FMO DATABASE

FMODB ID: NN7LQ

Calculation Name: 1VPN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VPN

Chain ID: B

ChEMBL ID:

UniProt ID: P49302

Base Structure: X-ray

Registration Date: 2023-09-23

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3826444.579767
FMO2-HF: Nuclear repulsion	3713288.29686
FMO2-HF: Total energy	-113156.282906
FMO2-MP2: Total energy	-113484.237081

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:32:GLY)

Summations of interaction energy for fragment #1(B:32:GLY)

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.
1.2	1.401	5.943	-2.034	-4.11	-0.021

Interaction energy analysis for fragmet #1(B:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.010

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	34	MET	0	-0.012	-0.003	3.815	-0.385	0.686	-0.009	-0.482	-0.580	0.001
4	B	35	GLU	-1	-0.821	-0.894	6.250	0.576	0.576	0.000	0.000	0.000	0.000
5	B	36	VAL	0	0.003	-0.005	8.977	0.027	0.027	0.000	0.000	0.000	0.000
6	B	37	LEU	0	0.001	0.004	11.811	0.062	0.062	0.000	0.000	0.000	0.000
7	B	38	ASP	-1	-0.870	-0.920	14.404	-0.079	-0.079	0.000	0.000	0.000	0.000
8	B	39	LEU	0	-0.047	-0.033	16.769	-0.027	-0.027	0.000	0.000	0.000	0.000
9	B	40	VAL	0	-0.027	-0.010	17.242	0.019	0.019	0.000	0.000	0.000	0.000
10	B	41	THR	0	-0.011	-0.005	19.882	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	42	GLY	0	0.034	0.015	23.429	0.002	0.002	0.000	0.000	0.000	0.000
12	B	43	PRO	0	-0.015	-0.021	25.943	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	44	ASP	-1	-0.881	-0.928	25.219	-0.082	-0.082	0.000	0.000	0.000	0.000
14	B	45	SER	0	-0.052	-0.030	22.135	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	46	VAL	0	-0.012	-0.016	21.850	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	47	THR	0	-0.013	-0.006	22.709	0.008	0.008	0.000	0.000	0.000	0.000
17	B	48	GLU	-1	-0.856	-0.919	25.150	-0.099	-0.099	0.000	0.000	0.000	0.000
18	B	49	ILE	0	-0.017	-0.002	23.294	0.003	0.003	0.000	0.000	0.000	0.000
19	B	50	GLU	-1	-0.802	-0.863	26.666	-0.082	-0.082	0.000	0.000	0.000	0.000
20	B	51	ALA	0	0.001	-0.009	28.316	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	52	PHE	0	-0.030	-0.004	30.344	0.001	0.001	0.000	0.000	0.000	0.000
22	B	53	LEU	0	-0.002	0.012	27.199	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	54	ASN	0	0.008	-0.009	31.832	0.005	0.005	0.000	0.000	0.000	0.000
24	B	55	PRO	0	0.006	0.018	33.737	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	56	ARG	1	0.832	0.908	32.257	0.081	0.081	0.000	0.000	0.000	0.000
26	B	57	MET	0	-0.022	0.001	35.371	0.000	0.000	0.000	0.000	0.000	0.000
27	B	58	GLY	0	0.051	0.027	38.179	0.002	0.002	0.000	0.000	0.000	0.000
28	B	59	GLN	0	-0.002	0.017	39.403	0.002	0.002	0.000	0.000	0.000	0.000
29	B	60	PRO	0	-0.021	-0.009	38.443	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	61	PRO	0	0.007	-0.012	37.006	0.002	0.002	0.000	0.000	0.000	0.000
31	B	62	THR	0	0.004	0.028	40.176	0.002	0.002	0.000	0.000	0.000	0.000
32	B	63	PRO	0	0.010	-0.016	42.468	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	64	GLU	-1	-0.892	-0.960	43.856	-0.045	-0.045	0.000	0.000	0.000	0.000
34	B	65	SER	0	-0.059	-0.039	46.340	0.001	0.001	0.000	0.000	0.000	0.000
35	B	66	LEU	0	-0.005	-0.012	49.044	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	67	THR	0	0.003	-0.007	51.293	0.001	0.001	0.000	0.000	0.000	0.000
37	B	68	GLU	-1	-0.898	-0.923	50.288	-0.031	-0.031	0.000	0.000	0.000	0.000
38	B	69	GLY	0	-0.018	-0.015	47.740	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	70	GLY	0	0.090	0.052	45.839	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	71	GLN	0	-0.022	-0.010	46.450	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	72	TYR	0	-0.081	-0.041	45.666	0.000	0.000	0.000	0.000	0.000	0.000
42	B	73	TYR	0	0.038	0.035	38.030	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	74	GLY	0	0.011	0.005	40.587	0.001	0.001	0.000	0.000	0.000	0.000
44	B	75	TRP	0	-0.039	-0.045	41.629	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	76	SER	0	0.014	0.041	41.391	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	77	ARG	1	0.860	0.920	42.602	0.041	0.041	0.000	0.000	0.000	0.000
47	B	78	GLY	0	0.000	-0.011	45.220	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	79	ILE	0	0.015	0.004	43.750	0.000	0.000	0.000	0.000	0.000	0.000
49	B	80	ASN	0	-0.038	-0.009	45.252	0.000	0.000	0.000	0.000	0.000	0.000
50	B	81	LEU	0	0.005	-0.003	46.043	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	82	ALA	0	0.031	0.027	46.179	0.001	0.001	0.000	0.000	0.000	0.000
52	B	83	THR	0	-0.033	-0.019	47.909	0.001	0.001	0.000	0.000	0.000	0.000
53	B	84	SER	0	-0.019	-0.019	49.710	0.001	0.001	0.000	0.000	0.000	0.000
54	B	85	ASP	-1	-0.820	-0.887	47.552	-0.029	-0.029	0.000	0.000	0.000	0.000
55	B	86	THR	0	0.015	0.007	46.307	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	87	GLU	-1	-0.910	-0.929	46.412	-0.027	-0.027	0.000	0.000	0.000	0.000
57	B	88	ASP	-1	-0.773	-0.885	42.076	-0.039	-0.039	0.000	0.000	0.000	0.000
58	B	89	SER	0	-0.026	-0.012	42.639	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	90	PRO	0	0.029	0.038	39.789	0.001	0.001	0.000	0.000	0.000	0.000
60	B	91	GLY	0	0.033	0.009	41.249	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	92	ASN	0	0.064	0.018	37.761	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	93	ASN	0	-0.021	-0.001	38.634	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	94	THR	0	-0.060	-0.042	40.882	0.001	0.001	0.000	0.000	0.000	0.000
64	B	95	LEU	0	0.018	0.012	36.449	0.000	0.000	0.000	0.000	0.000	0.000
65	B	96	PRO	0	-0.001	0.005	35.729	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	97	THR	0	-0.027	-0.013	31.485	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	98	TRP	0	-0.048	-0.035	26.574	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	99	SER	0	-0.020	-0.011	29.543	0.003	0.003	0.000	0.000	0.000	0.000
69	B	100	MET	0	-0.091	-0.046	22.440	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	101	ALA	0	0.036	0.012	24.848	0.009	0.009	0.000	0.000	0.000	0.000
71	B	102	LYS	1	0.904	0.972	17.869	0.217	0.217	0.000	0.000	0.000	0.000
72	B	103	LEU	0	-0.010	-0.012	22.094	0.013	0.013	0.000	0.000	0.000	0.000
73	B	104	GLN	0	0.008	-0.006	18.433	-0.024	-0.024	0.000	0.000	0.000	0.000
74	B	105	LEU	0	0.006	0.016	17.490	0.013	0.013	0.000	0.000	0.000	0.000
75	B	106	PRO	0	-0.013	-0.007	20.096	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	107	MET	0	0.012	0.009	16.238	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	108	LEU	0	-0.054	-0.023	14.974	0.025	0.025	0.000	0.000	0.000	0.000
78	B	109	ASN	0	-0.015	-0.012	12.266	0.054	0.054	0.000	0.000	0.000	0.000
79	B	110	GLU	-1	-0.941	-0.963	14.776	-0.067	-0.067	0.000	0.000	0.000	0.000
80	B	111	ASP	-1	-0.811	-0.884	13.518	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	112	LEU	0	-0.003	-0.010	9.148	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	113	THR	0	-0.070	-0.057	8.662	-0.020	-0.020	0.000	0.000	0.000	0.000
83	B	114	CYS	0	-0.046	-0.020	10.487	0.116	0.116	0.000	0.000	0.000	0.000
84	B	115	ASP	-1	-0.846	-0.927	9.459	0.426	0.426	0.000	0.000	0.000	0.000
85	B	116	THR	0	-0.050	-0.026	9.042	0.040	0.040	0.000	0.000	0.000	0.000
86	B	117	LEU	0	-0.056	-0.010	7.590	-0.043	-0.043	0.000	0.000	0.000	0.000
87	B	118	GLN	0	0.009	-0.007	11.243	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	119	MET	0	-0.009	0.012	7.274	-0.094	-0.094	0.000	0.000	0.000	0.000
89	B	120	TRP	0	-0.006	-0.002	13.050	0.043	0.043	0.000	0.000	0.000	0.000
90	B	121	GLU	-1	-0.703	-0.801	15.043	-0.290	-0.290	0.000	0.000	0.000	0.000
91	B	122	ALA	0	-0.007	-0.011	16.911	0.039	0.039	0.000	0.000	0.000	0.000
92	B	123	VAL	0	0.023	0.004	19.883	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	124	SER	0	0.016	-0.008	22.406	0.007	0.007	0.000	0.000	0.000	0.000
94	B	125	VAL	0	-0.021	-0.012	25.298	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	126	LYS	1	0.907	0.963	27.273	0.082	0.082	0.000	0.000	0.000	0.000
96	B	127	THR	0	-0.047	-0.037	29.535	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	128	GLU	-1	-0.894	-0.959	31.583	-0.061	-0.061	0.000	0.000	0.000	0.000
98	B	129	VAL	0	-0.032	0.002	34.846	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	130	VAL	0	0.032	0.014	36.699	0.004	0.004	0.000	0.000	0.000	0.000
100	B	131	GLY	0	0.080	0.022	39.597	0.000	0.000	0.000	0.000	0.000	0.000
101	B	132	SER	0	0.022	0.030	42.712	0.002	0.002	0.000	0.000	0.000	0.000
102	B	133	GLY	0	0.036	0.022	44.186	0.002	0.002	0.000	0.000	0.000	0.000
103	B	134	SER	0	-0.040	-0.043	45.471	0.002	0.002	0.000	0.000	0.000	0.000
104	B	135	LEU	0	-0.023	-0.023	44.251	0.001	0.001	0.000	0.000	0.000	0.000
105	B	136	LEU	0	-0.020	-0.002	48.510	0.001	0.001	0.000	0.000	0.000	0.000
106	B	137	ASP	-1	-0.889	-0.923	51.349	-0.031	-0.031	0.000	0.000	0.000	0.000
107	B	138	VAL	0	0.036	0.015	53.126	0.000	0.000	0.000	0.000	0.000	0.000
108	B	139	HIS	1	0.845	0.909	55.450	0.032	0.032	0.000	0.000	0.000	0.000
109	B	140	GLY	0	0.013	0.016	55.644	0.001	0.001	0.000	0.000	0.000	0.000
110	B	141	PHE	0	0.005	-0.021	56.165	0.001	0.001	0.000	0.000	0.000	0.000
111	B	142	ASN	0	-0.022	-0.001	51.860	0.000	0.000	0.000	0.000	0.000	0.000
112	B	143	LYS	1	0.855	0.904	55.535	0.028	0.028	0.000	0.000	0.000	0.000
113	B	144	PRO	0	-0.041	0.002	57.361	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	145	THR	0	0.065	0.023	58.107	0.000	0.000	0.000	0.000	0.000	0.000
115	B	146	ASP	-1	-0.833	-0.880	60.518	-0.021	-0.021	0.000	0.000	0.000	0.000
116	B	147	THR	0	0.017	-0.024	61.596	0.000	0.000	0.000	0.000	0.000	0.000
117	B	148	VAL	0	-0.035	0.007	64.329	0.000	0.000	0.000	0.000	0.000	0.000
118	B	149	ASN	0	-0.049	-0.049	67.888	0.001	0.001	0.000	0.000	0.000	0.000
119	B	150	THR	0	-0.054	-0.021	63.843	0.000	0.000	0.000	0.000	0.000	0.000
120	B	151	LYS	1	0.888	0.938	65.108	0.021	0.021	0.000	0.000	0.000	0.000
121	B	152	GLY	0	0.010	0.015	63.100	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	153	ILE	0	0.009	0.001	57.138	0.000	0.000	0.000	0.000	0.000	0.000
123	B	154	SER	0	-0.041	-0.015	55.064	0.000	0.000	0.000	0.000	0.000	0.000
124	B	155	THR	0	0.007	-0.030	53.155	0.000	0.000	0.000	0.000	0.000	0.000
125	B	156	PRO	0	0.016	0.019	50.897	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	157	VAL	0	-0.052	-0.035	45.041	0.000	0.000	0.000	0.000	0.000	0.000
127	B	158	GLU	-1	-0.898	-0.941	47.363	-0.035	-0.035	0.000	0.000	0.000	0.000
128	B	159	GLY	0	-0.003	-0.003	45.743	0.000	0.000	0.000	0.000	0.000	0.000
129	B	160	SER	0	-0.066	-0.032	40.582	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	161	GLN	0	-0.035	-0.016	39.503	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	162	TYR	0	-0.008	-0.017	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	163	HIS	1	0.842	0.912	33.640	0.069	0.069	0.000	0.000	0.000	0.000
133	B	164	VAL	0	0.029	0.014	27.141	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	165	PHE	0	-0.019	-0.001	26.733	0.002	0.002	0.000	0.000	0.000	0.000
135	B	166	ALA	0	0.025	0.003	22.099	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	167	VAL	0	0.018	0.005	20.645	0.008	0.008	0.000	0.000	0.000	0.000
137	B	168	GLY	0	0.046	0.019	17.576	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	169	GLY	0	0.018	0.027	14.252	0.027	0.027	0.000	0.000	0.000	0.000
139	B	170	GLU	-1	-0.923	-0.966	10.870	-0.550	-0.550	0.000	0.000	0.000	0.000
140	B	171	PRO	0	-0.059	-0.023	14.849	0.024	0.024	0.000	0.000	0.000	0.000
141	B	172	LEU	0	-0.002	0.016	17.077	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	173	ASP	-1	-0.759	-0.887	15.458	-0.248	-0.248	0.000	0.000	0.000	0.000
143	B	174	LEU	0	-0.024	-0.010	18.808	0.010	0.010	0.000	0.000	0.000	0.000
144	B	175	GLN	0	-0.034	-0.036	21.912	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	176	GLY	0	-0.008	-0.009	24.085	0.002	0.002	0.000	0.000	0.000	0.000
146	B	177	LEU	0	-0.055	-0.023	27.396	0.001	0.001	0.000	0.000	0.000	0.000
147	B	178	VAL	0	0.023	0.021	30.636	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	179	THR	0	0.027	0.006	34.151	0.000	0.000	0.000	0.000	0.000	0.000
149	B	180	ASP	-1	-0.769	-0.879	37.720	-0.033	-0.033	0.000	0.000	0.000	0.000
150	B	181	ALA	0	-0.011	0.011	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	182	ARG	1	0.732	0.811	37.159	0.031	0.031	0.000	0.000	0.000	0.000
152	B	183	THR	0	-0.050	-0.026	38.185	0.001	0.001	0.000	0.000	0.000	0.000
153	B	184	LYS	1	0.786	0.879	38.486	0.028	0.028	0.000	0.000	0.000	0.000
154	B	185	TYR	0	-0.039	-0.056	35.560	0.000	0.000	0.000	0.000	0.000	0.000
155	B	186	LYS	1	0.909	0.958	37.887	0.039	0.039	0.000	0.000	0.000	0.000
156	B	187	GLU	-1	-0.858	-0.931	35.436	-0.041	-0.041	0.000	0.000	0.000	0.000
157	B	188	GLU	-1	-0.945	-0.954	34.407	-0.044	-0.044	0.000	0.000	0.000	0.000
158	B	189	GLY	0	-0.036	-0.038	34.554	0.002	0.002	0.000	0.000	0.000	0.000
159	B	190	VAL	0	-0.011	-0.009	32.610	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	191	VAL	0	-0.014	0.005	26.311	0.002	0.002	0.000	0.000	0.000	0.000
161	B	192	THR	0	0.041	0.006	29.745	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	193	ILE	0	0.062	0.009	28.205	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	194	LYS	1	0.841	0.938	28.609	0.037	0.037	0.000	0.000	0.000	0.000
164	B	195	THR	0	-0.009	0.008	28.157	0.001	0.001	0.000	0.000	0.000	0.000
165	B	196	ILE	0	-0.030	-0.012	23.370	0.000	0.000	0.000	0.000	0.000	0.000
166	B	197	THR	0	0.001	-0.010	25.662	0.002	0.002	0.000	0.000	0.000	0.000
167	B	198	LYS	1	0.858	0.936	25.947	0.062	0.062	0.000	0.000	0.000	0.000
168	B	199	LYS	1	0.933	0.965	30.171	0.034	0.034	0.000	0.000	0.000	0.000
169	B	200	ASP	-1	-0.831	-0.907	32.337	-0.038	-0.038	0.000	0.000	0.000	0.000
170	B	201	MET	0	-0.032	0.002	32.301	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	202	VAL	0	-0.004	-0.005	31.805	0.004	0.004	0.000	0.000	0.000	0.000
172	B	203	ASN	0	0.076	0.013	34.525	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	204	LYS	1	0.942	0.966	30.830	0.033	0.033	0.000	0.000	0.000	0.000
174	B	205	ASP	-1	-0.752	-0.846	30.028	-0.058	-0.058	0.000	0.000	0.000	0.000
175	B	206	GLN	0	-0.021	-0.002	32.059	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	207	VAL	0	-0.036	-0.016	32.044	0.000	0.000	0.000	0.000	0.000	0.000
177	B	208	LEU	0	0.010	0.006	24.631	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	209	ASN	0	-0.021	-0.026	27.611	0.005	0.005	0.000	0.000	0.000	0.000
179	B	210	PRO	0	0.002	-0.020	22.349	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	211	ILE	0	-0.033	-0.007	22.428	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	212	SER	0	-0.026	-0.020	23.724	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	213	LYS	1	0.818	0.907	19.418	0.126	0.126	0.000	0.000	0.000	0.000
183	B	214	ALA	0	0.007	0.005	21.159	0.007	0.007	0.000	0.000	0.000	0.000
184	B	215	LYS	1	0.899	0.950	13.230	0.300	0.300	0.000	0.000	0.000	0.000
185	B	216	LEU	0	-0.014	0.011	20.112	0.012	0.012	0.000	0.000	0.000	0.000
186	B	217	ASP	-1	-0.828	-0.890	20.347	-0.137	-0.137	0.000	0.000	0.000	0.000
187	B	218	LYS	1	0.856	0.915	21.995	0.113	0.113	0.000	0.000	0.000	0.000
188	B	219	ASP	-1	-0.770	-0.878	25.746	-0.092	-0.092	0.000	0.000	0.000	0.000
189	B	220	GLY	0	-0.013	-0.011	28.494	0.005	0.005	0.000	0.000	0.000	0.000
190	B	221	MET	0	-0.011	0.006	28.652	0.006	0.006	0.000	0.000	0.000	0.000
191	B	222	TYR	0	-0.002	-0.030	23.697	0.007	0.007	0.000	0.000	0.000	0.000
192	B	223	PRO	0	0.058	0.022	29.202	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	224	VAL	0	0.012	-0.002	30.653	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	225	GLU	-1	-0.906	-0.923	31.825	-0.055	-0.055	0.000	0.000	0.000	0.000
195	B	226	ILE	0	-0.052	-0.018	29.576	0.002	0.002	0.000	0.000	0.000	0.000
196	B	227	TRP	0	-0.050	-0.033	24.812	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	228	HIS	1	0.845	0.921	26.565	0.082	0.082	0.000	0.000	0.000	0.000
198	B	229	PRO	0	0.056	0.037	23.091	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	230	ASP	-1	-0.765	-0.883	19.004	-0.145	-0.145	0.000	0.000	0.000	0.000
200	B	231	PRO	0	-0.029	-0.014	19.693	-0.019	-0.019	0.000	0.000	0.000	0.000
201	B	232	ALA	0	-0.040	-0.011	18.756	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	233	LYS	1	0.830	0.901	13.484	0.243	0.243	0.000	0.000	0.000	0.000
203	B	234	ASN	0	-0.053	-0.025	15.638	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	235	GLU	-1	-0.874	-0.929	11.112	-0.363	-0.363	0.000	0.000	0.000	0.000
205	B	236	ASN	0	-0.025	-0.005	11.260	0.005	0.005	0.000	0.000	0.000	0.000
206	B	237	THR	0	-0.003	-0.021	13.772	0.011	0.011	0.000	0.000	0.000	0.000
207	B	238	ARG	1	0.931	0.997	17.451	0.232	0.232	0.000	0.000	0.000	0.000
208	B	239	TYR	0	0.026	-0.003	20.438	0.013	0.013	0.000	0.000	0.000	0.000
209	B	240	PHE	0	0.008	0.002	23.638	0.004	0.004	0.000	0.000	0.000	0.000
210	B	241	GLY	0	0.008	-0.003	27.260	0.002	0.002	0.000	0.000	0.000	0.000
211	B	242	ASN	0	-0.051	-0.022	29.934	0.005	0.005	0.000	0.000	0.000	0.000
212	B	243	TYR	0	0.051	0.011	33.521	0.000	0.000	0.000	0.000	0.000	0.000
213	B	244	THR	0	-0.009	0.014	36.170	0.002	0.002	0.000	0.000	0.000	0.000
214	B	245	GLY	0	0.059	0.040	39.985	0.000	0.000	0.000	0.000	0.000	0.000
215	B	246	GLY	0	0.025	0.027	41.937	0.001	0.001	0.000	0.000	0.000	0.000
216	B	247	THR	0	0.030	-0.008	45.256	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	248	THR	0	0.018	-0.003	47.935	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	249	THR	0	-0.061	-0.030	44.895	0.001	0.001	0.000	0.000	0.000	0.000
219	B	250	PRO	0	0.059	0.027	47.005	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	251	PRO	0	0.017	0.013	43.909	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	252	VAL	0	-0.048	-0.013	42.715	0.002	0.002	0.000	0.000	0.000	0.000
222	B	253	LEU	0	-0.033	-0.032	37.975	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	254	GLN	0	-0.017	0.002	39.565	0.000	0.000	0.000	0.000	0.000	0.000
224	B	255	PHE	0	-0.004	-0.005	38.981	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	256	THR	0	0.020	0.023	38.265	0.003	0.003	0.000	0.000	0.000	0.000
226	B	257	ASN	0	0.072	0.050	37.251	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	258	THR	0	-0.031	-0.037	37.396	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	259	LEU	0	0.016	0.024	33.590	0.000	0.000	0.000	0.000	0.000	0.000
229	B	260	THR	0	-0.009	-0.019	29.349	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	261	THR	0	-0.028	0.004	26.589	0.004	0.004	0.000	0.000	0.000	0.000
231	B	262	VAL	0	0.016	-0.006	24.578	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	263	LEU	0	-0.033	-0.028	21.051	0.000	0.000	0.000	0.000	0.000	0.000
233	B	264	LEU	0	-0.043	-0.017	20.183	-0.019	-0.019	0.000	0.000	0.000	0.000
234	B	265	ASP	-1	-0.824	-0.910	16.802	-0.240	-0.240	0.000	0.000	0.000	0.000
235	B	266	GLU	-1	-0.902	-0.957	18.730	-0.186	-0.186	0.000	0.000	0.000	0.000
236	B	267	ASN	0	-0.097	-0.049	17.220	0.041	0.041	0.000	0.000	0.000	0.000
237	B	268	GLY	0	-0.029	-0.011	19.563	0.005	0.005	0.000	0.000	0.000	0.000
238	B	269	VAL	0	-0.041	-0.034	14.170	0.005	0.005	0.000	0.000	0.000	0.000
239	B	270	GLY	0	0.005	0.015	17.587	0.005	0.005	0.000	0.000	0.000	0.000
240	B	271	PRO	0	-0.074	-0.034	15.087	-0.040	-0.040	0.000	0.000	0.000	0.000
241	B	272	LEU	0	0.054	0.029	10.547	0.033	0.033	0.000	0.000	0.000	0.000
242	B	273	CYS	0	-0.047	-0.021	12.720	-0.019	-0.019	0.000	0.000	0.000	0.000
243	B	274	LYS	1	0.947	0.969	3.618	2.574	2.733	0.001	-0.053	-0.107	0.000
244	B	275	GLY	0	0.006	0.006	10.216	-0.010	-0.010	0.000	0.000	0.000	0.000
245	B	276	GLU	-1	-0.859	-0.945	12.657	-0.219	-0.219	0.000	0.000	0.000	0.000
246	B	277	GLY	0	-0.022	-0.012	15.403	0.045	0.045	0.000	0.000	0.000	0.000
247	B	278	LEU	0	-0.001	0.000	16.916	-0.029	-0.029	0.000	0.000	0.000	0.000
248	B	279	TYR	0	-0.016	-0.015	16.124	0.024	0.024	0.000	0.000	0.000	0.000
249	B	280	LEU	0	0.010	0.018	20.450	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	281	SER	0	0.004	-0.012	23.226	0.001	0.001	0.000	0.000	0.000	0.000
251	B	282	CYS	0	-0.018	-0.011	25.322	0.000	0.000	0.000	0.000	0.000	0.000
252	B	283	VAL	0	0.042	0.036	28.754	0.003	0.003	0.000	0.000	0.000	0.000
253	B	284	ASP	-1	-0.773	-0.852	31.987	-0.085	-0.085	0.000	0.000	0.000	0.000
254	B	285	ILE	0	-0.004	0.004	35.212	0.003	0.003	0.000	0.000	0.000	0.000
255	B	286	MET	0	-0.013	-0.019	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	287	GLY	0	0.055	0.047	41.388	0.002	0.002	0.000	0.000	0.000	0.000
257	B	288	TRP	0	-0.042	-0.033	42.885	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	289	ARG	1	0.948	1.007	46.028	0.038	0.038	0.000	0.000	0.000	0.000
259	B	290	VAL	0	0.025	0.016	49.223	0.000	0.000	0.000	0.000	0.000	0.000
260	B	291	THR	0	-0.020	-0.027	51.865	0.001	0.001	0.000	0.000	0.000	0.000
261	B	292	ARG	1	0.894	0.939	54.508	0.026	0.026	0.000	0.000	0.000	0.000
262	B	293	ASN	0	-0.014	-0.004	56.627	0.002	0.002	0.000	0.000	0.000	0.000
263	B	294	TYR	0	0.022	-0.001	55.769	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	295	ASP	-1	-0.776	-0.853	53.994	-0.028	-0.028	0.000	0.000	0.000	0.000
265	B	296	VAL	0	0.019	0.037	50.028	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	297	HIS	0	0.010	-0.008	47.061	0.000	0.000	0.000	0.000	0.000	0.000
267	B	298	HIS	0	-0.090	-0.058	45.752	0.001	0.001	0.000	0.000	0.000	0.000
268	B	299	TRP	0	0.090	0.025	40.119	0.000	0.000	0.000	0.000	0.000	0.000
269	B	300	ARG	1	0.908	0.974	42.518	0.050	0.050	0.000	0.000	0.000	0.000
270	B	301	GLY	0	0.048	0.007	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	302	LEU	0	-0.074	-0.038	37.904	0.003	0.003	0.000	0.000	0.000	0.000
272	B	303	PRO	0	-0.003	0.006	35.636	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	304	ARG	1	0.845	0.892	30.112	0.096	0.096	0.000	0.000	0.000	0.000
274	B	305	TYR	0	-0.055	-0.053	32.577	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	306	PHE	0	0.023	-0.004	26.420	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	307	LYS	1	0.840	0.912	29.375	0.088	0.088	0.000	0.000	0.000	0.000
277	B	308	ILE	0	-0.017	-0.016	22.625	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	309	THR	0	0.024	0.027	25.341	0.004	0.004	0.000	0.000	0.000	0.000
279	B	310	LEU	0	-0.040	-0.025	19.213	-0.014	-0.014	0.000	0.000	0.000	0.000
280	B	311	ARG	1	0.847	0.897	19.134	0.204	0.204	0.000	0.000	0.000	0.000
281	B	312	LYS	1	0.912	0.979	17.313	0.100	0.100	0.000	0.000	0.000	0.000
282	B	313	ARG	1	0.816	0.894	14.041	0.247	0.247	0.000	0.000	0.000	0.000
283	B	314	TRP	0	0.063	0.031	13.705	-0.033	-0.033	0.000	0.000	0.000	0.000
284	B	315	VAL	0	-0.026	-0.027	8.660	-0.030	-0.030	0.000	0.000	0.000	0.000
285	B	316	LYS	1	0.882	0.937	7.390	-0.323	-0.323	0.000	0.000	0.000	0.000
286	B	317	ASN	0	-0.010	-0.018	5.464	-0.693	-0.693	0.000	0.000	0.000	0.000
287	B	318	PRO	0	0.020	0.026	2.183	1.342	1.052	1.490	-0.221	-0.979	-0.001
288	B	319	TYR	0	-0.055	-0.052	2.272	-1.971	-3.385	4.418	-1.101	-1.903	-0.020
289	B	320	PRO	0	-0.032	-0.005	3.127	0.254	0.929	0.043	-0.177	-0.541	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(B:32:GLY)