FMO DATABASE

FMODB ID: QL4YY

Calculation Name: 3CX5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | (2r,5s,11r,14r)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate | stigmatellin a | (2r)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate | (5s,11r)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate | undecyl-maltoside | (1r)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate | (1r)-2-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate | (1r)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate | n-trimethyllysine | beta-d-fructofuranose | alpha-d-glucopyranose | fe2/s2 (inorganic) cluster

Ligand 3-letter code: HEM | CN3 | SMA | 8PE | CN5 | UMQ | 6PH | 9PE | 7PH | M3L | FRU | GLC | FES

Ligand of Interest (LOI):

PDB ID: 3CX5

Chain ID: A

ChEMBL ID:

UniProt ID: P07143

Base Structure: X-ray

Registration Date: 2025-10-05

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	431
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7485102.632259
FMO2-HF: Nuclear repulsion	7320661.270985
FMO2-HF: Total energy	-164441.361274
FMO2-MP2: Total energy	-164928.698963

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(A:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-50.912	-47.896	-0.025	-1.37	-1.622	-0.005

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.741 / q_NPA : 0.844

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	29	VAL	0	0.001	0.017	3.514	9.655	12.332	-0.022	-1.332	-1.324	-0.005
4	A	30	THR	0	-0.015	-0.003	3.817	1.657	1.798	-0.001	-0.027	-0.113	0.000
16	A	42	HIS	0	-0.021	-0.002	4.709	3.651	3.745	-0.001	-0.007	-0.086	0.000
17	A	43	ASN	0	0.057	0.035	4.838	-5.971	-5.867	-0.001	-0.004	-0.099	0.000
5	A	31	GLN	0	0.003	-0.022	6.210	3.301	3.301	0.000	0.000	0.000	0.000
6	A	32	LEU	0	-0.008	-0.001	10.029	0.210	0.210	0.000	0.000	0.000	0.000
7	A	33	SER	0	-0.003	-0.015	12.728	0.889	0.889	0.000	0.000	0.000	0.000
8	A	34	ASN	0	0.007	0.011	16.519	0.466	0.466	0.000	0.000	0.000	0.000
9	A	35	GLY	0	0.000	0.007	19.124	0.914	0.914	0.000	0.000	0.000	0.000
10	A	36	ILE	0	-0.014	0.013	18.419	0.418	0.418	0.000	0.000	0.000	0.000
11	A	37	VAL	0	-0.022	-0.004	15.260	-0.732	-0.732	0.000	0.000	0.000	0.000
12	A	38	VAL	0	0.036	0.007	12.401	0.408	0.408	0.000	0.000	0.000	0.000
13	A	39	ALA	0	-0.005	0.000	10.377	-1.672	-1.672	0.000	0.000	0.000	0.000
14	A	40	THR	0	-0.024	-0.037	7.546	0.260	0.260	0.000	0.000	0.000	0.000
15	A	41	GLU	-1	-0.849	-0.914	6.078	-36.871	-36.871	0.000	0.000	0.000	0.000
18	A	44	PRO	0	-0.016	-0.019	5.954	2.723	2.723	0.000	0.000	0.000	0.000
19	A	45	SER	0	-0.029	-0.022	8.957	2.816	2.816	0.000	0.000	0.000	0.000
20	A	46	ALA	0	-0.003	0.011	11.182	2.053	2.053	0.000	0.000	0.000	0.000
21	A	47	HIS	0	-0.046	-0.036	13.100	0.454	0.454	0.000	0.000	0.000	0.000
22	A	48	THR	0	-0.029	-0.021	15.264	0.660	0.660	0.000	0.000	0.000	0.000
23	A	49	ALA	0	0.000	0.005	14.082	-1.719	-1.719	0.000	0.000	0.000	0.000
24	A	50	SER	0	0.034	0.019	14.367	1.952	1.952	0.000	0.000	0.000	0.000
25	A	51	VAL	0	0.036	0.023	14.757	-1.584	-1.584	0.000	0.000	0.000	0.000
26	A	52	GLY	0	0.025	0.010	17.050	1.184	1.184	0.000	0.000	0.000	0.000
27	A	53	VAL	0	-0.014	0.012	18.052	-0.821	-0.821	0.000	0.000	0.000	0.000
28	A	54	VAL	0	-0.007	-0.009	18.371	0.528	0.528	0.000	0.000	0.000	0.000
29	A	55	PHE	0	0.036	0.017	20.879	-0.242	-0.242	0.000	0.000	0.000	0.000
30	A	56	GLY	0	0.005	0.000	23.688	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	57	SER	0	-0.042	-0.043	24.619	0.334	0.334	0.000	0.000	0.000	0.000
32	A	58	GLY	0	0.027	0.033	28.089	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.051	0.011	29.279	0.296	0.296	0.000	0.000	0.000	0.000
34	A	60	ALA	0	-0.044	-0.013	31.085	0.333	0.333	0.000	0.000	0.000	0.000
35	A	61	ASN	0	-0.059	-0.049	29.639	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	62	GLU	-1	-0.774	-0.838	33.206	-9.106	-9.106	0.000	0.000	0.000	0.000
37	A	63	ASN	0	-0.027	-0.021	36.255	0.206	0.206	0.000	0.000	0.000	0.000
38	A	64	PRO	0	0.046	-0.003	39.957	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	65	TYR	0	0.017	0.014	42.498	0.039	0.039	0.000	0.000	0.000	0.000
40	A	66	ASN	0	0.026	0.008	38.089	0.025	0.025	0.000	0.000	0.000	0.000
41	A	67	ASN	0	-0.018	-0.021	36.731	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	68	GLY	0	0.081	0.036	35.962	0.205	0.205	0.000	0.000	0.000	0.000
43	A	69	VAL	0	-0.035	-0.003	35.169	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	70	SER	0	-0.018	-0.029	30.928	-0.225	-0.225	0.000	0.000	0.000	0.000
45	A	71	ASN	0	-0.015	-0.006	31.977	-0.498	-0.498	0.000	0.000	0.000	0.000
46	A	72	LEU	0	-0.004	0.017	33.469	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	73	TRP	0	-0.001	-0.017	31.441	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	74	LYS	1	0.928	0.971	28.199	10.707	10.707	0.000	0.000	0.000	0.000
49	A	75	ASN	0	-0.040	-0.033	30.810	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	76	ILE	0	-0.030	-0.005	33.638	0.075	0.075	0.000	0.000	0.000	0.000
51	A	77	PHE	0	0.001	-0.001	25.224	0.016	0.016	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.008	-0.010	27.422	-0.215	-0.215	0.000	0.000	0.000	0.000
53	A	79	SER	0	0.023	0.009	31.227	0.212	0.212	0.000	0.000	0.000	0.000
54	A	80	LYS	1	0.944	0.967	33.729	7.966	7.966	0.000	0.000	0.000	0.000
55	A	81	GLU	-1	-0.932	-0.964	35.476	-8.205	-8.205	0.000	0.000	0.000	0.000
56	A	82	ASN	0	0.039	0.005	29.660	0.043	0.043	0.000	0.000	0.000	0.000
57	A	83	SER	0	0.014	-0.015	30.383	-0.393	-0.393	0.000	0.000	0.000	0.000
58	A	84	ALA	0	-0.061	-0.020	31.193	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	85	VAL	0	-0.018	-0.006	31.056	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	86	ALA	0	0.030	0.025	27.210	-0.158	-0.158	0.000	0.000	0.000	0.000
61	A	87	ALA	0	0.010	0.001	28.409	-0.193	-0.193	0.000	0.000	0.000	0.000
62	A	88	LYS	1	0.855	0.922	30.164	8.775	8.775	0.000	0.000	0.000	0.000
63	A	89	GLU	-1	-0.835	-0.894	26.951	-10.954	-10.954	0.000	0.000	0.000	0.000
64	A	90	GLY	0	-0.043	-0.010	26.598	-0.378	-0.378	0.000	0.000	0.000	0.000
65	A	91	LEU	0	-0.071	-0.031	23.106	-0.577	-0.577	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.020	-0.009	23.598	0.572	0.572	0.000	0.000	0.000	0.000
67	A	93	LEU	0	0.000	0.010	23.677	-0.556	-0.556	0.000	0.000	0.000	0.000
68	A	94	SER	0	-0.033	-0.030	22.378	0.089	0.089	0.000	0.000	0.000	0.000
69	A	95	SER	0	-0.008	-0.002	24.034	-0.118	-0.118	0.000	0.000	0.000	0.000
70	A	96	ASN	0	-0.018	-0.012	23.421	0.855	0.855	0.000	0.000	0.000	0.000
71	A	97	ILE	0	0.013	0.018	25.742	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	98	SER	0	-0.012	0.014	25.008	0.340	0.340	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.815	0.885	27.339	9.950	9.950	0.000	0.000	0.000	0.000
74	A	100	ASP	-1	-0.823	-0.925	25.474	-11.539	-11.539	0.000	0.000	0.000	0.000
75	A	101	PHE	0	-0.023	-0.007	21.962	-0.166	-0.166	0.000	0.000	0.000	0.000
76	A	102	GLN	0	0.027	0.016	24.448	0.551	0.551	0.000	0.000	0.000	0.000
77	A	103	SER	0	-0.053	-0.033	21.235	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	104	TYR	0	-0.011	-0.014	22.406	0.674	0.674	0.000	0.000	0.000	0.000
79	A	105	ILE	0	-0.007	-0.011	18.565	-0.581	-0.581	0.000	0.000	0.000	0.000
80	A	106	VAL	0	0.023	0.017	20.430	0.857	0.857	0.000	0.000	0.000	0.000
81	A	107	SER	0	-0.014	-0.024	18.799	-0.807	-0.807	0.000	0.000	0.000	0.000
82	A	108	SER	0	0.018	0.003	18.921	0.798	0.798	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.056	0.018	18.611	-0.817	-0.817	0.000	0.000	0.000	0.000
84	A	110	PRO	0	0.020	0.023	14.774	0.194	0.194	0.000	0.000	0.000	0.000
85	A	111	GLY	0	-0.001	-0.003	16.583	-0.406	-0.406	0.000	0.000	0.000	0.000
86	A	112	SER	0	-0.053	-0.028	18.993	0.775	0.775	0.000	0.000	0.000	0.000
87	A	113	THR	0	0.017	0.020	15.480	0.591	0.591	0.000	0.000	0.000	0.000
88	A	114	ASP	-1	-0.837	-0.933	18.178	-14.337	-14.337	0.000	0.000	0.000	0.000
89	A	115	LYS	1	0.927	0.947	20.418	12.454	12.454	0.000	0.000	0.000	0.000
90	A	116	SER	0	-0.012	-0.007	19.592	0.622	0.622	0.000	0.000	0.000	0.000
91	A	117	LEU	0	-0.012	0.000	17.413	0.280	0.280	0.000	0.000	0.000	0.000
92	A	118	ASP	-1	-0.876	-0.929	21.166	-12.376	-12.376	0.000	0.000	0.000	0.000
93	A	119	PHE	0	0.023	0.003	24.758	0.446	0.446	0.000	0.000	0.000	0.000
94	A	120	LEU	0	-0.019	-0.003	21.306	0.449	0.449	0.000	0.000	0.000	0.000
95	A	121	ASN	0	0.020	-0.003	24.279	0.507	0.507	0.000	0.000	0.000	0.000
96	A	122	GLN	0	-0.021	-0.023	25.715	0.288	0.288	0.000	0.000	0.000	0.000
97	A	123	SER	0	-0.034	-0.035	27.404	0.535	0.535	0.000	0.000	0.000	0.000
98	A	124	PHE	0	-0.061	-0.022	25.158	0.224	0.224	0.000	0.000	0.000	0.000
99	A	125	ILE	0	-0.029	0.003	25.962	0.103	0.103	0.000	0.000	0.000	0.000
100	A	126	GLN	0	-0.054	-0.013	29.963	0.263	0.263	0.000	0.000	0.000	0.000
101	A	127	GLN	0	-0.027	-0.013	31.489	0.684	0.684	0.000	0.000	0.000	0.000
102	A	128	LYS	1	0.941	0.968	33.628	8.818	8.818	0.000	0.000	0.000	0.000
103	A	129	ALA	0	0.020	-0.001	36.298	0.024	0.024	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.017	-0.004	36.537	0.056	0.056	0.000	0.000	0.000	0.000
105	A	131	LEU	0	0.061	0.031	32.456	0.178	0.178	0.000	0.000	0.000	0.000
106	A	132	LEU	0	-0.010	0.007	36.677	0.045	0.045	0.000	0.000	0.000	0.000
107	A	133	SER	0	0.014	0.028	39.334	0.277	0.277	0.000	0.000	0.000	0.000
108	A	134	SER	0	0.033	-0.004	42.391	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	135	SER	0	-0.002	0.001	44.766	0.053	0.053	0.000	0.000	0.000	0.000
110	A	136	ASN	0	0.033	0.042	37.016	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	137	PHE	0	0.000	0.016	40.024	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	138	GLU	-1	-0.831	-0.932	41.582	-7.040	-7.040	0.000	0.000	0.000	0.000
113	A	139	ALA	0	-0.057	-0.019	42.482	0.045	0.045	0.000	0.000	0.000	0.000
114	A	140	THR	0	-0.020	-0.030	36.838	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	141	LYS	1	0.838	0.927	39.953	6.940	6.940	0.000	0.000	0.000	0.000
116	A	142	LYS	1	0.950	0.968	41.919	6.707	6.707	0.000	0.000	0.000	0.000
117	A	143	SER	0	-0.052	-0.019	38.696	0.060	0.060	0.000	0.000	0.000	0.000
118	A	144	VAL	0	0.019	-0.005	36.931	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	145	LEU	0	0.030	0.021	39.485	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	146	LYS	1	0.852	0.912	42.649	7.349	7.349	0.000	0.000	0.000	0.000
121	A	147	GLN	0	-0.058	-0.032	35.197	-0.167	-0.167	0.000	0.000	0.000	0.000
122	A	148	VAL	0	0.004	-0.004	38.379	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	149	GLN	0	0.001	0.010	40.346	0.119	0.119	0.000	0.000	0.000	0.000
124	A	150	ASP	-1	-0.823	-0.900	41.221	-7.304	-7.304	0.000	0.000	0.000	0.000
125	A	151	PHE	0	-0.053	-0.025	36.060	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.868	-0.958	40.125	-7.832	-7.832	0.000	0.000	0.000	0.000
127	A	153	ASP	-1	-0.918	-0.943	42.583	-6.620	-6.620	0.000	0.000	0.000	0.000
128	A	154	ASN	0	-0.092	-0.059	42.345	0.164	0.164	0.000	0.000	0.000	0.000
129	A	155	ASP	-1	-0.858	-0.915	36.246	-8.770	-8.770	0.000	0.000	0.000	0.000
130	A	156	HIS	0	0.067	0.025	39.351	-0.191	-0.191	0.000	0.000	0.000	0.000
131	A	157	PRO	0	-0.028	-0.009	36.817	0.011	0.011	0.000	0.000	0.000	0.000
132	A	158	ASN	0	-0.056	-0.043	33.532	-0.323	-0.323	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.902	0.970	36.302	7.021	7.021	0.000	0.000	0.000	0.000
134	A	160	VAL	0	-0.009	-0.002	39.520	0.055	0.055	0.000	0.000	0.000	0.000
135	A	161	LEU	0	0.028	0.012	32.187	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	162	GLU	-1	-0.749	-0.842	34.516	-9.529	-9.529	0.000	0.000	0.000	0.000
137	A	163	HIS	0	-0.025	-0.025	36.864	0.175	0.175	0.000	0.000	0.000	0.000
138	A	164	LEU	0	-0.034	-0.006	36.473	0.109	0.109	0.000	0.000	0.000	0.000
139	A	165	HIS	0	-0.003	-0.001	32.701	-0.284	-0.284	0.000	0.000	0.000	0.000
140	A	166	SER	0	-0.021	-0.001	37.045	0.076	0.076	0.000	0.000	0.000	0.000
141	A	167	THR	0	0.004	-0.019	40.148	0.153	0.153	0.000	0.000	0.000	0.000
142	A	168	ALA	0	0.020	0.016	37.999	0.087	0.087	0.000	0.000	0.000	0.000
143	A	169	PHE	0	-0.012	-0.017	33.994	-0.065	-0.065	0.000	0.000	0.000	0.000
144	A	170	GLN	0	0.014	0.014	39.128	0.100	0.100	0.000	0.000	0.000	0.000
145	A	171	ASN	0	-0.026	-0.013	42.380	0.071	0.071	0.000	0.000	0.000	0.000
146	A	172	THR	0	-0.028	0.004	37.102	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	173	PRO	0	0.006	0.003	34.976	0.016	0.016	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.001	0.003	31.039	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.035	-0.011	34.925	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	176	LEU	0	-0.013	0.005	36.334	0.115	0.115	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.033	0.035	35.566	-0.317	-0.317	0.000	0.000	0.000	0.000
152	A	178	THR	0	-0.043	-0.054	30.753	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	179	ARG	1	0.878	0.950	32.311	9.170	9.170	0.000	0.000	0.000	0.000
154	A	180	GLY	0	0.052	0.020	35.515	0.064	0.064	0.000	0.000	0.000	0.000
155	A	181	THR	0	-0.032	-0.008	38.470	0.067	0.067	0.000	0.000	0.000	0.000
156	A	182	LEU	0	0.013	0.003	42.122	-0.071	-0.071	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.823	-0.917	44.565	-6.916	-6.916	0.000	0.000	0.000	0.000
158	A	184	SER	0	-0.070	-0.038	41.188	0.085	0.085	0.000	0.000	0.000	0.000
159	A	185	LEU	0	-0.032	-0.016	38.973	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.938	-0.976	42.810	-6.606	-6.606	0.000	0.000	0.000	0.000
161	A	187	ASN	0	-0.040	-0.021	46.373	0.234	0.234	0.000	0.000	0.000	0.000
162	A	188	LEU	0	-0.021	0.020	39.419	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	189	VAL	0	-0.006	-0.012	43.709	0.083	0.083	0.000	0.000	0.000	0.000
164	A	190	VAL	0	0.032	0.014	40.575	-0.177	-0.177	0.000	0.000	0.000	0.000
165	A	191	ALA	0	0.061	0.027	40.545	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	192	ASP	-1	-0.814	-0.893	40.536	-7.632	-7.632	0.000	0.000	0.000	0.000
167	A	193	LEU	0	-0.018	-0.007	35.962	-0.245	-0.245	0.000	0.000	0.000	0.000
168	A	194	GLU	-1	-0.912	-0.963	36.049	-8.309	-8.309	0.000	0.000	0.000	0.000
169	A	195	SER	0	-0.031	-0.020	36.771	-0.142	-0.142	0.000	0.000	0.000	0.000
170	A	196	PHE	0	0.000	0.001	30.751	-0.124	-0.124	0.000	0.000	0.000	0.000
171	A	197	ALA	0	0.019	0.013	32.074	-0.270	-0.270	0.000	0.000	0.000	0.000
172	A	198	ASN	0	0.002	-0.006	32.036	-0.433	-0.433	0.000	0.000	0.000	0.000
173	A	199	ASN	0	-0.050	-0.032	33.841	0.016	0.016	0.000	0.000	0.000	0.000
174	A	200	HIS	0	0.022	0.028	29.812	-0.447	-0.447	0.000	0.000	0.000	0.000
175	A	201	PHE	0	-0.039	-0.007	27.629	-0.464	-0.464	0.000	0.000	0.000	0.000
176	A	202	LEU	0	0.004	0.008	27.658	0.054	0.054	0.000	0.000	0.000	0.000
177	A	203	ASN	0	0.030	-0.019	22.372	-0.757	-0.757	0.000	0.000	0.000	0.000
178	A	204	SER	0	-0.060	-0.059	23.011	-0.525	-0.525	0.000	0.000	0.000	0.000
179	A	205	ASN	0	-0.062	-0.052	24.630	-0.263	-0.263	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.009	0.010	21.816	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.004	0.000	15.037	-0.446	-0.446	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.015	0.011	16.030	0.406	0.406	0.000	0.000	0.000	0.000
183	A	209	VAL	0	-0.026	-0.024	13.514	-1.391	-1.391	0.000	0.000	0.000	0.000
184	A	210	GLY	0	0.044	0.012	12.067	1.407	1.407	0.000	0.000	0.000	0.000
185	A	211	THR	0	-0.026	-0.028	10.199	-2.571	-2.571	0.000	0.000	0.000	0.000
186	A	212	GLY	0	0.055	0.023	10.075	2.180	2.180	0.000	0.000	0.000	0.000
187	A	213	ASN	0	-0.036	-0.010	9.425	-4.951	-4.951	0.000	0.000	0.000	0.000
188	A	214	ILE	0	-0.007	-0.001	9.855	2.090	2.090	0.000	0.000	0.000	0.000
189	A	215	LYS	1	0.985	0.987	7.891	23.931	23.931	0.000	0.000	0.000	0.000
190	A	216	HIS	0	0.066	0.063	6.894	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	217	GLU	-1	-0.928	-0.969	8.838	-25.455	-25.455	0.000	0.000	0.000	0.000
192	A	218	ASP	-1	-0.939	-0.970	11.450	-19.047	-19.047	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.054	0.032	12.268	1.702	1.702	0.000	0.000	0.000	0.000
194	A	220	VAL	0	-0.006	-0.006	12.626	1.404	1.404	0.000	0.000	0.000	0.000
195	A	221	ASN	0	0.030	0.013	14.516	1.525	1.525	0.000	0.000	0.000	0.000
196	A	222	SER	0	-0.021	-0.015	16.624	1.504	1.504	0.000	0.000	0.000	0.000
197	A	223	ILE	0	-0.074	-0.043	15.767	0.995	0.995	0.000	0.000	0.000	0.000
198	A	224	GLU	-1	-0.915	-0.954	18.404	-16.105	-16.105	0.000	0.000	0.000	0.000
199	A	225	SER	0	-0.035	0.001	20.331	0.862	0.862	0.000	0.000	0.000	0.000
200	A	226	LYS	1	0.812	0.922	21.923	14.643	14.643	0.000	0.000	0.000	0.000
201	A	227	ASN	0	0.023	0.005	24.340	-0.204	-0.204	0.000	0.000	0.000	0.000
202	A	228	LEU	0	-0.019	-0.003	26.896	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	229	SER	0	-0.033	-0.045	26.917	-0.151	-0.151	0.000	0.000	0.000	0.000
204	A	230	LEU	0	0.003	0.016	27.468	-0.153	-0.153	0.000	0.000	0.000	0.000
205	A	231	GLN	0	-0.013	-0.011	29.163	-0.211	-0.211	0.000	0.000	0.000	0.000
206	A	232	THR	0	0.084	0.047	28.645	-0.344	-0.344	0.000	0.000	0.000	0.000
207	A	233	GLY	0	0.011	0.009	28.840	0.375	0.375	0.000	0.000	0.000	0.000
208	A	234	THR	0	-0.047	-0.027	30.438	0.274	0.274	0.000	0.000	0.000	0.000
209	A	235	LYS	1	0.889	0.966	29.220	9.554	9.554	0.000	0.000	0.000	0.000
210	A	236	PRO	0	0.081	0.059	27.946	0.341	0.341	0.000	0.000	0.000	0.000
211	A	237	VAL	0	-0.009	-0.003	31.103	0.102	0.102	0.000	0.000	0.000	0.000
212	A	238	LEU	0	-0.023	-0.002	31.708	-0.183	-0.183	0.000	0.000	0.000	0.000
213	A	239	LYS	1	0.917	0.962	31.829	10.186	10.186	0.000	0.000	0.000	0.000
214	A	240	LYS	1	0.855	0.925	36.035	7.741	7.741	0.000	0.000	0.000	0.000
215	A	241	LYS	1	0.985	0.989	34.648	8.144	8.144	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.024	-0.002	34.372	0.265	0.265	0.000	0.000	0.000	0.000
217	A	243	ALA	0	-0.030	-0.024	36.193	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	244	PHE	0	0.028	0.020	37.470	0.000	0.000	0.000	0.000	0.000	0.000
219	A	245	LEU	0	-0.019	-0.006	39.272	0.146	0.146	0.000	0.000	0.000	0.000
220	A	246	GLY	0	0.029	0.030	42.873	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	247	SER	0	-0.045	-0.021	43.687	0.142	0.142	0.000	0.000	0.000	0.000
222	A	248	GLU	-1	-0.834	-0.933	44.973	-6.595	-6.595	0.000	0.000	0.000	0.000
223	A	249	VAL	0	-0.012	0.006	43.555	0.126	0.126	0.000	0.000	0.000	0.000
224	A	250	ARG	1	0.786	0.866	45.991	6.268	6.268	0.000	0.000	0.000	0.000
225	A	251	LEU	0	0.021	0.013	44.580	0.151	0.151	0.000	0.000	0.000	0.000
226	A	252	ARG	1	0.755	0.848	48.630	5.688	5.688	0.000	0.000	0.000	0.000
227	A	253	ASP	-1	-0.814	-0.890	50.084	-6.136	-6.136	0.000	0.000	0.000	0.000
228	A	254	ASP	-1	-0.836	-0.925	51.553	-5.906	-5.906	0.000	0.000	0.000	0.000
229	A	255	THR	0	-0.092	-0.057	52.994	0.049	0.049	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.005	0.022	47.050	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	257	PRO	0	-0.031	-0.021	47.670	0.045	0.045	0.000	0.000	0.000	0.000
232	A	258	LYS	1	0.816	0.890	42.386	7.302	7.302	0.000	0.000	0.000	0.000
233	A	259	ALA	0	0.029	0.047	47.079	0.082	0.082	0.000	0.000	0.000	0.000
234	A	260	TRP	0	0.001	-0.020	40.693	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.030	0.009	41.982	0.101	0.101	0.000	0.000	0.000	0.000
236	A	262	SER	0	-0.027	-0.011	37.786	-0.355	-0.355	0.000	0.000	0.000	0.000
237	A	263	LEU	0	0.002	0.019	38.930	0.154	0.154	0.000	0.000	0.000	0.000
238	A	264	ALA	0	0.014	-0.006	36.083	-0.228	-0.228	0.000	0.000	0.000	0.000
239	A	265	VAL	0	0.043	0.039	36.183	0.225	0.225	0.000	0.000	0.000	0.000
240	A	266	GLU	-1	-0.817	-0.899	34.842	-9.221	-9.221	0.000	0.000	0.000	0.000
241	A	267	GLY	0	-0.011	-0.014	32.020	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.799	-0.885	28.316	-10.262	-10.262	0.000	0.000	0.000	0.000
243	A	269	PRO	0	0.014	0.037	27.813	-0.219	-0.219	0.000	0.000	0.000	0.000
244	A	270	VAL	0	0.040	0.001	22.328	-0.308	-0.308	0.000	0.000	0.000	0.000
245	A	271	ASN	0	-0.041	-0.026	20.714	-0.658	-0.658	0.000	0.000	0.000	0.000
246	A	272	SER	0	-0.006	0.009	23.138	0.201	0.201	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.018	-0.025	25.173	-0.403	-0.403	0.000	0.000	0.000	0.000
248	A	274	ASN	0	0.021	0.009	26.198	-0.131	-0.131	0.000	0.000	0.000	0.000
249	A	275	TYR	0	-0.008	0.012	20.077	0.395	0.395	0.000	0.000	0.000	0.000
250	A	276	PHE	0	0.040	0.001	18.462	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	277	VAL	0	0.027	0.026	24.350	0.153	0.153	0.000	0.000	0.000	0.000
252	A	278	ALA	0	0.048	0.027	27.948	0.272	0.272	0.000	0.000	0.000	0.000
253	A	279	LYS	1	0.919	0.952	22.385	13.372	13.372	0.000	0.000	0.000	0.000
254	A	280	LEU	0	0.006	0.006	26.026	0.151	0.151	0.000	0.000	0.000	0.000
255	A	281	ALA	0	0.010	-0.005	27.711	0.280	0.280	0.000	0.000	0.000	0.000
256	A	282	ALA	0	0.004	0.015	29.271	0.294	0.294	0.000	0.000	0.000	0.000
257	A	283	GLN	0	-0.020	-0.002	25.984	-0.145	-0.145	0.000	0.000	0.000	0.000
258	A	284	ILE	0	-0.044	-0.022	29.204	0.124	0.124	0.000	0.000	0.000	0.000
259	A	285	PHE	0	0.007	0.001	32.121	0.190	0.190	0.000	0.000	0.000	0.000
260	A	286	GLY	0	0.020	0.020	31.093	0.135	0.135	0.000	0.000	0.000	0.000
261	A	287	SER	0	0.004	-0.014	30.989	0.134	0.134	0.000	0.000	0.000	0.000
262	A	288	TYR	0	-0.030	-0.021	33.320	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	289	ASN	0	0.050	0.013	36.101	0.233	0.233	0.000	0.000	0.000	0.000
264	A	290	ALA	0	0.058	0.034	37.918	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	291	PHE	0	-0.027	-0.014	40.558	0.176	0.176	0.000	0.000	0.000	0.000
266	A	292	GLU	-1	-0.917	-0.957	35.267	-8.661	-8.661	0.000	0.000	0.000	0.000
267	A	293	PRO	0	-0.036	-0.027	38.039	0.021	0.021	0.000	0.000	0.000	0.000
268	A	294	ALA	0	0.040	0.016	33.999	0.051	0.051	0.000	0.000	0.000	0.000
269	A	295	SER	0	-0.031	-0.003	34.845	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	296	ARG	1	0.934	0.954	35.973	7.403	7.403	0.000	0.000	0.000	0.000
271	A	297	LEU	0	-0.033	0.002	37.179	0.151	0.151	0.000	0.000	0.000	0.000
272	A	298	GLN	0	-0.089	-0.044	32.515	-0.414	-0.414	0.000	0.000	0.000	0.000
273	A	299	GLY	0	0.015	0.013	34.624	0.207	0.207	0.000	0.000	0.000	0.000
274	A	300	ILE	0	-0.059	-0.034	33.289	-0.200	-0.200	0.000	0.000	0.000	0.000
275	A	301	LYS	1	0.977	0.981	36.876	8.089	8.089	0.000	0.000	0.000	0.000
276	A	302	LEU	0	-0.008	0.017	39.140	0.165	0.165	0.000	0.000	0.000	0.000
277	A	303	LEU	0	-0.028	-0.018	37.275	0.146	0.146	0.000	0.000	0.000	0.000
278	A	304	ASP	-1	-0.912	-0.944	41.534	-7.261	-7.261	0.000	0.000	0.000	0.000
279	A	305	ASN	0	-0.027	-0.008	44.401	0.211	0.211	0.000	0.000	0.000	0.000
280	A	306	ILE	0	0.008	-0.010	41.807	0.115	0.115	0.000	0.000	0.000	0.000
281	A	307	GLN	0	-0.032	-0.028	42.228	0.001	0.001	0.000	0.000	0.000	0.000
282	A	308	GLU	-1	-0.932	-0.946	46.080	-6.000	-6.000	0.000	0.000	0.000	0.000
283	A	309	TYR	0	0.000	-0.005	49.784	0.139	0.139	0.000	0.000	0.000	0.000
284	A	310	GLN	0	-0.011	0.000	44.515	-0.096	-0.096	0.000	0.000	0.000	0.000
285	A	311	LEU	0	0.055	0.032	46.630	0.006	0.006	0.000	0.000	0.000	0.000
286	A	312	CYS	0	-0.083	-0.008	42.184	-0.100	-0.100	0.000	0.000	0.000	0.000
287	A	313	ASP	-1	-0.747	-0.843	42.365	-7.054	-7.054	0.000	0.000	0.000	0.000
288	A	314	ASN	0	-0.007	-0.018	37.467	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	315	PHE	0	0.011	0.012	35.906	0.152	0.152	0.000	0.000	0.000	0.000
290	A	316	ASN	0	0.008	-0.001	32.078	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	317	HIS	0	0.024	0.024	32.806	0.254	0.254	0.000	0.000	0.000	0.000
292	A	318	PHE	0	-0.050	-0.022	29.753	-0.443	-0.443	0.000	0.000	0.000	0.000
293	A	319	SER	0	0.012	-0.003	27.663	0.313	0.313	0.000	0.000	0.000	0.000
294	A	320	LEU	0	-0.013	0.002	27.071	-0.610	-0.610	0.000	0.000	0.000	0.000
295	A	321	SER	0	-0.035	-0.034	25.027	0.149	0.149	0.000	0.000	0.000	0.000
296	A	322	TYR	0	-0.025	-0.026	25.964	-0.395	-0.395	0.000	0.000	0.000	0.000
297	A	323	LYS	1	0.936	0.973	26.316	11.574	11.574	0.000	0.000	0.000	0.000
298	A	324	ASP	-1	-0.908	-0.975	27.257	-10.314	-10.314	0.000	0.000	0.000	0.000
299	A	325	SER	0	-0.040	-0.027	30.739	0.218	0.218	0.000	0.000	0.000	0.000
300	A	326	GLY	0	0.041	0.011	30.117	-0.456	-0.456	0.000	0.000	0.000	0.000
301	A	327	LEU	0	-0.024	0.006	31.128	0.375	0.375	0.000	0.000	0.000	0.000
302	A	328	TRP	0	-0.049	-0.022	31.066	-0.309	-0.309	0.000	0.000	0.000	0.000
303	A	329	GLY	0	0.036	0.014	33.357	0.339	0.339	0.000	0.000	0.000	0.000
304	A	330	PHE	0	-0.037	-0.008	34.425	-0.243	-0.243	0.000	0.000	0.000	0.000
305	A	331	SER	0	0.019	0.003	35.613	0.080	0.080	0.000	0.000	0.000	0.000
306	A	332	THR	0	-0.042	-0.039	37.221	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	333	ALA	0	0.006	0.008	39.842	0.073	0.073	0.000	0.000	0.000	0.000
308	A	334	THR	0	0.001	-0.024	42.247	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	335	ARG	1	0.949	0.952	45.585	6.691	6.691	0.000	0.000	0.000	0.000
310	A	336	ASN	0	-0.024	-0.006	48.599	0.228	0.228	0.000	0.000	0.000	0.000
311	A	337	VAL	0	0.022	-0.008	50.334	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	338	THR	0	-0.022	-0.013	51.736	0.050	0.050	0.000	0.000	0.000	0.000
313	A	339	MET	0	-0.002	0.034	51.329	0.074	0.074	0.000	0.000	0.000	0.000
314	A	340	ILE	0	-0.004	0.004	47.716	-0.163	-0.163	0.000	0.000	0.000	0.000
315	A	341	ASP	-1	-0.883	-0.942	48.405	-6.201	-6.201	0.000	0.000	0.000	0.000
316	A	342	ASP	-1	-0.855	-0.927	49.525	-6.249	-6.249	0.000	0.000	0.000	0.000
317	A	343	LEU	0	-0.060	-0.025	42.983	-0.158	-0.158	0.000	0.000	0.000	0.000
318	A	344	ILE	0	-0.019	-0.002	44.003	-0.223	-0.223	0.000	0.000	0.000	0.000
319	A	345	HIS	0	-0.020	-0.021	45.251	-0.116	-0.116	0.000	0.000	0.000	0.000
320	A	346	PHE	0	0.018	-0.012	45.536	-0.134	-0.134	0.000	0.000	0.000	0.000
321	A	347	THR	0	-0.040	-0.032	40.090	-0.190	-0.190	0.000	0.000	0.000	0.000
322	A	348	LEU	0	0.001	-0.001	41.806	-0.177	-0.177	0.000	0.000	0.000	0.000
323	A	349	LYS	1	0.810	0.925	43.579	6.692	6.692	0.000	0.000	0.000	0.000
324	A	350	GLN	0	-0.004	0.000	39.986	-0.200	-0.200	0.000	0.000	0.000	0.000
325	A	351	TRP	0	-0.008	-0.024	38.055	-0.137	-0.137	0.000	0.000	0.000	0.000
326	A	352	ASN	0	0.005	-0.008	39.930	0.000	0.000	0.000	0.000	0.000	0.000
327	A	353	ARG	1	0.770	0.849	38.989	7.890	7.890	0.000	0.000	0.000	0.000
328	A	354	LEU	0	-0.033	-0.011	34.631	-0.057	-0.057	0.000	0.000	0.000	0.000
329	A	355	THR	0	0.062	0.033	37.641	-0.181	-0.181	0.000	0.000	0.000	0.000
330	A	356	ILE	0	-0.036	-0.019	40.234	0.051	0.051	0.000	0.000	0.000	0.000
331	A	357	SER	0	-0.057	-0.037	41.470	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	358	VAL	0	0.003	0.029	35.070	0.040	0.040	0.000	0.000	0.000	0.000
333	A	359	THR	0	-0.026	-0.046	37.129	0.016	0.016	0.000	0.000	0.000	0.000
334	A	360	ASP	-1	-0.810	-0.931	33.103	-9.435	-9.435	0.000	0.000	0.000	0.000
335	A	361	THR	0	-0.060	-0.022	32.361	-0.241	-0.241	0.000	0.000	0.000	0.000
336	A	362	GLU	-1	-0.746	-0.828	32.580	-8.509	-8.509	0.000	0.000	0.000	0.000
337	A	363	VAL	0	0.032	0.017	29.186	-0.267	-0.267	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.788	-0.888	27.331	-11.621	-11.621	0.000	0.000	0.000	0.000
339	A	365	ARG	1	0.885	0.962	27.272	9.349	9.349	0.000	0.000	0.000	0.000
340	A	366	ALA	0	0.000	0.000	27.650	-0.304	-0.304	0.000	0.000	0.000	0.000
341	A	367	LYS	1	0.793	0.882	23.896	11.214	11.214	0.000	0.000	0.000	0.000
342	A	368	SER	0	-0.055	-0.034	22.943	-0.718	-0.718	0.000	0.000	0.000	0.000
343	A	369	LEU	0	-0.006	-0.004	22.864	-0.404	-0.404	0.000	0.000	0.000	0.000
344	A	370	LEU	0	0.001	0.005	21.690	-0.328	-0.328	0.000	0.000	0.000	0.000
345	A	371	LYS	1	0.827	0.898	18.769	13.993	13.993	0.000	0.000	0.000	0.000
346	A	372	LEU	0	-0.010	0.010	18.393	-0.814	-0.814	0.000	0.000	0.000	0.000
347	A	373	GLN	0	-0.044	-0.025	19.852	-0.606	-0.606	0.000	0.000	0.000	0.000
348	A	374	LEU	0	0.004	-0.018	16.952	-0.312	-0.312	0.000	0.000	0.000	0.000
349	A	375	GLY	0	0.049	0.033	15.099	-1.007	-1.007	0.000	0.000	0.000	0.000
350	A	376	GLN	0	-0.025	-0.026	15.722	-0.373	-0.373	0.000	0.000	0.000	0.000
351	A	377	LEU	0	-0.070	-0.012	16.877	0.161	0.161	0.000	0.000	0.000	0.000
352	A	378	TYR	0	-0.072	-0.087	12.593	0.086	0.086	0.000	0.000	0.000	0.000
353	A	379	GLU	-1	-0.952	-0.967	10.970	-25.760	-25.760	0.000	0.000	0.000	0.000
354	A	380	SER	0	0.001	0.014	12.815	1.296	1.296	0.000	0.000	0.000	0.000
355	A	381	GLY	0	0.007	-0.001	13.877	-1.055	-1.055	0.000	0.000	0.000	0.000
356	A	382	ASN	0	-0.020	-0.025	15.350	0.377	0.377	0.000	0.000	0.000	0.000
357	A	383	PRO	0	0.079	0.045	13.368	-0.075	-0.075	0.000	0.000	0.000	0.000
358	A	384	VAL	0	0.018	0.018	14.536	-0.560	-0.560	0.000	0.000	0.000	0.000
359	A	385	ASN	0	-0.042	-0.004	16.593	0.818	0.818	0.000	0.000	0.000	0.000
360	A	386	ASP	-1	-0.839	-0.924	11.606	-22.472	-22.472	0.000	0.000	0.000	0.000
361	A	387	ALA	0	-0.006	-0.007	13.726	-0.609	-0.609	0.000	0.000	0.000	0.000
362	A	388	ASN	0	-0.005	-0.004	15.051	0.996	0.996	0.000	0.000	0.000	0.000
363	A	389	LEU	0	-0.026	-0.001	14.739	0.324	0.324	0.000	0.000	0.000	0.000
364	A	390	LEU	0	-0.009	-0.002	10.354	0.240	0.240	0.000	0.000	0.000	0.000
365	A	391	GLY	0	0.054	0.013	13.629	0.121	0.121	0.000	0.000	0.000	0.000
366	A	392	ALA	0	0.011	0.009	16.470	0.579	0.579	0.000	0.000	0.000	0.000
367	A	393	GLU	-1	-0.826	-0.901	15.143	-20.110	-20.110	0.000	0.000	0.000	0.000
368	A	394	VAL	0	-0.056	-0.031	12.507	0.250	0.250	0.000	0.000	0.000	0.000
369	A	395	LEU	0	-0.019	0.000	15.684	0.601	0.601	0.000	0.000	0.000	0.000
370	A	396	ILE	0	-0.070	-0.025	19.389	0.797	0.797	0.000	0.000	0.000	0.000
371	A	397	LYS	1	0.851	0.926	16.153	19.105	19.105	0.000	0.000	0.000	0.000
372	A	398	GLY	0	0.039	0.032	16.232	-0.577	-0.577	0.000	0.000	0.000	0.000
373	A	399	SER	0	-0.068	-0.031	12.423	-1.468	-1.468	0.000	0.000	0.000	0.000
374	A	400	LYS	1	0.917	0.944	9.976	28.977	28.977	0.000	0.000	0.000	0.000
375	A	401	LEU	0	-0.085	-0.036	11.439	-1.526	-1.526	0.000	0.000	0.000	0.000
376	A	402	SER	0	0.040	0.017	9.274	0.375	0.375	0.000	0.000	0.000	0.000
377	A	403	LEU	0	0.085	0.031	10.688	2.026	2.026	0.000	0.000	0.000	0.000
378	A	404	GLY	0	0.020	0.023	10.991	1.643	1.643	0.000	0.000	0.000	0.000
379	A	405	GLU	-1	-0.831	-0.914	12.447	-19.682	-19.682	0.000	0.000	0.000	0.000
380	A	406	ALA	0	-0.004	-0.001	14.568	1.627	1.627	0.000	0.000	0.000	0.000
381	A	407	PHE	0	0.022	0.000	15.441	1.322	1.322	0.000	0.000	0.000	0.000
382	A	408	LYS	1	0.855	0.926	14.845	20.823	20.823	0.000	0.000	0.000	0.000
383	A	409	LYS	1	0.901	0.949	18.402	17.066	17.066	0.000	0.000	0.000	0.000
384	A	410	ILE	0	0.002	0.004	19.320	0.827	0.827	0.000	0.000	0.000	0.000
385	A	411	ASP	-1	-0.800	-0.896	20.268	-13.734	-13.734	0.000	0.000	0.000	0.000
386	A	412	ALA	0	-0.050	-0.018	22.823	0.588	0.588	0.000	0.000	0.000	0.000
387	A	413	ILE	0	-0.038	0.008	24.733	0.518	0.518	0.000	0.000	0.000	0.000
388	A	414	THR	0	0.004	-0.027	27.165	0.328	0.328	0.000	0.000	0.000	0.000
389	A	415	VAL	0	0.028	0.001	30.707	0.058	0.058	0.000	0.000	0.000	0.000
390	A	416	LYS	1	0.933	0.963	33.945	8.663	8.663	0.000	0.000	0.000	0.000
391	A	417	ASP	-1	-0.795	-0.869	29.968	-10.331	-10.331	0.000	0.000	0.000	0.000
392	A	418	VAL	0	-0.005	-0.003	31.283	0.049	0.049	0.000	0.000	0.000	0.000
393	A	419	LYS	1	0.880	0.958	33.421	8.218	8.218	0.000	0.000	0.000	0.000
394	A	420	ALA	0	-0.020	-0.007	34.963	0.203	0.203	0.000	0.000	0.000	0.000
395	A	421	TRP	0	-0.038	-0.033	32.060	0.099	0.099	0.000	0.000	0.000	0.000
396	A	422	ALA	0	0.027	0.009	34.755	0.117	0.117	0.000	0.000	0.000	0.000
397	A	423	GLY	0	0.012	0.002	37.300	0.192	0.192	0.000	0.000	0.000	0.000
398	A	424	LYS	1	0.877	0.956	34.611	9.365	9.365	0.000	0.000	0.000	0.000
399	A	425	ARG	1	0.755	0.838	32.571	9.568	9.568	0.000	0.000	0.000	0.000
400	A	426	LEU	0	-0.007	0.002	36.684	0.019	0.019	0.000	0.000	0.000	0.000
401	A	427	TRP	0	0.012	-0.004	39.488	0.169	0.169	0.000	0.000	0.000	0.000
402	A	428	ASP	-1	-0.904	-0.945	42.807	-6.768	-6.768	0.000	0.000	0.000	0.000
403	A	429	GLN	0	-0.060	-0.012	40.341	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	430	ASP	-1	-0.839	-0.921	43.170	-6.947	-6.947	0.000	0.000	0.000	0.000
405	A	431	ILE	0	-0.035	-0.020	41.571	-0.253	-0.253	0.000	0.000	0.000	0.000
406	A	432	ALA	0	0.001	0.035	39.771	0.179	0.179	0.000	0.000	0.000	0.000
407	A	433	ILE	0	0.007	-0.013	41.150	-0.152	-0.152	0.000	0.000	0.000	0.000
408	A	434	ALA	0	0.031	0.021	40.946	0.100	0.100	0.000	0.000	0.000	0.000
409	A	435	GLY	0	0.031	0.000	42.912	-0.085	-0.085	0.000	0.000	0.000	0.000
410	A	436	THR	0	-0.037	-0.021	44.181	0.099	0.099	0.000	0.000	0.000	0.000
411	A	437	GLY	0	0.049	0.032	46.460	-0.082	-0.082	0.000	0.000	0.000	0.000
412	A	438	GLN	0	0.041	0.017	48.816	0.121	0.121	0.000	0.000	0.000	0.000
413	A	439	ILE	0	-0.080	-0.050	47.489	0.004	0.004	0.000	0.000	0.000	0.000
414	A	440	GLU	-1	-0.849	-0.899	50.570	-5.540	-5.540	0.000	0.000	0.000	0.000
415	A	441	GLY	0	0.030	0.016	53.066	0.054	0.054	0.000	0.000	0.000	0.000
416	A	442	LEU	0	-0.051	-0.018	47.310	-0.082	-0.082	0.000	0.000	0.000	0.000
417	A	443	LEU	0	0.031	0.013	50.938	0.090	0.090	0.000	0.000	0.000	0.000
418	A	444	ASP	-1	-0.796	-0.897	51.540	-6.059	-6.059	0.000	0.000	0.000	0.000
419	A	445	TYR	0	0.006	-0.023	45.292	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	446	MET	0	0.015	0.011	49.822	-0.143	-0.143	0.000	0.000	0.000	0.000
421	A	447	ARG	1	0.922	0.975	52.008	5.766	5.766	0.000	0.000	0.000	0.000
422	A	448	ILE	0	0.016	0.014	46.130	-0.071	-0.071	0.000	0.000	0.000	0.000
423	A	449	ARG	1	0.824	0.886	46.589	6.773	6.773	0.000	0.000	0.000	0.000
424	A	450	SER	0	-0.014	-0.028	47.889	-0.044	-0.044	0.000	0.000	0.000	0.000
425	A	451	ASP	-1	-0.823	-0.898	47.343	-6.527	-6.527	0.000	0.000	0.000	0.000
426	A	452	MET	0	-0.010	0.022	40.869	-0.144	-0.144	0.000	0.000	0.000	0.000
427	A	453	SER	0	-0.038	-0.005	44.774	-0.099	-0.099	0.000	0.000	0.000	0.000
428	A	454	MET	0	-0.013	-0.017	47.068	0.009	0.009	0.000	0.000	0.000	0.000
429	A	455	MET	0	0.051	0.027	49.503	-0.026	-0.026	0.000	0.000	0.000	0.000
430	A	456	ARG	1	0.827	0.901	48.392	6.388	6.388	0.000	0.000	0.000	0.000
431	A	457	TRP	-1	-0.883	-0.923	53.041	-5.776	-5.776	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)