FMO DATABASE

FMODB ID: KKNJ3

Calculation Name: 2D29-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide

Ligand 3-letter code: FAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D29

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SGZ2

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	386
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6155247.582849
FMO2-HF: Nuclear repulsion	6012712.503896
FMO2-HF: Total energy	-142535.078953
FMO2-MP2: Total energy	-142960.458299

3D Structure Molmil

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-173.305	-166.262	10.256	-9.488	-7.81	-0.111

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.876

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	4	TRP	0	-0.052	-0.035	2.927	-17.248	-15.133	0.288	-1.424	-0.978	-0.010
4	A	5	PHE	0	0.083	0.044	5.383	0.083	0.175	-0.001	-0.007	-0.084	0.000
5	A	6	GLU	-1	-0.817	-0.879	1.962	-105.108	-102.367	8.995	-6.577	-5.158	-0.087
6	A	7	GLU	-1	-0.794	-0.874	4.296	-35.217	-35.088	0.000	-0.057	-0.072	0.000
7	A	8	GLY	0	-0.014	-0.024	2.487	-23.634	-21.597	0.966	-1.592	-1.411	-0.014
8	A	9	ALA	0	-0.042	-0.024	3.454	8.378	8.307	0.008	0.169	-0.107	0.000
9	A	10	GLU	-1	-0.853	-0.928	5.844	-29.237	-29.237	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.726	-0.826	5.297	-46.281	-46.281	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.933	0.954	5.020	50.695	50.695	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.044	-0.022	8.585	1.557	1.557	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.031	0.035	11.164	2.138	2.138	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.001	-0.020	9.664	1.704	1.704	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.019	-0.002	12.161	1.084	1.084	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.015	-0.008	13.488	1.287	1.287	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.004	0.020	15.940	1.096	1.096	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.862	0.886	10.411	26.896	26.896	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.850	-0.897	17.542	-15.902	-15.902	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.039	0.020	19.910	0.858	0.858	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.040	-0.016	18.807	0.781	0.781	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.825	0.886	18.090	17.137	17.137	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.026	-0.002	23.381	0.546	0.546	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.850	-0.919	25.630	-10.378	-10.378	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.043	-0.020	24.770	0.414	0.414	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.016	0.012	25.025	0.455	0.455	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.008	0.005	27.018	0.362	0.362	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.040	0.022	30.480	0.351	0.351	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.006	0.001	28.715	0.273	0.273	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.012	-0.017	30.859	0.166	0.166	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.956	-0.979	33.569	-8.227	-8.227	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.808	0.889	29.270	10.779	10.779	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.825	-0.896	33.780	-9.015	-9.015	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.956	0.980	35.458	8.724	8.724	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.022	-0.020	38.153	0.191	0.191	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.006	0.002	37.252	0.166	0.166	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.047	-0.019	37.683	0.011	0.011	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.048	0.019	32.533	-0.284	-0.284	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.030	0.022	30.905	0.169	0.169	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.021	-0.013	32.041	-0.368	-0.368	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.872	-0.920	32.482	-9.959	-9.959	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.010	0.008	27.945	-0.230	-0.230	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.011	-0.008	28.009	-0.414	-0.414	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.951	0.985	28.886	8.955	8.955	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.843	0.905	27.217	10.163	10.163	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.001	-0.004	22.833	-0.474	-0.474	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.047	-0.022	24.662	-0.496	-0.496	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.916	-0.960	26.854	-10.654	-10.654	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.084	-0.036	21.688	-0.268	-0.268	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.064	0.037	21.912	-0.704	-0.704	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.034	-0.020	20.424	-0.320	-0.320	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.003	-0.019	22.422	-0.136	-0.136	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.066	0.035	24.171	0.452	0.452	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.015	0.017	18.986	-0.280	-0.280	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.029	-0.012	18.066	-0.537	-0.537	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.015	0.006	20.772	0.289	0.289	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.005	-0.004	22.665	-0.374	-0.374	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.879	-0.934	21.041	-14.290	-14.290	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.053	-0.021	24.470	0.454	0.454	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.066	-0.074	27.213	0.278	0.278	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.004	-0.002	27.680	0.203	0.203	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.037	-0.021	24.380	0.008	0.008	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.010	-0.012	19.759	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.002	0.004	19.034	-0.698	-0.698	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.039	-0.011	15.132	-1.170	-1.170	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.019	0.009	11.599	0.779	0.779	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.025	-0.064	14.817	0.601	0.601	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.765	0.866	5.158	44.888	44.888	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.003	0.011	10.506	-0.877	-0.877	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.064	0.011	12.104	0.686	0.686	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.002	0.005	14.321	0.815	0.815	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.862	0.919	6.623	38.422	38.422	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.031	-0.005	13.391	0.452	0.452	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.004	-0.006	16.102	1.055	1.055	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.814	-0.861	14.051	-21.762	-21.762	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.009	-0.014	15.668	0.668	0.668	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.000	-0.002	17.646	0.789	0.789	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.034	-0.021	20.886	0.715	0.715	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.123	-0.070	18.600	0.872	0.872	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.011	-0.004	19.575	0.380	0.380	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.779	-0.893	24.254	-10.342	-10.342	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.090	0.044	25.435	-0.338	-0.338	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.024	-0.012	26.478	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.019	0.012	25.748	0.115	0.115	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.011	0.017	22.838	-0.176	-0.176	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.023	0.004	24.447	-0.166	-0.166	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.035	-0.009	26.818	0.238	0.238	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.016	0.014	22.162	0.074	0.074	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.021	0.011	22.923	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.005	-0.011	24.015	0.107	0.107	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.012	0.032	26.598	0.452	0.452	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.034	-0.028	22.973	0.051	0.051	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.039	-0.032	23.384	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.053	-0.025	25.068	0.209	0.209	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.027	-0.004	28.839	0.174	0.174	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.018	-0.003	26.942	0.294	0.294	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.049	0.031	26.379	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.006	-0.015	27.048	0.021	0.021	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.007	-0.001	30.517	0.210	0.210	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.020	-0.007	24.010	0.151	0.151	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.080	-0.024	27.381	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.002	-0.014	29.075	0.113	0.113	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.011	0.015	32.376	0.354	0.354	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.004	-0.014	33.724	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.776	-0.865	32.974	-10.011	-10.011	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.061	0.028	35.321	-0.107	-0.107	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.048	-0.038	36.224	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.811	0.914	30.179	10.117	10.117	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.903	-0.965	32.767	-8.985	-8.985	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.040	-0.009	34.587	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.039	-0.032	34.040	0.027	0.027	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.013	0.001	28.214	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.065	0.043	29.984	-0.276	-0.276	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.828	0.919	31.427	8.294	8.294	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.028	-0.007	29.607	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.010	-0.007	26.628	-0.269	-0.269	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.015	-0.026	27.183	-0.230	-0.230	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.011	-0.005	29.747	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.895	-0.919	30.880	-8.361	-8.361	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.042	-0.025	33.599	0.354	0.354	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.033	0.018	30.995	-0.297	-0.297	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.064	0.019	31.656	0.341	0.341	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.042	-0.006	32.243	-0.214	-0.214	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.029	-0.018	32.426	0.058	0.058	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.045	0.015	34.561	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.002	0.010	34.704	0.190	0.190	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.008	-0.005	36.544	0.214	0.214	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.680	-0.794	39.078	-7.142	-7.142	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.022	-0.018	42.857	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.019	0.018	45.303	0.052	0.052	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.049	-0.019	42.356	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.071	0.020	38.710	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.004	0.001	36.585	-0.191	-0.191	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.815	-0.891	37.511	-7.687	-7.687	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.040	0.017	37.370	0.206	0.206	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.012	0.009	39.338	0.093	0.093	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.056	-0.028	41.388	0.203	0.203	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.057	-0.004	40.615	0.201	0.201	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.834	0.886	44.306	6.877	6.877	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.037	-0.032	44.539	0.155	0.155	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.835	0.918	46.237	5.959	5.959	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.023	0.005	46.098	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.848	-0.911	48.249	-5.945	-5.945	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.736	0.854	49.992	6.293	6.293	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.020	-0.009	52.435	0.143	0.143	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.912	-0.960	53.809	-5.599	-5.599	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.031	0.011	52.495	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.011	0.001	49.333	-0.142	-0.142	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.025	-0.018	46.961	0.122	0.122	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.900	0.938	49.878	6.008	6.008	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.012	-0.006	44.361	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.013	-0.014	48.495	0.051	0.051	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.028	0.009	47.747	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.055	-0.030	45.833	0.080	0.080	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.736	0.867	40.620	7.699	7.699	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.059	0.014	41.004	0.206	0.206	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.020	-0.020	37.416	-0.148	-0.148	0.000	0.000	0.000	0.000
158	A	159	ILE	0	-0.029	0.004	36.155	-0.271	-0.271	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.041	0.006	30.948	0.243	0.243	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.027	-0.029	30.468	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.018	0.022	34.883	0.178	0.178	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.052	-0.063	38.416	0.250	0.250	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.027	-0.001	34.985	0.175	0.175	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.017	0.008	35.933	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.014	0.016	36.195	0.325	0.325	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.007	-0.009	34.876	0.203	0.203	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.045	-0.028	35.998	-0.176	-0.176	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.040	0.025	33.704	0.098	0.098	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.067	-0.035	36.743	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	171	MET	0	-0.009	0.009	35.476	0.045	0.045	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.019	0.003	39.957	0.115	0.115	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.791	0.881	43.660	6.931	6.931	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.029	0.013	45.525	0.047	0.047	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.840	-0.859	47.475	-6.566	-6.566	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.029	0.012	48.606	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.016	0.007	47.509	-0.078	-0.078	0.000	0.000	0.000	0.000
177	A	178	PRO	0	-0.012	-0.004	47.341	0.136	0.136	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.020	-0.010	48.940	0.075	0.075	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.033	0.002	48.325	-0.136	-0.136	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.847	-0.944	46.039	-6.711	-6.711	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.835	0.906	44.301	6.699	6.699	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.866	0.923	43.561	7.270	7.270	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.063	0.038	39.481	0.081	0.081	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.046	0.037	41.643	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.020	0.012	43.791	0.136	0.136	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.053	-0.014	40.483	0.093	0.093	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.027	-0.001	40.943	-0.147	-0.147	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.011	0.005	37.142	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.019	0.011	39.151	0.137	0.137	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.025	0.013	36.501	-0.156	-0.156	0.000	0.000	0.000	0.000
191	A	192	PHE	0	0.006	-0.007	38.392	0.182	0.182	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.052	0.020	37.100	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.810	0.877	39.961	7.985	7.985	0.000	0.000	0.000	0.000
194	A	195	PRO	0	-0.030	-0.010	42.092	0.122	0.122	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.856	-0.921	45.634	-6.490	-6.490	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.858	0.916	48.678	6.346	6.346	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.050	0.028	49.564	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.014	0.002	42.741	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.807	0.899	47.381	6.253	6.253	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.021	0.011	43.217	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.001	0.004	45.297	0.177	0.177	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.897	0.940	46.162	6.825	6.825	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.918	0.947	40.508	7.809	7.809	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.931	-0.981	41.280	-7.582	-7.582	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.825	-0.889	41.146	-7.854	-7.854	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.827	0.915	34.522	9.069	9.069	0.000	0.000	0.000	0.000
207	A	208	LEU	0	-0.004	0.006	35.738	0.040	0.040	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.091	0.037	33.643	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.045	-0.016	28.786	0.117	0.117	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.049	-0.020	32.373	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.006	0.006	33.406	0.185	0.185	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.021	0.013	31.219	-0.100	-0.100	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.736	-0.848	32.950	-8.283	-8.283	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.045	-0.035	34.903	-0.254	-0.254	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.001	0.013	37.293	0.201	0.201	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.033	-0.008	40.423	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.023	0.003	39.593	0.027	0.027	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.021	-0.010	43.941	0.018	0.018	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.015	-0.009	44.052	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.797	-0.898	48.334	-6.044	-6.044	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.844	-0.918	52.011	-5.850	-5.850	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.032	0.009	45.078	0.049	0.049	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.034	-0.007	49.546	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.014	-0.002	44.366	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.057	0.032	45.093	0.117	0.117	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.770	-0.882	45.916	-6.600	-6.600	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.923	-0.967	42.559	-7.116	-7.116	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.001	0.017	41.355	-0.232	-0.232	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.058	-0.018	40.762	-0.138	-0.138	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.026	0.002	33.981	-0.077	-0.077	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.066	0.036	36.839	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.875	-0.926	37.410	-7.620	-7.620	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.884	0.910	40.462	6.562	6.562	0.000	0.000	0.000	0.000
234	A	235	GLY	0	-0.053	-0.020	43.384	0.057	0.057	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.866	0.903	38.967	7.769	7.769	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.072	0.051	37.164	-0.222	-0.222	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.004	-0.021	36.032	-0.257	-0.257	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.015	-0.011	31.153	-0.285	-0.285	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.824	-0.927	31.827	-9.728	-9.728	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.008	-0.002	30.935	-0.377	-0.377	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.032	-0.016	31.091	-0.284	-0.284	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.840	0.918	27.542	10.597	10.597	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.001	0.021	26.347	-0.551	-0.551	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.018	-0.009	26.538	-0.368	-0.368	0.000	0.000	0.000	0.000
245	A	246	ASP	-1	-0.807	-0.877	24.544	-12.109	-12.109	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.017	0.002	22.224	-0.672	-0.672	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.026	0.014	21.943	-0.660	-0.660	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.856	0.924	23.362	11.123	11.123	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.003	0.007	17.116	-0.288	-0.288	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.041	0.031	19.119	-0.710	-0.710	0.000	0.000	0.000	0.000
251	A	252	ILE	0	-0.027	-0.026	20.762	-0.095	-0.095	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.002	-0.005	19.528	0.158	0.158	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.029	0.020	16.827	-0.139	-0.139	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.028	-0.010	18.334	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.024	-0.010	21.508	0.279	0.279	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.006	-0.002	15.783	0.260	0.260	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.038	0.019	18.581	-0.132	-0.132	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.047	-0.021	19.448	0.320	0.320	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.017	0.002	22.219	0.420	0.420	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.023	-0.012	16.558	-0.483	-0.483	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.031	0.028	19.845	0.194	0.194	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.028	-0.025	22.206	0.538	0.538	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.007	0.013	19.533	0.454	0.454	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.765	-0.857	18.903	-16.616	-16.616	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.015	-0.011	22.026	0.521	0.521	0.000	0.000	0.000	0.000
266	A	267	ALA	0	0.009	0.005	25.639	0.486	0.486	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.013	-0.008	20.572	0.380	0.380	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.032	-0.012	24.801	0.295	0.295	0.000	0.000	0.000	0.000
269	A	270	TYR	0	0.001	-0.005	26.268	0.476	0.476	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.004	-0.011	28.054	0.382	0.382	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.929	0.971	24.562	12.745	12.745	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.005	0.009	29.096	0.170	0.170	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.911	0.975	31.609	8.755	8.755	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.894	-0.950	34.273	-8.774	-8.774	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.066	-0.049	36.856	0.191	0.191	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.049	-0.035	39.068	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.009	0.005	40.784	0.036	0.036	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.919	0.967	35.561	8.606	8.606	0.000	0.000	0.000	0.000
279	A	280	PRO	0	0.030	0.019	31.901	0.089	0.089	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.007	-0.007	32.255	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.027	0.002	28.232	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.888	-0.941	30.036	-9.607	-9.607	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.032	-0.007	32.237	0.222	0.222	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.845	-0.918	31.358	-9.851	-9.851	0.000	0.000	0.000	0.000
285	A	286	GLY	0	-0.036	-0.014	31.386	-0.216	-0.216	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.058	-0.032	29.550	0.026	0.026	0.000	0.000	0.000	0.000
287	A	288	SER	0	0.050	0.004	27.389	-0.345	-0.345	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.015	-0.002	26.407	-0.537	-0.537	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.964	0.993	26.492	9.441	9.441	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.011	-0.004	24.124	-0.437	-0.437	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.012	0.010	22.136	-0.759	-0.759	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.897	-0.938	21.870	-11.933	-11.933	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.044	0.021	22.405	-0.593	-0.593	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.002	-0.010	18.387	-0.670	-0.670	0.000	0.000	0.000	0.000
295	A	296	THR	0	-0.048	-0.029	17.724	-1.293	-1.293	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.958	-0.990	18.428	-13.496	-13.496	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.006	-0.007	18.069	-0.278	-0.278	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.842	-0.905	11.128	-27.561	-27.561	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.027	-0.012	14.562	-1.064	-1.064	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.024	-0.013	16.804	-0.213	-0.213	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.797	0.865	11.121	22.732	22.732	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.013	-0.006	10.520	-1.120	-1.120	0.000	0.000	0.000	0.000
303	A	304	LEU	0	-0.032	-0.010	13.335	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.005	-0.047	13.101	0.021	0.021	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.004	0.010	9.086	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.911	0.962	12.625	16.603	16.603	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.023	-0.019	14.560	0.577	0.577	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.012	-0.005	13.498	0.757	0.757	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.820	-0.907	10.243	-29.565	-29.565	0.000	0.000	0.000	0.000
310	A	311	LEU	0	-0.069	-0.036	13.593	0.779	0.779	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.915	0.964	17.243	16.582	16.582	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.756	-0.853	13.992	-20.046	-20.046	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.041	-0.015	15.618	0.290	0.290	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.005	0.010	17.167	0.773	0.773	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.891	0.952	17.908	17.301	17.301	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.002	-0.009	21.609	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.037	0.007	20.331	-0.341	-0.341	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.049	-0.043	22.214	-0.114	-0.114	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.017	0.009	24.117	0.280	0.280	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.825	-0.934	19.275	-14.675	-14.675	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.024	0.016	20.956	-0.370	-0.370	0.000	0.000	0.000	0.000
322	A	323	ALA	0	-0.013	-0.010	22.232	0.104	0.104	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.002	-0.021	22.153	-0.330	-0.330	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.028	0.023	19.099	0.058	0.058	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.833	0.927	20.735	11.606	11.606	0.000	0.000	0.000	0.000
326	A	327	LEU	0	-0.034	-0.008	23.436	0.415	0.415	0.000	0.000	0.000	0.000
327	A	328	PHE	0	-0.027	-0.012	20.822	0.299	0.299	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.055	0.021	20.310	0.091	0.091	0.000	0.000	0.000	0.000
329	A	330	SER	0	-0.031	-0.026	21.974	0.382	0.382	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.843	-0.900	25.455	-10.097	-10.097	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.053	0.039	22.600	0.286	0.286	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.010	0.011	22.892	0.121	0.121	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.032	-0.013	24.286	0.360	0.360	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.831	0.916	27.077	11.607	11.607	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.054	0.023	23.971	0.256	0.256	0.000	0.000	0.000	0.000
336	A	337	CYS	0	-0.067	-0.035	25.929	0.104	0.104	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.948	-0.968	28.018	-9.273	-9.273	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.829	-0.916	27.674	-10.965	-10.965	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.006	0.004	27.192	0.158	0.158	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.042	-0.018	29.212	0.263	0.263	0.000	0.000	0.000	0.000
341	A	342	GLN	0	-0.032	-0.021	32.819	0.307	0.307	0.000	0.000	0.000	0.000
342	A	343	ILE	0	-0.062	-0.026	28.640	0.242	0.242	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.013	-0.003	30.340	0.095	0.095	0.000	0.000	0.000	0.000
344	A	345	GLY	0	-0.007	0.006	33.886	0.306	0.306	0.000	0.000	0.000	0.000
345	A	346	GLY	0	-0.022	-0.018	37.121	0.010	0.010	0.000	0.000	0.000	0.000
346	A	347	TYR	0	-0.015	-0.017	36.234	0.132	0.132	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.039	0.018	34.461	-0.133	-0.133	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.029	-0.017	35.308	-0.120	-0.120	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.027	-0.008	37.426	0.211	0.211	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.846	0.909	36.491	8.395	8.395	0.000	0.000	0.000	0.000
351	A	352	ASP	-1	-0.924	-0.945	36.168	-8.337	-8.337	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.031	-0.018	32.872	-0.274	-0.274	0.000	0.000	0.000	0.000
353	A	354	PRO	0	-0.022	-0.003	28.716	0.124	0.124	0.000	0.000	0.000	0.000
354	A	355	VAL	0	0.019	0.017	28.618	-0.158	-0.158	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.697	-0.825	30.501	-9.122	-9.122	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.884	0.953	27.693	11.063	11.063	0.000	0.000	0.000	0.000
357	A	358	TYR	0	0.011	0.007	25.588	-0.029	-0.029	0.000	0.000	0.000	0.000
358	A	359	TRP	0	0.055	0.015	28.341	-0.091	-0.091	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.683	0.781	30.429	9.168	9.168	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.854	-0.939	28.293	-10.663	-10.663	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.035	0.019	26.614	-0.128	-0.128	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.890	0.971	27.994	9.494	9.494	0.000	0.000	0.000	0.000
363	A	364	LEU	0	0.028	0.011	30.797	0.186	0.186	0.000	0.000	0.000	0.000
364	A	365	THR	0	0.006	-0.012	25.406	0.001	0.001	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.902	0.947	27.913	10.227	10.227	0.000	0.000	0.000	0.000
366	A	367	ILE	0	-0.098	-0.050	29.930	0.266	0.266	0.000	0.000	0.000	0.000
367	A	368	GLY	0	0.030	0.014	30.727	0.169	0.169	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.826	-0.939	26.877	-12.196	-12.196	0.000	0.000	0.000	0.000
369	A	370	GLY	0	0.001	0.011	29.510	-0.196	-0.196	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.019	0.000	30.477	-0.284	-0.284	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.031	-0.016	30.218	-0.197	-0.197	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.868	-0.938	31.259	-9.581	-9.581	0.000	0.000	0.000	0.000
373	A	374	ILE	0	-0.009	-0.005	32.696	0.082	0.082	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.006	0.003	26.690	-0.058	-0.058	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.908	0.954	29.877	9.762	9.762	0.000	0.000	0.000	0.000
376	A	377	LEU	0	-0.026	-0.004	31.565	0.058	0.058	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.010	-0.007	28.626	0.067	0.067	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.019	-0.008	26.614	-0.104	-0.104	0.000	0.000	0.000	0.000
379	A	380	ALA	0	0.007	0.002	29.313	0.007	0.007	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.899	0.958	32.645	8.798	8.798	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.912	0.942	27.695	10.933	10.933	0.000	0.000	0.000	0.000
382	A	383	LEU	0	-0.018	-0.014	27.618	-0.115	-0.115	0.000	0.000	0.000	0.000
383	A	384	LEU	0	-0.001	-0.009	31.080	0.156	0.156	0.000	0.000	0.000	0.000
384	A	385	GLU	-1	-0.921	-0.950	32.748	-9.588	-9.588	0.000	0.000	0.000	0.000
385	A	386	ALA	0	-0.088	-0.040	30.332	0.054	0.054	0.000	0.000	0.000	0.000
386	A	387	VAL	-1	-0.960	-0.952	32.319	-9.538	-9.538	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)