FMO DATABASE

FMODB ID: 4QYMN

Calculation Name: 1D2E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | magnesium ion

Ligand 3-letter code: GDP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D2E

Chain ID: A

ChEMBL ID:

UniProt ID: P49410

Base Structure: X-ray

Registration Date: 2025-09-02

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	397
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6449920.949678
FMO2-HF: Nuclear repulsion	6295799.973619
FMO2-HF: Total energy	-154120.976059
FMO2-MP2: Total energy	-154568.081545

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:55:LYS)

Summations of interaction energy for fragment #1(A:55:LYS)

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.
-342.273	-330.916	20.205	-14.361	-17.201	-0.184

Interaction energy analysis for fragmet #1(A:55:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.675 / q_NPA : 1.835

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	57	HIS	0	0.022	0.004	3.493	-15.299	-13.846	0.012	-0.660	-0.806	-0.001
32	A	86	GLY	0	-0.013	0.002	4.275	-6.567	-6.509	-0.001	-0.008	-0.049	0.000
33	A	87	ALA	0	0.005	-0.017	5.206	-2.745	-2.725	-0.001	0.001	-0.019	0.000
62	A	116	SER	0	-0.047	-0.020	2.769	-5.299	-4.441	0.378	-0.362	-0.875	-0.003
63	A	117	THR	0	0.064	0.039	3.919	-6.628	-5.505	0.002	-0.557	-0.568	-0.003
64	A	118	ALA	0	0.017	0.004	1.735	-55.009	-55.732	11.981	-6.624	-4.634	-0.088
65	A	119	ALA	0	0.016	0.010	2.237	-23.978	-21.242	3.252	-2.691	-3.297	-0.035
66	A	120	ARG	1	0.801	0.888	2.189	37.900	42.288	3.430	-3.437	-4.380	-0.037
67	A	121	HIS	1	0.742	0.846	2.782	65.311	66.642	1.151	0.001	-2.483	-0.017
68	A	122	TYR	0	0.029	-0.020	4.211	5.252	5.365	0.001	-0.024	-0.090	0.000
4	A	58	VAL	0	-0.004	-0.005	6.136	4.301	4.301	0.000	0.000	0.000	0.000
5	A	59	ASN	0	-0.023	-0.007	8.805	-2.682	-2.682	0.000	0.000	0.000	0.000
6	A	60	VAL	0	0.020	0.005	11.463	1.484	1.484	0.000	0.000	0.000	0.000
7	A	61	GLY	0	0.084	0.033	13.887	0.280	0.280	0.000	0.000	0.000	0.000
8	A	62	THR	0	-0.081	-0.050	17.084	-0.511	-0.511	0.000	0.000	0.000	0.000
9	A	63	ILE	0	-0.010	0.000	19.408	1.008	1.008	0.000	0.000	0.000	0.000
10	A	64	GLY	0	0.066	0.021	22.700	-0.267	-0.267	0.000	0.000	0.000	0.000
11	A	65	HIS	0	0.046	0.031	26.070	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	66	VAL	0	0.014	-0.006	27.954	-0.838	-0.838	0.000	0.000	0.000	0.000
13	A	67	ASP	-1	-0.850	-0.925	29.014	-19.362	-19.362	0.000	0.000	0.000	0.000
14	A	68	HIS	0	-0.050	-0.022	26.820	-0.687	-0.687	0.000	0.000	0.000	0.000
15	A	69	GLY	0	0.033	0.022	24.462	-0.507	-0.507	0.000	0.000	0.000	0.000
16	A	70	LYS	1	0.811	0.919	21.422	22.914	22.914	0.000	0.000	0.000	0.000
17	A	71	THR	0	0.065	0.023	20.040	-1.313	-1.313	0.000	0.000	0.000	0.000
18	A	72	THR	0	-0.019	-0.012	20.086	-0.877	-0.877	0.000	0.000	0.000	0.000
19	A	73	LEU	0	0.004	0.010	16.902	-0.952	-0.952	0.000	0.000	0.000	0.000
20	A	74	THR	0	-0.003	0.001	15.648	-2.600	-2.600	0.000	0.000	0.000	0.000
21	A	75	ALA	0	0.017	0.008	15.244	-2.161	-2.161	0.000	0.000	0.000	0.000
22	A	76	ALA	0	-0.018	-0.010	16.007	-1.283	-1.283	0.000	0.000	0.000	0.000
23	A	77	ILE	0	0.017	0.008	10.652	-1.645	-1.645	0.000	0.000	0.000	0.000
24	A	78	THR	0	-0.005	-0.003	11.240	-2.903	-2.903	0.000	0.000	0.000	0.000
25	A	79	LYS	1	0.797	0.907	12.191	31.744	31.744	0.000	0.000	0.000	0.000
26	A	80	ILE	0	0.014	0.003	11.128	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	81	LEU	0	-0.021	-0.012	6.122	-2.381	-2.381	0.000	0.000	0.000	0.000
28	A	82	ALA	0	-0.065	-0.024	8.276	-4.315	-4.315	0.000	0.000	0.000	0.000
29	A	83	GLU	-1	-0.860	-0.918	10.582	-35.296	-35.296	0.000	0.000	0.000	0.000
30	A	84	GLY	0	-0.022	-0.007	8.035	1.581	1.581	0.000	0.000	0.000	0.000
31	A	85	GLY	0	-0.041	-0.019	6.745	-5.976	-5.976	0.000	0.000	0.000	0.000
34	A	88	LYS	1	0.951	0.986	8.327	36.555	36.555	0.000	0.000	0.000	0.000
35	A	89	PHE	0	0.011	0.001	11.769	0.318	0.318	0.000	0.000	0.000	0.000
36	A	90	LYS	1	0.808	0.901	14.232	33.758	33.758	0.000	0.000	0.000	0.000
37	A	91	LYS	1	0.974	0.983	16.685	25.234	25.234	0.000	0.000	0.000	0.000
38	A	92	TYR	0	0.045	0.001	20.043	-0.767	-0.767	0.000	0.000	0.000	0.000
39	A	93	GLU	-1	-0.859	-0.943	22.157	-24.374	-24.374	0.000	0.000	0.000	0.000
40	A	94	GLU	-1	-0.874	-0.928	19.542	-29.605	-29.605	0.000	0.000	0.000	0.000
41	A	95	ILE	0	-0.048	-0.015	17.197	-0.585	-0.585	0.000	0.000	0.000	0.000
42	A	96	ASP	-1	-0.848	-0.916	21.272	-22.075	-22.075	0.000	0.000	0.000	0.000
43	A	97	ASN	0	-0.099	-0.053	24.911	1.315	1.315	0.000	0.000	0.000	0.000
44	A	98	ALA	0	0.012	0.014	23.515	-0.272	-0.272	0.000	0.000	0.000	0.000
45	A	99	PRO	0	-0.020	-0.011	22.747	1.109	1.109	0.000	0.000	0.000	0.000
46	A	100	GLU	-1	-0.919	-0.954	25.605	-19.718	-19.718	0.000	0.000	0.000	0.000
47	A	101	GLU	-1	-0.880	-0.925	22.283	-27.650	-27.650	0.000	0.000	0.000	0.000
48	A	102	ARG	1	0.866	0.910	26.418	19.349	19.349	0.000	0.000	0.000	0.000
49	A	103	ALA	0	0.047	0.039	26.080	-0.228	-0.228	0.000	0.000	0.000	0.000
50	A	104	ARG	1	0.884	0.914	27.985	21.446	21.446	0.000	0.000	0.000	0.000
51	A	105	GLY	0	0.013	0.018	31.047	0.560	0.560	0.000	0.000	0.000	0.000
52	A	106	ILE	0	0.000	-0.008	30.554	0.385	0.385	0.000	0.000	0.000	0.000
53	A	107	THR	0	-0.030	-0.007	30.191	-0.516	-0.516	0.000	0.000	0.000	0.000
54	A	108	ILE	0	-0.020	-0.011	24.042	0.527	0.527	0.000	0.000	0.000	0.000
55	A	109	ASN	0	-0.014	-0.013	26.845	0.136	0.136	0.000	0.000	0.000	0.000
56	A	110	ALA	0	0.040	0.006	21.414	-0.206	-0.206	0.000	0.000	0.000	0.000
57	A	111	ALA	0	-0.021	0.007	19.757	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	112	HIS	0	-0.034	-0.013	16.305	-2.563	-2.563	0.000	0.000	0.000	0.000
59	A	113	VAL	0	-0.043	-0.023	13.335	0.053	0.053	0.000	0.000	0.000	0.000
60	A	114	GLU	-1	-0.873	-0.926	9.337	-55.628	-55.628	0.000	0.000	0.000	0.000
61	A	115	TYR	0	-0.049	-0.042	7.575	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	123	ALA	0	0.014	0.017	7.872	0.366	0.366	0.000	0.000	0.000	0.000
70	A	124	HIS	0	0.014	0.016	11.222	-2.065	-2.065	0.000	0.000	0.000	0.000
71	A	125	THR	0	0.016	-0.008	13.946	0.771	0.771	0.000	0.000	0.000	0.000
72	A	126	ASP	-1	-0.808	-0.861	17.674	-28.289	-28.289	0.000	0.000	0.000	0.000
73	A	127	CYS	0	-0.021	-0.023	20.338	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	128	PRO	0	0.037	0.027	24.057	0.246	0.246	0.000	0.000	0.000	0.000
75	A	129	GLY	0	0.018	0.015	27.212	0.521	0.521	0.000	0.000	0.000	0.000
76	A	130	HIS	0	-0.012	-0.019	28.544	-1.054	-1.054	0.000	0.000	0.000	0.000
77	A	131	ALA	0	0.025	0.000	29.636	-0.280	-0.280	0.000	0.000	0.000	0.000
78	A	132	ASP	-1	-0.772	-0.874	26.624	-21.605	-21.605	0.000	0.000	0.000	0.000
79	A	133	TYR	0	0.009	-0.001	22.088	-0.243	-0.243	0.000	0.000	0.000	0.000
80	A	134	VAL	0	0.003	0.015	26.310	-0.464	-0.464	0.000	0.000	0.000	0.000
81	A	135	LYS	1	0.845	0.921	28.713	19.164	19.164	0.000	0.000	0.000	0.000
82	A	136	ASN	0	0.048	0.047	21.022	0.010	0.010	0.000	0.000	0.000	0.000
83	A	137	MET	0	0.007	0.014	23.276	-0.587	-0.587	0.000	0.000	0.000	0.000
84	A	138	ILE	0	0.007	-0.001	25.234	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	139	THR	0	-0.077	-0.062	26.542	-0.179	-0.179	0.000	0.000	0.000	0.000
86	A	140	GLY	0	-0.025	-0.017	23.156	0.058	0.058	0.000	0.000	0.000	0.000
87	A	141	THR	0	-0.078	-0.039	22.100	-0.553	-0.553	0.000	0.000	0.000	0.000
88	A	142	ALA	0	0.014	0.014	18.227	-0.796	-0.796	0.000	0.000	0.000	0.000
89	A	143	PRO	0	-0.034	-0.011	15.685	0.694	0.694	0.000	0.000	0.000	0.000
90	A	144	LEU	0	-0.013	-0.021	15.896	-1.359	-1.359	0.000	0.000	0.000	0.000
91	A	145	ASP	-1	-0.795	-0.895	12.561	-41.130	-41.130	0.000	0.000	0.000	0.000
92	A	146	GLY	0	-0.029	-0.028	14.948	0.489	0.489	0.000	0.000	0.000	0.000
93	A	147	CYS	0	-0.073	-0.029	15.733	0.361	0.361	0.000	0.000	0.000	0.000
94	A	148	ILE	0	0.034	0.017	13.714	-0.165	-0.165	0.000	0.000	0.000	0.000
95	A	149	LEU	0	0.006	0.002	18.218	0.826	0.826	0.000	0.000	0.000	0.000
96	A	150	VAL	0	-0.027	-0.018	20.660	-0.202	-0.202	0.000	0.000	0.000	0.000
97	A	151	VAL	0	0.003	0.003	23.214	0.767	0.767	0.000	0.000	0.000	0.000
98	A	152	ALA	0	-0.026	-0.011	26.445	-0.457	-0.457	0.000	0.000	0.000	0.000
99	A	153	ALA	0	0.049	0.014	28.163	0.644	0.644	0.000	0.000	0.000	0.000
100	A	154	ASN	0	-0.017	-0.022	29.892	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	155	ASP	-1	-0.916	-0.945	31.922	-18.189	-18.189	0.000	0.000	0.000	0.000
102	A	156	GLY	0	0.051	0.034	32.139	0.511	0.511	0.000	0.000	0.000	0.000
103	A	157	PRO	0	-0.004	-0.022	30.766	-0.497	-0.497	0.000	0.000	0.000	0.000
104	A	158	MET	0	0.018	0.034	31.670	0.721	0.721	0.000	0.000	0.000	0.000
105	A	159	PRO	0	-0.006	-0.017	32.342	-0.513	-0.513	0.000	0.000	0.000	0.000
106	A	160	GLN	0	0.047	0.022	30.198	-0.624	-0.624	0.000	0.000	0.000	0.000
107	A	161	THR	0	0.007	-0.003	27.476	-0.859	-0.859	0.000	0.000	0.000	0.000
108	A	162	ARG	1	0.799	0.863	28.444	17.386	17.386	0.000	0.000	0.000	0.000
109	A	163	GLU	-1	-0.882	-0.937	30.283	-19.258	-19.258	0.000	0.000	0.000	0.000
110	A	164	HIS	0	0.017	-0.006	25.349	-0.979	-0.979	0.000	0.000	0.000	0.000
111	A	165	LEU	0	0.028	0.029	24.366	-0.855	-0.855	0.000	0.000	0.000	0.000
112	A	166	LEU	0	-0.017	0.004	26.682	-0.213	-0.213	0.000	0.000	0.000	0.000
113	A	167	LEU	0	-0.019	-0.017	27.059	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	168	ALA	0	0.047	0.015	22.536	-0.444	-0.444	0.000	0.000	0.000	0.000
115	A	169	ARG	1	0.887	0.967	23.682	23.448	23.448	0.000	0.000	0.000	0.000
116	A	170	GLN	0	-0.034	-0.032	25.811	0.029	0.029	0.000	0.000	0.000	0.000
117	A	171	ILE	0	-0.065	-0.030	21.424	0.283	0.283	0.000	0.000	0.000	0.000
118	A	172	GLY	0	-0.012	0.009	22.886	-0.674	-0.674	0.000	0.000	0.000	0.000
119	A	173	VAL	0	0.010	0.009	18.653	-1.144	-1.144	0.000	0.000	0.000	0.000
120	A	174	GLU	-1	-0.935	-0.966	19.766	-27.076	-27.076	0.000	0.000	0.000	0.000
121	A	175	HIS	1	0.833	0.919	16.705	32.575	32.575	0.000	0.000	0.000	0.000
122	A	176	VAL	0	0.028	0.011	17.997	-0.949	-0.949	0.000	0.000	0.000	0.000
123	A	177	VAL	0	0.008	0.005	15.580	0.101	0.101	0.000	0.000	0.000	0.000
124	A	178	VAL	0	0.013	0.010	18.644	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	179	TYR	0	-0.042	-0.046	18.566	-0.380	-0.380	0.000	0.000	0.000	0.000
126	A	180	VAL	0	0.041	0.018	21.105	0.666	0.666	0.000	0.000	0.000	0.000
127	A	181	ASN	0	0.035	0.006	23.525	-0.366	-0.366	0.000	0.000	0.000	0.000
128	A	182	LYS	1	0.870	0.930	24.641	21.396	21.396	0.000	0.000	0.000	0.000
129	A	183	ALA	0	0.062	0.030	26.193	0.766	0.766	0.000	0.000	0.000	0.000
130	A	184	ASP	-1	-0.877	-0.920	27.381	-21.144	-21.144	0.000	0.000	0.000	0.000
131	A	185	ALA	0	-0.035	-0.011	29.200	0.656	0.656	0.000	0.000	0.000	0.000
132	A	186	VAL	0	-0.065	-0.030	30.936	0.606	0.606	0.000	0.000	0.000	0.000
133	A	187	GLN	0	-0.038	-0.019	32.951	0.146	0.146	0.000	0.000	0.000	0.000
134	A	188	ASP	-1	-0.870	-0.940	35.004	-16.528	-16.528	0.000	0.000	0.000	0.000
135	A	189	SER	0	0.005	-0.016	32.753	-0.596	-0.596	0.000	0.000	0.000	0.000
136	A	190	GLU	-1	-0.909	-0.932	33.555	-16.674	-16.674	0.000	0.000	0.000	0.000
137	A	191	MET	0	-0.033	-0.012	33.827	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	192	VAL	0	-0.028	-0.018	28.583	-0.384	-0.384	0.000	0.000	0.000	0.000
139	A	193	GLU	-1	-0.906	-0.953	30.832	-18.702	-18.702	0.000	0.000	0.000	0.000
140	A	194	LEU	0	-0.010	-0.010	32.272	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	195	VAL	0	0.016	0.011	29.277	-0.146	-0.146	0.000	0.000	0.000	0.000
142	A	196	GLU	-1	-0.957	-0.992	27.103	-22.956	-22.956	0.000	0.000	0.000	0.000
143	A	197	LEU	0	-0.023	-0.007	29.383	-0.409	-0.409	0.000	0.000	0.000	0.000
144	A	198	GLU	-1	-0.857	-0.931	32.061	-18.207	-18.207	0.000	0.000	0.000	0.000
145	A	199	ILE	0	-0.033	-0.029	26.203	-0.273	-0.273	0.000	0.000	0.000	0.000
146	A	200	ARG	1	0.876	0.937	24.861	22.938	22.938	0.000	0.000	0.000	0.000
147	A	201	GLU	-1	-0.922	-0.948	29.207	-17.685	-17.685	0.000	0.000	0.000	0.000
148	A	202	LEU	0	-0.004	0.000	29.371	0.070	0.070	0.000	0.000	0.000	0.000
149	A	203	LEU	0	-0.040	-0.037	24.320	-0.296	-0.296	0.000	0.000	0.000	0.000
150	A	204	THR	0	-0.027	-0.024	27.947	-0.250	-0.250	0.000	0.000	0.000	0.000
151	A	205	GLU	-1	-0.829	-0.858	30.282	-17.607	-17.607	0.000	0.000	0.000	0.000
152	A	206	PHE	0	-0.060	-0.034	28.728	0.334	0.334	0.000	0.000	0.000	0.000
153	A	207	GLY	0	-0.008	-0.008	28.227	-0.616	-0.616	0.000	0.000	0.000	0.000
154	A	208	TYR	0	-0.115	-0.078	22.046	-0.653	-0.653	0.000	0.000	0.000	0.000
155	A	209	LYS	1	0.863	0.919	23.992	24.501	24.501	0.000	0.000	0.000	0.000
156	A	210	GLY	0	0.056	0.046	24.968	-0.837	-0.837	0.000	0.000	0.000	0.000
157	A	211	GLU	-1	-0.896	-0.946	26.737	-21.158	-21.158	0.000	0.000	0.000	0.000
158	A	212	GLU	-1	-0.873	-0.947	22.794	-24.015	-24.015	0.000	0.000	0.000	0.000
159	A	213	THR	0	-0.053	-0.012	21.231	-1.313	-1.313	0.000	0.000	0.000	0.000
160	A	214	PRO	0	-0.022	-0.015	17.713	0.774	0.774	0.000	0.000	0.000	0.000
161	A	215	ILE	0	0.045	0.020	20.664	-0.493	-0.493	0.000	0.000	0.000	0.000
162	A	216	ILE	0	-0.094	-0.040	17.795	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	217	VAL	0	0.056	0.040	21.069	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	218	GLY	0	-0.026	-0.032	21.785	-0.897	-0.897	0.000	0.000	0.000	0.000
165	A	219	SER	0	-0.048	-0.035	22.276	0.703	0.703	0.000	0.000	0.000	0.000
166	A	220	ALA	0	0.046	0.012	20.050	-0.739	-0.739	0.000	0.000	0.000	0.000
167	A	221	LEU	0	-0.014	0.006	20.882	-0.817	-0.817	0.000	0.000	0.000	0.000
168	A	222	CYS	0	-0.027	-0.016	23.031	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	223	ALA	0	-0.015	-0.001	17.621	-0.471	-0.471	0.000	0.000	0.000	0.000
170	A	224	LEU	0	-0.065	-0.028	18.801	-0.973	-0.973	0.000	0.000	0.000	0.000
171	A	225	GLU	-1	-0.854	-0.926	19.898	-22.263	-22.263	0.000	0.000	0.000	0.000
172	A	226	GLN	0	-0.103	-0.045	17.424	1.037	1.037	0.000	0.000	0.000	0.000
173	A	227	ARG	1	0.841	0.905	20.997	22.419	22.419	0.000	0.000	0.000	0.000
174	A	228	ASP	-1	-0.793	-0.896	22.835	-22.297	-22.297	0.000	0.000	0.000	0.000
175	A	229	PRO	0	0.002	-0.009	20.493	-0.547	-0.547	0.000	0.000	0.000	0.000
176	A	230	GLU	-1	-0.883	-0.936	20.362	-27.627	-27.627	0.000	0.000	0.000	0.000
177	A	231	LEU	0	0.080	0.040	21.844	-0.629	-0.629	0.000	0.000	0.000	0.000
178	A	232	GLY	0	0.032	0.034	20.510	-0.658	-0.658	0.000	0.000	0.000	0.000
179	A	233	LEU	0	-0.015	-0.017	14.242	-1.022	-1.022	0.000	0.000	0.000	0.000
180	A	234	LYS	1	0.872	0.932	15.778	26.142	26.142	0.000	0.000	0.000	0.000
181	A	235	SER	0	0.005	0.017	16.818	-1.636	-1.636	0.000	0.000	0.000	0.000
182	A	236	VAL	0	0.048	0.014	13.094	-1.121	-1.121	0.000	0.000	0.000	0.000
183	A	237	GLN	0	-0.023	-0.016	12.038	-0.740	-0.740	0.000	0.000	0.000	0.000
184	A	238	LYS	1	1.010	1.006	12.539	26.858	26.858	0.000	0.000	0.000	0.000
185	A	239	LEU	0	0.002	0.015	14.248	-0.167	-0.167	0.000	0.000	0.000	0.000
186	A	240	LEU	0	-0.010	-0.009	9.016	-1.842	-1.842	0.000	0.000	0.000	0.000
187	A	241	ASP	-1	-0.886	-0.943	10.543	-49.898	-49.898	0.000	0.000	0.000	0.000
188	A	242	ALA	0	0.003	0.006	11.731	-0.326	-0.326	0.000	0.000	0.000	0.000
189	A	243	VAL	0	-0.026	-0.012	10.448	0.962	0.962	0.000	0.000	0.000	0.000
190	A	244	ASP	-1	-0.784	-0.877	7.135	-76.675	-76.675	0.000	0.000	0.000	0.000
191	A	245	THR	0	-0.106	-0.051	9.659	-0.749	-0.749	0.000	0.000	0.000	0.000
192	A	246	TYR	0	-0.036	-0.015	12.786	1.295	1.295	0.000	0.000	0.000	0.000
193	A	247	ILE	0	-0.027	0.009	12.014	2.426	2.426	0.000	0.000	0.000	0.000
194	A	248	PRO	0	-0.017	0.009	11.634	-3.811	-3.811	0.000	0.000	0.000	0.000
195	A	249	VAL	0	-0.006	-0.009	7.046	-2.391	-2.391	0.000	0.000	0.000	0.000
196	A	250	PRO	0	0.026	0.023	9.774	3.292	3.292	0.000	0.000	0.000	0.000
197	A	251	THR	0	-0.024	-0.018	11.949	-0.936	-0.936	0.000	0.000	0.000	0.000
198	A	252	ARG	1	0.844	0.901	14.692	33.876	33.876	0.000	0.000	0.000	0.000
199	A	253	ASP	-1	-0.765	-0.870	17.387	-26.999	-26.999	0.000	0.000	0.000	0.000
200	A	254	LEU	0	-0.029	-0.015	17.545	1.468	1.468	0.000	0.000	0.000	0.000
201	A	255	GLU	-1	-0.881	-0.952	20.748	-26.462	-26.462	0.000	0.000	0.000	0.000
202	A	256	LYS	1	0.824	0.920	21.789	27.971	27.971	0.000	0.000	0.000	0.000
203	A	257	PRO	0	-0.037	-0.030	25.570	0.151	0.151	0.000	0.000	0.000	0.000
204	A	258	PHE	0	0.022	0.023	27.294	-0.109	-0.109	0.000	0.000	0.000	0.000
205	A	259	LEU	0	0.000	-0.002	27.643	0.863	0.863	0.000	0.000	0.000	0.000
206	A	260	LEU	0	0.011	0.025	27.849	-0.749	-0.749	0.000	0.000	0.000	0.000
207	A	261	PRO	0	0.019	0.004	29.153	0.917	0.917	0.000	0.000	0.000	0.000
208	A	262	VAL	0	-0.003	0.005	31.827	-0.224	-0.224	0.000	0.000	0.000	0.000
209	A	263	GLU	-1	-0.775	-0.877	30.119	-19.266	-19.266	0.000	0.000	0.000	0.000
210	A	264	SER	0	-0.046	-0.015	33.953	0.488	0.488	0.000	0.000	0.000	0.000
211	A	265	VAL	0	0.042	0.025	36.759	-0.215	-0.215	0.000	0.000	0.000	0.000
212	A	266	TYR	0	-0.030	-0.027	35.409	0.310	0.310	0.000	0.000	0.000	0.000
213	A	267	SER	0	0.037	0.007	40.615	0.088	0.088	0.000	0.000	0.000	0.000
214	A	268	ILE	0	0.003	0.020	37.738	0.030	0.030	0.000	0.000	0.000	0.000
215	A	269	PRO	0	0.020	-0.001	42.417	0.118	0.118	0.000	0.000	0.000	0.000
216	A	270	GLY	0	0.021	0.012	44.934	-0.119	-0.119	0.000	0.000	0.000	0.000
217	A	271	ARG	1	0.794	0.899	35.862	16.062	16.062	0.000	0.000	0.000	0.000
218	A	272	GLY	0	0.032	0.025	42.829	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	273	THR	0	-0.055	-0.057	40.938	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	274	VAL	0	-0.025	-0.010	35.682	-0.198	-0.198	0.000	0.000	0.000	0.000
221	A	275	VAL	0	-0.006	0.006	34.450	0.266	0.266	0.000	0.000	0.000	0.000
222	A	276	THR	0	0.016	-0.012	32.183	-0.405	-0.405	0.000	0.000	0.000	0.000
223	A	277	GLY	0	0.037	0.012	30.304	0.442	0.442	0.000	0.000	0.000	0.000
224	A	278	THR	0	0.021	0.024	23.824	-0.316	-0.316	0.000	0.000	0.000	0.000
225	A	279	LEU	0	-0.029	-0.016	24.362	0.743	0.743	0.000	0.000	0.000	0.000
226	A	280	GLU	-1	-0.898	-0.960	23.514	-25.193	-25.193	0.000	0.000	0.000	0.000
227	A	281	ARG	1	0.899	0.940	22.759	20.523	20.523	0.000	0.000	0.000	0.000
228	A	282	GLY	0	0.021	0.020	22.965	1.079	1.079	0.000	0.000	0.000	0.000
229	A	283	ILE	0	-0.065	-0.045	21.724	-0.761	-0.761	0.000	0.000	0.000	0.000
230	A	284	LEU	0	-0.024	0.001	24.839	0.826	0.826	0.000	0.000	0.000	0.000
231	A	285	LYS	1	0.948	0.954	27.150	20.142	20.142	0.000	0.000	0.000	0.000
232	A	286	LYS	1	0.852	0.928	29.869	17.782	17.782	0.000	0.000	0.000	0.000
233	A	287	GLY	0	-0.021	-0.021	32.878	0.030	0.030	0.000	0.000	0.000	0.000
234	A	288	ASP	-1	-0.848	-0.911	30.764	-18.804	-18.804	0.000	0.000	0.000	0.000
235	A	289	GLU	-1	-0.902	-0.950	34.393	-14.924	-14.924	0.000	0.000	0.000	0.000
236	A	290	CYS	0	-0.085	-0.051	35.126	-0.390	-0.390	0.000	0.000	0.000	0.000
237	A	291	GLU	-1	-0.844	-0.943	36.373	-14.820	-14.820	0.000	0.000	0.000	0.000
238	A	292	PHE	0	-0.003	-0.002	36.917	-0.485	-0.485	0.000	0.000	0.000	0.000
239	A	293	LEU	0	0.008	0.011	36.560	0.506	0.506	0.000	0.000	0.000	0.000
240	A	294	GLY	0	0.054	0.027	38.510	-0.396	-0.396	0.000	0.000	0.000	0.000
241	A	295	HIS	0	-0.007	-0.047	40.701	0.082	0.082	0.000	0.000	0.000	0.000
242	A	296	SER	0	-0.019	-0.008	43.960	0.287	0.287	0.000	0.000	0.000	0.000
243	A	297	LYS	1	0.861	0.942	43.715	13.899	13.899	0.000	0.000	0.000	0.000
244	A	298	ASN	0	0.030	0.011	42.930	-0.178	-0.178	0.000	0.000	0.000	0.000
245	A	299	ILE	0	-0.001	0.013	42.457	0.277	0.277	0.000	0.000	0.000	0.000
246	A	300	ARG	1	0.905	0.948	40.658	14.505	14.505	0.000	0.000	0.000	0.000
247	A	301	THR	0	-0.037	-0.032	39.916	0.381	0.381	0.000	0.000	0.000	0.000
248	A	302	VAL	0	0.009	0.015	37.639	-0.238	-0.238	0.000	0.000	0.000	0.000
249	A	303	VAL	0	0.061	0.027	32.881	0.307	0.307	0.000	0.000	0.000	0.000
250	A	304	THR	0	-0.010	-0.011	35.654	-0.129	-0.129	0.000	0.000	0.000	0.000
251	A	305	GLY	0	-0.028	-0.021	34.571	0.142	0.142	0.000	0.000	0.000	0.000
252	A	306	ILE	0	0.016	0.036	28.222	0.096	0.096	0.000	0.000	0.000	0.000
253	A	307	GLU	-1	-0.854	-0.921	30.994	-17.044	-17.044	0.000	0.000	0.000	0.000
254	A	308	MET	0	0.019	0.020	23.177	-0.119	-0.119	0.000	0.000	0.000	0.000
255	A	309	PHE	0	-0.020	-0.016	22.339	0.314	0.314	0.000	0.000	0.000	0.000
256	A	310	HIS	0	-0.004	-0.005	28.161	0.187	0.187	0.000	0.000	0.000	0.000
257	A	311	LYS	1	0.954	0.992	26.179	22.057	22.057	0.000	0.000	0.000	0.000
258	A	312	SER	0	0.012	-0.007	30.406	-0.099	-0.099	0.000	0.000	0.000	0.000
259	A	313	LEU	0	-0.031	-0.011	25.949	-0.233	-0.233	0.000	0.000	0.000	0.000
260	A	314	ASP	-1	-0.823	-0.922	29.018	-18.047	-18.047	0.000	0.000	0.000	0.000
261	A	315	ARG	1	0.800	0.873	21.378	25.265	25.265	0.000	0.000	0.000	0.000
262	A	316	ALA	0	0.023	0.023	24.206	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	317	GLU	-1	-0.833	-0.892	18.667	-29.005	-29.005	0.000	0.000	0.000	0.000
264	A	318	ALA	0	0.035	0.031	20.069	0.250	0.250	0.000	0.000	0.000	0.000
265	A	319	GLY	0	0.011	-0.001	19.337	-1.825	-1.825	0.000	0.000	0.000	0.000
266	A	320	ASP	-1	-0.840	-0.913	20.515	-26.109	-26.109	0.000	0.000	0.000	0.000
267	A	321	ASN	0	-0.034	-0.020	22.972	1.411	1.411	0.000	0.000	0.000	0.000
268	A	322	LEU	0	-0.013	-0.007	25.777	0.068	0.068	0.000	0.000	0.000	0.000
269	A	323	GLY	0	0.016	0.009	28.616	0.469	0.469	0.000	0.000	0.000	0.000
270	A	324	ALA	0	0.018	-0.006	31.997	-0.216	-0.216	0.000	0.000	0.000	0.000
271	A	325	LEU	0	-0.050	-0.019	33.649	0.424	0.424	0.000	0.000	0.000	0.000
272	A	326	VAL	0	-0.004	-0.014	36.945	-0.144	-0.144	0.000	0.000	0.000	0.000
273	A	327	ARG	1	0.969	0.987	39.149	13.976	13.976	0.000	0.000	0.000	0.000
274	A	328	GLY	0	-0.020	-0.009	42.207	0.058	0.058	0.000	0.000	0.000	0.000
275	A	329	LEU	0	0.016	0.028	41.446	0.248	0.248	0.000	0.000	0.000	0.000
276	A	330	LYS	1	0.918	0.995	44.873	12.146	12.146	0.000	0.000	0.000	0.000
277	A	331	ARG	1	0.964	0.972	42.407	13.820	13.820	0.000	0.000	0.000	0.000
278	A	332	GLU	-1	-0.878	-0.950	44.936	-12.951	-12.951	0.000	0.000	0.000	0.000
279	A	333	ASP	-1	-0.864	-0.925	45.085	-13.019	-13.019	0.000	0.000	0.000	0.000
280	A	334	LEU	0	-0.043	-0.019	39.794	-0.129	-0.129	0.000	0.000	0.000	0.000
281	A	335	ARG	1	0.919	0.958	41.115	14.726	14.726	0.000	0.000	0.000	0.000
282	A	336	ARG	1	0.799	0.887	33.094	17.551	17.551	0.000	0.000	0.000	0.000
283	A	337	GLY	0	-0.010	0.001	36.900	0.446	0.446	0.000	0.000	0.000	0.000
284	A	338	LEU	0	-0.035	-0.006	37.748	0.050	0.050	0.000	0.000	0.000	0.000
285	A	339	VAL	0	0.013	0.003	32.476	-0.425	-0.425	0.000	0.000	0.000	0.000
286	A	340	MET	0	-0.008	0.018	32.653	0.651	0.651	0.000	0.000	0.000	0.000
287	A	341	ALA	0	0.034	0.009	32.213	-0.699	-0.699	0.000	0.000	0.000	0.000
288	A	342	LYS	1	1.001	1.013	31.339	19.294	19.294	0.000	0.000	0.000	0.000
289	A	343	PRO	0	-0.006	-0.008	33.565	0.026	0.026	0.000	0.000	0.000	0.000
290	A	344	GLY	0	-0.018	-0.006	36.764	-0.124	-0.124	0.000	0.000	0.000	0.000
291	A	345	SER	0	-0.106	-0.063	32.504	-0.221	-0.221	0.000	0.000	0.000	0.000
292	A	346	ILE	0	0.031	0.018	31.918	-0.519	-0.519	0.000	0.000	0.000	0.000
293	A	347	GLN	0	-0.006	-0.009	34.948	0.230	0.230	0.000	0.000	0.000	0.000
294	A	348	PRO	0	-0.045	-0.020	37.684	-0.205	-0.205	0.000	0.000	0.000	0.000
295	A	349	HIS	1	0.873	0.936	35.647	17.170	17.170	0.000	0.000	0.000	0.000
296	A	350	GLN	0	-0.014	-0.023	40.159	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	351	LYS	1	0.841	0.919	42.259	13.722	13.722	0.000	0.000	0.000	0.000
298	A	352	VAL	0	-0.028	-0.020	37.344	-0.272	-0.272	0.000	0.000	0.000	0.000
299	A	353	GLU	-1	-0.911	-0.952	37.598	-15.366	-15.366	0.000	0.000	0.000	0.000
300	A	354	ALA	0	-0.008	-0.006	34.784	-0.505	-0.505	0.000	0.000	0.000	0.000
301	A	355	GLN	0	0.015	0.017	32.259	0.721	0.721	0.000	0.000	0.000	0.000
302	A	356	VAL	0	-0.024	-0.031	33.297	-0.441	-0.441	0.000	0.000	0.000	0.000
303	A	357	TYR	0	0.040	-0.002	33.269	0.252	0.252	0.000	0.000	0.000	0.000
304	A	358	ILE	0	-0.030	-0.021	35.143	0.040	0.040	0.000	0.000	0.000	0.000
305	A	359	LEU	0	-0.035	0.003	34.612	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	360	THR	0	0.033	-0.007	37.512	0.611	0.611	0.000	0.000	0.000	0.000
307	A	361	LYS	1	0.909	0.952	39.607	13.882	13.882	0.000	0.000	0.000	0.000
308	A	362	GLU	-1	-0.849	-0.935	38.608	-15.250	-15.250	0.000	0.000	0.000	0.000
309	A	363	GLU	-1	-0.729	-0.792	33.982	-18.389	-18.389	0.000	0.000	0.000	0.000
310	A	364	GLY	0	-0.006	0.002	36.635	-0.240	-0.240	0.000	0.000	0.000	0.000
311	A	365	GLY	0	0.033	0.020	39.428	0.275	0.275	0.000	0.000	0.000	0.000
312	A	366	ARG	1	0.771	0.873	40.570	14.074	14.074	0.000	0.000	0.000	0.000
313	A	367	HIS	0	-0.022	-0.015	43.531	-0.298	-0.298	0.000	0.000	0.000	0.000
314	A	368	LYS	1	0.949	0.982	46.118	13.315	13.315	0.000	0.000	0.000	0.000
315	A	369	PRO	0	0.112	0.044	46.080	-0.197	-0.197	0.000	0.000	0.000	0.000
316	A	370	PHE	0	-0.058	-0.007	42.012	0.227	0.227	0.000	0.000	0.000	0.000
317	A	371	VAL	0	0.093	0.061	47.401	-0.152	-0.152	0.000	0.000	0.000	0.000
318	A	372	SER	0	0.057	0.016	48.132	-0.309	-0.309	0.000	0.000	0.000	0.000
319	A	373	HIS	0	-0.010	-0.026	48.595	0.425	0.425	0.000	0.000	0.000	0.000
320	A	374	PHE	0	-0.003	0.010	44.118	0.130	0.130	0.000	0.000	0.000	0.000
321	A	375	MET	0	-0.012	0.008	46.797	-0.065	-0.065	0.000	0.000	0.000	0.000
322	A	376	PRO	0	0.018	0.036	42.498	0.085	0.085	0.000	0.000	0.000	0.000
323	A	377	VAL	0	0.012	-0.002	41.367	0.068	0.068	0.000	0.000	0.000	0.000
324	A	378	MET	0	0.002	0.014	37.370	-0.382	-0.382	0.000	0.000	0.000	0.000
325	A	379	PHE	0	-0.006	-0.019	35.908	0.215	0.215	0.000	0.000	0.000	0.000
326	A	380	SER	0	-0.001	-0.022	32.397	-0.485	-0.485	0.000	0.000	0.000	0.000
327	A	381	LEU	0	0.021	0.022	29.406	0.370	0.370	0.000	0.000	0.000	0.000
328	A	382	THR	0	-0.022	-0.016	31.766	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	383	TRP	0	-0.040	-0.023	33.997	0.638	0.638	0.000	0.000	0.000	0.000
330	A	384	ASP	-1	-0.946	-0.963	37.118	-15.267	-15.267	0.000	0.000	0.000	0.000
331	A	385	MET	0	-0.043	-0.031	40.019	0.479	0.479	0.000	0.000	0.000	0.000
332	A	386	ALA	0	-0.004	0.013	42.389	-0.122	-0.122	0.000	0.000	0.000	0.000
333	A	387	CYS	0	-0.054	-0.032	42.445	-0.094	-0.094	0.000	0.000	0.000	0.000
334	A	388	ARG	1	0.920	0.944	44.542	12.531	12.531	0.000	0.000	0.000	0.000
335	A	389	ILE	0	0.001	0.009	42.419	-0.230	-0.230	0.000	0.000	0.000	0.000
336	A	390	ILE	0	-0.032	-0.019	44.537	0.399	0.399	0.000	0.000	0.000	0.000
337	A	391	LEU	0	-0.023	-0.004	44.293	-0.400	-0.400	0.000	0.000	0.000	0.000
338	A	392	PRO	0	0.039	0.017	42.294	0.189	0.189	0.000	0.000	0.000	0.000
339	A	393	PRO	0	0.034	0.011	44.995	0.255	0.255	0.000	0.000	0.000	0.000
340	A	394	GLY	0	0.013	0.017	47.698	-0.122	-0.122	0.000	0.000	0.000	0.000
341	A	395	LYS	1	0.753	0.867	43.592	14.348	14.348	0.000	0.000	0.000	0.000
342	A	396	GLU	-1	-0.879	-0.935	47.853	-11.915	-11.915	0.000	0.000	0.000	0.000
343	A	397	LEU	0	-0.063	-0.051	48.105	0.050	0.050	0.000	0.000	0.000	0.000
344	A	398	ALA	0	0.003	0.008	42.700	-0.189	-0.189	0.000	0.000	0.000	0.000
345	A	399	MET	0	-0.004	-0.016	42.872	0.379	0.379	0.000	0.000	0.000	0.000
346	A	400	PRO	0	-0.030	-0.034	41.235	-0.321	-0.321	0.000	0.000	0.000	0.000
347	A	401	GLY	0	0.009	-0.003	37.780	0.171	0.171	0.000	0.000	0.000	0.000
348	A	402	GLU	-1	-0.804	-0.864	37.708	-14.994	-14.994	0.000	0.000	0.000	0.000
349	A	403	ASP	-1	-0.878	-0.944	34.581	-18.177	-18.177	0.000	0.000	0.000	0.000
350	A	404	LEU	0	-0.013	-0.007	36.587	0.409	0.409	0.000	0.000	0.000	0.000
351	A	405	LYS	1	0.887	0.955	35.334	16.828	16.828	0.000	0.000	0.000	0.000
352	A	406	LEU	0	-0.023	-0.021	38.409	0.509	0.509	0.000	0.000	0.000	0.000
353	A	407	THR	0	0.054	0.031	39.519	-0.285	-0.285	0.000	0.000	0.000	0.000
354	A	408	LEU	0	-0.051	-0.029	38.534	0.175	0.175	0.000	0.000	0.000	0.000
355	A	409	ILE	0	0.027	0.017	42.251	-0.129	-0.129	0.000	0.000	0.000	0.000
356	A	410	LEU	0	0.012	-0.001	39.586	0.051	0.051	0.000	0.000	0.000	0.000
357	A	411	ARG	1	0.924	0.951	44.132	13.425	13.425	0.000	0.000	0.000	0.000
358	A	412	GLN	0	-0.010	-0.023	45.035	0.260	0.260	0.000	0.000	0.000	0.000
359	A	413	PRO	0	-0.007	0.004	42.692	-0.285	-0.285	0.000	0.000	0.000	0.000
360	A	414	MET	0	0.026	0.037	38.497	0.242	0.242	0.000	0.000	0.000	0.000
361	A	415	ILE	0	0.018	0.016	33.331	0.018	0.018	0.000	0.000	0.000	0.000
362	A	416	LEU	0	0.029	0.016	33.951	-0.260	-0.260	0.000	0.000	0.000	0.000
363	A	417	GLU	-1	-0.850	-0.926	30.577	-18.430	-18.430	0.000	0.000	0.000	0.000
364	A	418	LYS	1	0.899	0.944	30.783	17.757	17.757	0.000	0.000	0.000	0.000
365	A	419	GLY	0	0.079	0.048	27.223	-0.526	-0.526	0.000	0.000	0.000	0.000
366	A	420	GLN	0	-0.088	-0.037	27.131	-0.740	-0.740	0.000	0.000	0.000	0.000
367	A	421	ARG	1	0.900	0.948	23.676	24.384	24.384	0.000	0.000	0.000	0.000
368	A	422	PHE	0	-0.004	0.004	30.013	0.299	0.299	0.000	0.000	0.000	0.000
369	A	423	THR	0	-0.021	0.004	32.656	-0.112	-0.112	0.000	0.000	0.000	0.000
370	A	424	LEU	0	0.013	0.013	35.102	0.333	0.333	0.000	0.000	0.000	0.000
371	A	425	ARG	1	0.891	0.942	34.720	16.981	16.981	0.000	0.000	0.000	0.000
372	A	426	ASP	-1	-0.839	-0.927	41.009	-13.249	-13.249	0.000	0.000	0.000	0.000
373	A	427	GLY	0	0.009	0.006	44.572	0.021	0.021	0.000	0.000	0.000	0.000
374	A	428	ASN	0	-0.032	-0.020	43.163	-0.338	-0.338	0.000	0.000	0.000	0.000
375	A	429	ARG	1	0.865	0.936	40.462	14.311	14.311	0.000	0.000	0.000	0.000
376	A	430	THR	0	0.011	0.000	35.309	0.128	0.128	0.000	0.000	0.000	0.000
377	A	431	ILE	0	-0.045	-0.034	38.610	0.092	0.092	0.000	0.000	0.000	0.000
378	A	432	GLY	0	0.039	0.021	37.091	0.142	0.142	0.000	0.000	0.000	0.000
379	A	433	THR	0	-0.011	-0.003	30.909	-0.088	-0.088	0.000	0.000	0.000	0.000
380	A	434	GLY	0	0.033	0.010	32.861	0.247	0.247	0.000	0.000	0.000	0.000
381	A	435	LEU	0	0.025	0.037	27.344	-0.307	-0.307	0.000	0.000	0.000	0.000
382	A	436	VAL	0	-0.024	-0.017	30.878	0.643	0.643	0.000	0.000	0.000	0.000
383	A	437	THR	0	0.011	0.005	31.286	-0.431	-0.431	0.000	0.000	0.000	0.000
384	A	438	ASP	-1	-0.813	-0.911	33.125	-16.839	-16.839	0.000	0.000	0.000	0.000
385	A	439	THR	0	-0.064	-0.045	35.328	-0.093	-0.093	0.000	0.000	0.000	0.000
386	A	440	PRO	0	0.010	0.024	38.038	0.172	0.172	0.000	0.000	0.000	0.000
387	A	441	ALA	0	0.015	0.006	41.525	0.063	0.063	0.000	0.000	0.000	0.000
388	A	442	MET	0	-0.065	-0.018	44.439	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	443	THR	0	0.007	-0.032	46.943	0.272	0.272	0.000	0.000	0.000	0.000
390	A	444	GLU	-1	-0.802	-0.911	50.116	-11.772	-11.772	0.000	0.000	0.000	0.000
391	A	445	GLU	-1	-0.927	-0.949	52.053	-11.766	-11.766	0.000	0.000	0.000	0.000
392	A	446	ASP	-1	-0.745	-0.834	48.279	-13.165	-13.165	0.000	0.000	0.000	0.000
393	A	447	LYS	1	0.833	0.892	50.132	12.257	12.257	0.000	0.000	0.000	0.000
394	A	448	ASN	0	-0.079	-0.035	52.001	0.240	0.240	0.000	0.000	0.000	0.000
395	A	449	ILE	0	-0.031	0.001	50.010	0.152	0.152	0.000	0.000	0.000	0.000
396	A	450	LYS	1	0.873	0.923	53.154	11.246	11.246	0.000	0.000	0.000	0.000
397	A	451	TRP	-1	-0.902	-0.934	46.841	-11.814	-11.814	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:LYS)