	-0.162	0.000
6	N	6	VAL	0	-0.052	-0.023	6.359	-0.113	-0.113	0.000	0.000	0.000	0.000
7	N	7	THR	0	-0.007	0.003	6.344	-0.279	-0.279	0.000	0.000	0.000	0.000
8	N	8	GLY	0	0.024	0.029	8.643	0.246	0.246	0.000	0.000	0.000	0.000
9	N	9	THR	0	-0.035	-0.026	11.072	-0.200	-0.200	0.000	0.000	0.000	0.000
10	N	10	SER	0	0.020	0.023	13.719	-0.100	-0.100	0.000	0.000	0.000	0.000
11	N	11	VAL	0	-0.022	0.014	14.744	0.019	0.019	0.000	0.000	0.000	0.000
12	N	12	LEU	0	-0.013	-0.011	17.372	0.004	0.004	0.000	0.000	0.000	0.000
13	N	13	GLY	0	0.036	0.012	21.025	-0.013	-0.013	0.000	0.000	0.000	0.000
14	N	14	VAL	0	0.001	-0.004	23.141	0.004	0.004	0.000	0.000	0.000	0.000
15	N	15	LYS	1	0.849	0.931	26.799	0.325	0.325	0.000	0.000	0.000	0.000
16	N	16	PHE	0	-0.037	-0.017	29.239	0.004	0.004	0.000	0.000	0.000	0.000
17	N	17	GLU	-1	-0.912	-0.972	32.657	-0.181	-0.181	0.000	0.000	0.000	0.000
18	N	18	GLY	0	0.005	0.013	34.529	0.004	0.004	0.000	0.000	0.000	0.000
19	N	19	GLY	0	0.012	-0.013	30.737	0.003	0.003	0.000	0.000	0.000	0.000
20	N	20	VAL	0	-0.064	-0.026	25.025	-0.011	-0.011	0.000	0.000	0.000	0.000
21	N	21	VAL	0	0.006	0.015	26.343	0.001	0.001	0.000	0.000	0.000	0.000
22	N	22	ILE	0	-0.007	-0.008	19.782	-0.023	-0.023	0.000	0.000	0.000	0.000
23	N	23	ALA	0	0.008	0.011	21.759	0.028	0.028	0.000	0.000	0.000	0.000
24	N	24	ALA	0	0.012	-0.008	17.033	-0.061	-0.061	0.000	0.000	0.000	0.000
25	N	25	ASP	-1	-0.797	-0.903	17.080	-0.518	-0.518	0.000	0.000	0.000	0.000
26	N	26	MET	0	-0.049	-0.025	17.213	-0.049	-0.049	0.000	0.000	0.000	0.000
27	N	27	LEU	0	-0.067	-0.018	15.526	0.060	0.060	0.000	0.000	0.000	0.000
28	N	28	GLY	0	0.021	0.010	12.395	-0.105	-0.105	0.000	0.000	0.000	0.000
29	N	29	SER	0	-0.031	-0.029	12.091	0.144	0.144	0.000	0.000	0.000	0.000
30	N	30	TYR	0	-0.014	-0.022	9.505	-0.093	-0.093	0.000	0.000	0.000	0.000
31	N	31	GLY	0	0.069	0.038	11.043	0.070	0.070	0.000	0.000	0.000	0.000
32	N	32	SER	0	0.031	0.006	12.704	-0.070	-0.070	0.000	0.000	0.000	0.000
33	N	33	LEU	0	0.003	0.015	15.541	0.004	0.004	0.000	0.000	0.000	0.000
34	N	34	ALA	0	0.087	0.035	15.388	-0.041	-0.041	0.000	0.000	0.000	0.000
35	N	35	ARG	1	0.882	0.953	13.106	-0.047	-0.047	0.000	0.000	0.000	0.000
36	N	36	PHE	0	-0.003	-0.012	12.976	0.046	0.046	0.000	0.000	0.000	0.000
37	N	37	ARG	1	0.953	0.978	16.496	0.104	0.104	0.000	0.000	0.000	0.000
38	N	38	ASN	0	0.005	-0.015	18.415	0.003	0.003	0.000	0.000	0.000	0.000
39	N	39	ILE	0	-0.007	0.025	12.955	0.031	0.031	0.000	0.000	0.000	0.000
40	N	40	SER	0	0.035	0.010	17.105	-0.036	-0.036	0.000	0.000	0.000	0.000
41	N	41	ARG	1	0.793	0.899	12.792	0.732	0.732	0.000	0.000	0.000	0.000
42	N	42	ILE	0	0.025	0.007	15.108	-0.092	-0.092	0.000	0.000	0.000	0.000
43	N	43	MET	0	-0.063	0.008	14.214	0.055	0.055	0.000	0.000	0.000	0.000
44	N	44	ARG	1	0.949	0.967	17.705	0.248	0.248	0.000	0.000	0.000	0.000
45	N	45	VAL	0	-0.044	-0.026	17.409	0.001	0.001	0.000	0.000	0.000	0.000
46	N	46	ASN	0	0.115	0.047	20.463	0.005	0.005	0.000	0.000	0.000	0.000
47	N	47	ASN	0	0.044	0.020	24.044	-0.017	-0.017	0.000	0.000	0.000	0.000
48	N	48	SER	0	0.045	0.039	26.171	-0.002	-0.002	0.000	0.000	0.000	0.000
49	N	49	THR	0	-0.052	-0.028	21.464	-0.035	-0.035	0.000	0.000	0.000	0.000
50	N	50	MET	0	-0.002	0.017	20.396	0.010	0.010	0.000	0.000	0.000	0.000
51	N	51	LEU	0	-0.012	-0.011	13.217	-0.035	-0.035	0.000	0.000	0.000	0.000
52	N	52	GLY	0	0.062	0.036	15.981	0.041	0.041	0.000	0.000	0.000	0.000
53	N	53	ALA	0	-0.015	-0.015	10.528	-0.091	-0.091	0.000	0.000	0.000	0.000
54	N	54	SER	0	0.001	-0.006	11.178	0.153	0.153	0.000	0.000	0.000	0.000
55	N	55	GLY	0	-0.011	-0.005	7.306	-0.335	-0.335	0.000	0.000	0.000	0.000
56	N	56	ASP	-1	-0.794	-0.925	3.136	-1.822	-1.181	0.074	-0.171	-0.544	-0.001
57	N	57	TYR	0	-0.020	-0.031	5.070	-0.336	-0.313	-0.001	-0.001	-0.021	0.000
58	N	58	ALA	0	-0.019	-0.005	5.022	0.242	0.242	0.000	0.000	0.000	0.000
59	N	59	ASP	-1	-0.770	-0.874	1.737	-28.873	-32.193	14.201	-6.324	-4.557	-0.061
60	N	60	PHE	0	0.007	0.007	4.722	0.886	0.925	-0.001	-0.010	-0.027	0.000
61	N	61	GLN	0	-0.043	-0.030	8.248	0.441	0.441	0.000	0.000	0.000	0.000
62	N	62	TYR	0	-0.003	0.002	6.726	0.287	0.287	0.000	0.000	0.000	0.000
63	N	63	LEU	0	0.027	-0.001	8.052	0.271	0.271	0.000	0.000	0.000	0.000
64	N	64	LYS	1	0.954	0.971	10.182	0.739	0.739	0.000	0.000	0.000	0.000
65	N	65	GLN	0	-0.032	-0.011	12.131	0.144	0.144	0.000	0.000	0.000	0.000
66	N	66	VAL	0	-0.017	-0.009	11.605	0.080	0.080	0.000	0.000	0.000	0.000
67	N	67	LEU	0	0.017	0.002	13.834	0.053	0.053	0.000	0.000	0.000	0.000
68	N	68	GLY	0	0.007	0.012	15.965	0.055	0.055	0.000	0.000	0.000	0.000
69	N	69	GLN	0	-0.067	-0.042	17.299	0.049	0.049	0.000	0.000	0.000	0.000
70	N	70	MET	0	-0.027	0.001	17.343	0.000	0.000	0.000	0.000	0.000	0.000
71	N	71	VAL	0	-0.018	-0.013	19.988	0.017	0.017	0.000	0.000	0.000	0.000
72	N	72	ILE	0	0.004	0.003	21.302	0.021	0.021	0.000	0.000	0.000	0.000
73	N	73	ASP	-1	-0.873	-0.953	21.771	-0.084	-0.084	0.000	0.000	0.000	0.000
74	N	74	GLU	-1	-0.868	-0.929	24.218	-0.213	-0.213	0.000	0.000	0.000	0.000
75	N	75	GLU	-1	-0.973	-1.004	26.086	-0.186	-0.186	0.000	0.000	0.000	0.000
76	N	76	LEU	0	-0.080	-0.028	26.663	0.015	0.015	0.000	0.000	0.000	0.000
77	N	77	LEU	0	-0.063	-0.016	28.754	0.014	0.014	0.000	0.000	0.000	0.000
78	N	78	GLY	0	-0.005	0.005	31.245	0.007	0.007	0.000	0.000	0.000	0.000
79	N	79	ASP	-1	-0.893	-0.957	31.832	-0.112	-0.112	0.000	0.000	0.000	0.000
80	N	80	GLY	0	-0.047	-0.018	34.115	0.000	0.000	0.000	0.000	0.000	0.000
81	N	81	HIS	0	-0.105	-0.050	30.649	-0.001	-0.001	0.000	0.000	0.000	0.000
82	N	82	SER	0	0.038	0.022	27.688	0.003	0.003	0.000	0.000	0.000	0.000
83	N	83	TYR	0	-0.072	-0.039	22.481	-0.017	-0.017	0.000	0.000	0.000	0.000
84	N	84	SER	0	0.034	0.021	25.251	-0.020	-0.020	0.000	0.000	0.000	0.000
85	N	85	PRO	0	0.080	0.022	22.978	-0.028	-0.028	0.000	0.000	0.000	0.000
86	N	86	ARG	1	0.895	0.942	22.095	0.258	0.258	0.000	0.000	0.000	0.000
87	N	87	ALA	0	0.003	0.013	22.610	-0.026	-0.026	0.000	0.000	0.000	0.000
88	N	88	ILE	0	0.054	0.028	17.932	-0.031	-0.031	0.000	0.000	0.000	0.000
89	N	89	HIS	0	-0.007	-0.005	17.878	-0.046	-0.046	0.000	0.000	0.000	0.000
90	N	90	SER	0	-0.007	0.010	17.916	-0.076	-0.076	0.000	0.000	0.000	0.000
91	N	91	TRP	0	0.029	0.008	12.699	-0.078	-0.078	0.000	0.000	0.000	0.000
92	N	92	LEU	0	0.049	0.014	11.479	-0.042	-0.042	0.000	0.000	0.000	0.000
93	N	93	THR	0	-0.012	-0.024	13.217	-0.163	-0.163	0.000	0.000	0.000	0.000
94	N	94	ARG	1	0.883	0.946	13.857	0.416	0.416	0.000	0.000	0.000	0.000
95	N	95	ALA	0	0.010	0.016	11.309	0.040	0.040	0.000	0.000	0.000	0.000
96	N	96	MET	0	0.003	0.017	7.513	-0.041	-0.041	0.000	0.000	0.000	0.000
97	N	97	TYR	0	0.034	0.012	9.259	-0.050	-0.050	0.000	0.000	0.000	0.000
98	N	98	SER	0	-0.017	0.006	11.126	0.173	0.173	0.000	0.000	0.000	0.000
99	N	99	ARG	1	0.877	0.922	2.866	1.646	2.187	0.046	-0.163	-0.424	0.001
100	N	100	ARG	1	0.939	0.983	6.756	0.799	0.799	0.000	0.000	0.000	0.000
101	N	101	SER	0	-0.066	-0.039	8.216	0.236	0.236	0.000	0.000	0.000	0.000
102	N	102	LYS	1	0.865	0.944	8.068	-0.037	-0.037	0.000	0.000	0.000	0.000
103	N	103	MET	0	-0.016	0.002	7.645	0.360	0.360	0.000	0.000	0.000	0.000
104	N	104	ASN	0	0.002	0.006	3.185	5.018	5.830	0.807	-0.493	-1.127	0.000
105	N	105	PRO	0	0.042	0.031	3.362	-1.309	-0.290	0.043	-0.313	-0.749	0.000
106	N	106	LEU	0	0.000	0.005	2.044	-7.967	-7.952	5.415	-2.653	-2.777	-0.031
107	N	107	TRP	0	0.030	0.013	2.702	1.296	3.295	0.841	-0.822	-2.018	-0.002
108	N	108	ASN	0	-0.058	-0.064	4.223	0.398	0.547	0.001	-0.022	-0.127	0.000
109	N	109	THR	0	-0.013	0.001	7.714	0.178	0.178	0.000	0.000	0.000	0.000
110	N	110	MET	0	-0.056	-0.025	9.600	0.080	0.080	0.000	0.000	0.000	0.000
111	N	111	VAL	0	0.026	0.019	13.657	0.080	0.080	0.000	0.000	0.000	0.000
112	N	112	ILE	0	-0.009	0.001	16.422	0.000	0.000	0.000	0.000	0.000	0.000
113	N	113	GLY	0	0.030	0.015	19.150	0.033	0.033	0.000	0.000	0.000	0.000
114	N	114	GLY	0	-0.013	-0.031	22.683	-0.007	-0.007	0.000	0.000	0.000	0.000
115	N	115	TYR	0	-0.022	-0.001	25.385	0.009	0.009	0.000	0.000	0.000	0.000
116	N	116	ALA	0	0.010	-0.012	29.109	0.003	0.003	0.000	0.000	0.000	0.000
117	N	117	ASP	-1	-0.918	-0.950	30.900	-0.192	-0.192	0.000	0.000	0.000	0.000
118	N	118	GLY	0	-0.012	0.001	34.349	0.004	0.004	0.000	0.000	0.000	0.000
119	N	119	GLU	-1	-0.903	-0.937	32.071	-0.208	-0.208	0.000	0.000	0.000	0.000
120	N	120	SER	0	-0.023	-0.009	29.384	-0.012	-0.012	0.000	0.000	0.000	0.000
121	N	121	PHE	0	-0.038	-0.021	21.502	0.000	0.000	0.000	0.000	0.000	0.000
122	N	122	LEU	0	-0.010	-0.017	22.073	-0.015	-0.015	0.000	0.000	0.000	0.000
123	N	123	GLY	0	0.019	0.023	20.754	0.023	0.023	0.000	0.000	0.000	0.000
124	N	124	TYR	0	-0.040	-0.038	14.458	-0.044	-0.044	0.000	0.000	0.000	0.000
125	N	125	VAL	0	-0.003	-0.009	12.870	0.065	0.065	0.000	0.000	0.000	0.000
126	N	126	ASP	-1	-0.834	-0.889	11.602	-1.502	-1.502	0.000	0.000	0.000	0.000
127	N	127	MET	0	0.004	-0.001	6.704	-0.335	-0.335	0.000	0.000	0.000	0.000
128	N	128	LEU	0	-0.042	-0.044	8.527	-0.025	-0.025	0.000	0.000	0.000	0.000
129	N	129	GLY	0	-0.002	-0.006	11.089	0.224	0.224	0.000	0.000	0.000	0.000
130	N	130	VAL	0	-0.036	-0.012	13.383	0.139	0.139	0.000	0.000	0.000	0.000
131	N	131	ALA	0	0.040	0.007	15.618	-0.090	-0.090	0.000	0.000	0.000	0.000
132	N	132	TYR	0	-0.066	-0.024	17.944	0.082	0.082	0.000	0.000	0.000	0.000
133	N	133	GLU	-1	-0.802	-0.904	21.210	-0.381	-0.381	0.000	0.000	0.000	0.000
134	N	134	ALA	0	-0.019	-0.015	23.968	0.019	0.019	0.000	0.000	0.000	0.000
135	N	135	PRO	0	0.039	0.021	25.728	-0.014	-0.014	0.000	0.000	0.000	0.000
136	N	136	SER	0	0.050	0.005	25.859	0.012	0.012	0.000	0.000	0.000	0.000
137	N	137	LEU	0	-0.058	-0.016	19.787	-0.025	-0.025	0.000	0.000	0.000	0.000
138	N	138	ALA	0	0.022	0.008	19.977	0.016	0.016	0.000	0.000	0.000	0.000
139	N	139	THR	0	0.014	-0.002	14.404	0.032	0.032	0.000	0.000	0.000	0.000
140	N	140	GLY	0	0.014	0.002	15.133	0.042	0.042	0.000	0.000	0.000	0.000
141	N	141	TYR	0	0.050	0.017	15.657	0.047	0.047	0.000	0.000	0.000	0.000
142	N	142	GLY	0	0.056	0.033	18.497	0.060	0.060	0.000	0.000	0.000	0.000
143	N	143	ALA	0	-0.036	-0.015	18.893	0.046	0.046	0.000	0.000	0.000	0.000
144	N	144	TYR	0	-0.043	-0.031	18.065	0.020	0.020	0.000	0.000	0.000	0.000
145	N	145	LEU	0	-0.051	-0.014	22.129	0.037	0.037	0.000	0.000	0.000	0.000
146	N	146	ALA	0	0.037	0.013	23.076	0.022	0.022	0.000	0.000	0.000	0.000
147	N	147	GLN	0	0.021	0.000	23.286	0.039	0.039	0.000	0.000	0.000	0.000
148	N	148	PRO	0	-0.017	-0.005	25.281	0.017	0.017	0.000	0.000	0.000	0.000
149	N	149	LEU	0	0.031	0.025	28.306	0.018	0.018	0.000	0.000	0.000	0.000
150	N	150	LEU	0	0.008	-0.005	24.986	0.012	0.012	0.000	0.000	0.000	0.000
151	N	151	ARG	1	0.954	0.974	24.674	0.364	0.364	0.000	0.000	0.000	0.000
152	N	152	GLU	-1	-0.867	-0.900	30.427	-0.183	-0.183	0.000	0.000	0.000	0.000
153	N	153	VAL	0	-0.007	-0.014	32.799	0.014	0.014	0.000	0.000	0.000	0.000
154	N	154	LEU	0	0.020	0.001	29.693	0.009	0.009	0.000	0.000	0.000	0.000
155	N	155	GLU	-1	-0.972	-0.979	32.188	-0.238	-0.238	0.000	0.000	0.000	0.000
156	N	156	LYS	1	0.757	0.861	35.840	0.191	0.191	0.000	0.000	0.000	0.000
157	N	157	GLN	0	-0.096	-0.058	37.155	0.014	0.014	0.000	0.000	0.000	0.000
158	N	158	PRO	0	-0.014	0.000	35.231	-0.008	-0.008	0.000	0.000	0.000	0.000
159	N	159	VAL	0	-0.006	0.011	34.825	-0.013	-0.013	0.000	0.000	0.000	0.000
160	N	160	LEU	0	0.025	0.019	32.153	0.006	0.006	0.000	0.000	0.000	0.000
161	N	161	SER	0	0.042	-0.022	35.795	-0.003	-0.003	0.000	0.000	0.000	0.000
162	N	162	GLN	0	0.056	0.012	32.387	-0.003	-0.003	0.000	0.000	0.000	0.000
163	N	163	THR	0	0.001	-0.005	33.321	-0.009	-0.009	0.000	0.000	0.000	0.000
164	N	164	GLU	-1	-0.789	-0.836	34.717	-0.180	-0.180	0.000	0.000	0.000	0.000
165	N	165	ALA	0	0.018	0.018	30.432	-0.009	-0.009	0.000	0.000	0.000	0.000
166	N	166	ARG	1	0.765	0.839	29.994	0.211	0.211	0.000	0.000	0.000	0.000
167	N	167	ASP	-1	-0.820	-0.902	30.458	-0.207	-0.207	0.000	0.000	0.000	0.000
168	N	168	LEU	0	0.009	0.001	29.304	-0.007	-0.007	0.000	0.000	0.000	0.000
169	N	169	VAL	0	0.009	0.000	25.483	-0.015	-0.015	0.000	0.000	0.000	0.000
170	N	170	GLU	-1	-0.834	-0.911	26.799	-0.251	-0.251	0.000	0.000	0.000	0.000
171	N	171	ARG	1	0.817	0.895	28.574	0.208	0.208	0.000	0.000	0.000	0.000
172	N	172	CYS	0	-0.059	-0.021	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
173	N	173	MET	0	-0.013	-0.010	20.670	-0.029	-0.029	0.000	0.000	0.000	0.000
174	N	174	ARG	1	0.864	0.934	24.805	0.204	0.204	0.000	0.000	0.000	0.000
175	N	175	VAL	0	-0.013	-0.009	26.108	0.006	0.006	0.000	0.000	0.000	0.000
176	N	176	LEU	0	-0.022	-0.024	20.074	-0.004	-0.004	0.000	0.000	0.000	0.000
177	N	177	TYR	0	-0.007	0.001	22.803	0.000	0.000	0.000	0.000	0.000	0.000
178	N	178	TYR	0	-0.018	0.001	24.325	0.019	0.019	0.000	0.000	0.000	0.000
179	N	179	ARG	1	0.890	0.935	24.685	0.225	0.225	0.000	0.000	0.000	0.000
180	N	180	ASP	-1	-0.780	-0.865	17.905	-0.515	-0.515	0.000	0.000	0.000	0.000
181	N	181	ALA	0	-0.013	-0.005	19.789	0.008	0.008	0.000	0.000	0.000	0.000
182	N	182	ARG	1	0.800	0.887	10.772	0.645	0.645	0.000	0.000	0.000	0.000
183	N	183	SER	0	0.008	0.013	16.321	-0.049	-0.049	0.000	0.000	0.000	0.000
184	N	184	TYR	0	0.022	-0.015	18.913	0.052	0.052	0.000	0.000	0.000	0.000
185	N	185	ASN	0	0.037	0.061	21.089	-0.029	-0.029	0.000	0.000	0.000	0.000
186	N	186	ARG	1	0.891	0.940	22.510	0.244	0.244	0.000	0.000	0.000	0.000
187	N	187	PHE	0	-0.023	-0.003	21.548	-0.044	-0.044	0.000	0.000	0.000	0.000
188	N	188	GLN	0	0.059	0.050	20.602	-0.009	-0.009	0.000	0.000	0.000	0.000
189	N	189	ILE	0	0.058	0.028	22.633	-0.036	-0.036	0.000	0.000	0.000	0.000
190	N	190	ALA	0	-0.030	-0.005	22.571	0.018	0.018	0.000	0.000	0.000	0.000
191	N	191	THR	0	0.025	-0.001	24.528	-0.014	-0.014	0.000	0.000	0.000	0.000
192	N	192	VAL	0	-0.030	-0.005	25.199	0.006	0.006	0.000	0.000	0.000	0.000
193	N	193	THR	0	0.060	0.028	27.973	0.009	0.009	0.000	0.000	0.000	0.000
194	N	194	GLU	-1	-0.816	-0.899	31.050	-0.162	-0.162	0.000	0.000	0.000	0.000
195	N	195	LYS	1	0.793	0.880	33.591	0.156	0.156	0.000	0.000	0.000	0.000
196	N	196	GLY	0	0.010	0.025	29.787	0.007	0.007	0.000	0.000	0.000	0.000
197	N	197	VAL	0	-0.045	-0.029	23.589	-0.012	-0.012	0.000	0.000	0.000	0.000
198	N	198	GLU	-1	-0.948	-0.956	27.061	-0.196	-0.196	0.000	0.000	0.000	0.000
199	N	199	ILE	0	-0.043	-0.043	21.394	-0.025	-0.025	0.000	0.000	0.000	0.000
200	N	200	GLU	-1	-0.770	-0.843	25.505	-0.214	-0.214	0.000	0.000	0.000	0.000
201	N	201	GLY	0	-0.036	-0.028	25.917	-0.020	-0.020	0.000	0.000	0.000	0.000
202	N	202	PRO	0	-0.050	-0.043	24.913	-0.007	-0.007	0.000	0.000	0.000	0.000
203	N	203	LEU	0	0.048	0.055	25.803	0.024	0.024	0.000	0.000	0.000	0.000
204	N	204	SER	0	-0.043	-0.036	26.232	-0.012	-0.012	0.000	0.000	0.000	0.000
205	N	205	THR	0	-0.003	-0.018	26.481	0.001	0.001	0.000	0.000	0.000	0.000
206	N	206	GLU	-1	-0.823	-0.898	29.148	-0.176	-0.176	0.000	0.000	0.000	0.000
207	N	207	THR	0	-0.043	-0.024	29.368	-0.006	-0.006	0.000	0.000	0.000	0.000
208	N	208	ASN	0	-0.029	-0.036	32.513	0.013	0.013	0.000	0.000	0.000	0.000
209	N	209	TRP	0	0.003	-0.013	28.895	-0.008	-0.008	0.000	0.000	0.000	0.000
210	N	210	ASP	-1	-0.794	-0.878	35.962	-0.108	-0.108	0.000	0.000	0.000	0.000
211	N	211	ILE	0	-0.046	-0.044	34.054	0.005	0.005	0.000	0.000	0.000	0.000
212	N	212	ALA	0	-0.029	-0.006	36.858	0.001	0.001	0.000	0.000	0.000	0.000
213	N	213	HIS	0	-0.042	-0.024	38.301	0.008	0.008	0.000	0.000	0.000	0.000
214	N	214	MET	0	-0.050	-0.016	40.816	0.002	0.002	0.000	0.000	0.000	0.000
215	N	215	ILE	0	-0.018	0.003	39.888	-0.001	-0.001	0.000	0.000	0.000	0.000
216	N	216	SER	0	-0.022	-0.009	42.129	-0.001	-0.001	0.000	0.000	0.000	0.000
217	N	217	GLY	0	0.021	0.021	44.529	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:1:THR)