FMO DATABASE

FMODB ID: 9RM32

Calculation Name: 2D3Q-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe

Ligand 3-letter code: HEM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D3Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZK8

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
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	439
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7812990.023424
FMO2-HF: Nuclear repulsion	7649390.22525
FMO2-HF: Total energy	-163599.798174
FMO2-MP2: Total energy	-164085.91997

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-245.597	-243.363	4.034	-0.882	-5.39	-0.011

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.902

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	6	LEU	0	0.070	0.056	3.075	0.025	2.327	0.045	-0.841	-1.507	-0.002
4	A	7	PRO	0	-0.011	0.006	4.777	2.891	2.998	-0.001	-0.010	-0.096	0.000
176	A	179	THR	0	0.005	-0.015	4.337	-4.469	-4.350	-0.001	-0.022	-0.096	0.000
177	A	180	GLY	0	-0.049	-0.055	2.227	-7.285	-7.178	3.031	-1.683	-1.456	-0.004
178	A	181	TRP	0	-0.016	-0.006	3.056	-0.683	-2.942	0.018	2.438	-0.198	-0.003
191	A	194	PRO	0	0.006	-0.005	2.281	2.017	2.367	0.812	-0.287	-0.876	-0.003
198	A	201	ARG	1	0.725	0.833	2.687	37.352	38.499	0.130	-0.429	-0.847	0.001
199	A	202	ASP	-1	-0.899	-0.969	4.146	-38.596	-38.235	0.000	-0.048	-0.314	0.000
5	A	8	LEU	0	0.052	0.015	7.865	2.888	2.888	0.000	0.000	0.000	0.000
6	A	9	ASN	0	-0.004	-0.008	10.305	2.348	2.348	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.002	0.021	10.655	2.786	2.786	0.000	0.000	0.000	0.000
8	A	11	ILE	0	0.027	0.025	7.498	0.819	0.819	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.019	-0.002	12.124	1.059	1.059	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.030	0.005	14.494	-0.604	-0.604	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.739	-0.832	15.227	-14.895	-14.895	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.024	-0.003	12.429	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.035	-0.018	8.452	-0.726	-0.726	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.044	-0.014	12.289	-0.489	-0.489	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.032	0.021	14.786	0.673	0.673	0.000	0.000	0.000	0.000
16	A	19	MET	0	-0.025	-0.032	18.143	0.168	0.168	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.840	0.931	17.681	15.736	15.736	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.893	0.974	23.139	11.698	11.698	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.045	-0.018	26.340	0.344	0.344	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.840	0.916	29.700	8.886	8.886	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.856	-0.944	24.808	-12.177	-12.177	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.741	0.838	29.007	9.066	9.066	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.043	0.027	24.843	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.008	-0.006	29.373	0.427	0.427	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.040	0.009	28.633	-0.277	-0.277	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.029	-0.018	27.896	0.387	0.387	0.000	0.000	0.000	0.000
27	A	30	GLN	0	0.004	0.009	32.268	-0.151	-0.151	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.002	-0.017	30.900	0.038	0.038	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.102	-0.060	34.128	0.141	0.141	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.829	-0.933	36.272	-8.087	-8.087	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.066	0.031	31.853	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.035	-0.009	32.095	-0.285	-0.285	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.026	-0.012	33.351	-0.242	-0.242	0.000	0.000	0.000	0.000
34	A	37	PHE	0	0.063	0.033	27.432	-0.178	-0.178	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.863	0.936	27.904	10.149	10.149	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.086	-0.054	28.845	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.035	0.025	30.647	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.007	0.016	24.449	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.844	0.914	25.623	10.087	10.087	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.112	-0.043	26.651	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.097	0.027	26.134	-0.428	-0.428	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.010	-0.008	20.922	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.049	-0.030	22.432	-0.379	-0.379	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.913	-0.939	23.461	-10.088	-10.088	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.743	0.840	25.120	10.539	10.539	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.043	-0.006	19.466	-0.159	-0.159	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.001	0.014	19.884	-0.723	-0.723	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.057	0.019	14.654	-0.248	-0.248	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.049	0.014	11.687	0.528	0.528	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.029	-0.024	13.318	0.243	0.243	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.003	0.009	14.491	0.624	0.624	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.019	0.010	16.432	0.617	0.617	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.042	-0.014	12.587	0.337	0.337	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.092	-0.035	16.845	0.317	0.317	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.840	-0.909	19.254	-12.679	-12.679	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.020	-0.017	22.756	0.151	0.151	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.070	-0.044	25.534	0.480	0.480	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.054	-0.035	23.543	0.183	0.183	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.041	0.001	20.599	0.296	0.296	0.000	0.000	0.000	0.000
60	A	63	PRO	0	-0.026	-0.015	23.541	0.487	0.487	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.006	0.008	26.522	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.007	0.013	27.680	0.129	0.129	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.037	-0.014	22.407	-0.268	-0.268	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.081	0.033	23.775	0.228	0.228	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.063	-0.036	18.503	-1.274	-1.274	0.000	0.000	0.000	0.000
66	A	69	LEU	0	0.006	0.006	21.131	0.629	0.629	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.005	0.019	21.229	-0.754	-0.754	0.000	0.000	0.000	0.000
68	A	71	PHE	0	0.016	-0.010	22.712	0.599	0.599	0.000	0.000	0.000	0.000
69	A	72	SER	0	0.063	0.013	24.126	-0.434	-0.434	0.000	0.000	0.000	0.000
70	A	73	ASN	0	-0.006	-0.010	26.302	-0.253	-0.253	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.021	-0.033	27.149	0.009	0.009	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.023	0.006	28.612	0.236	0.236	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.055	-0.014	22.469	0.006	0.006	0.000	0.000	0.000	0.000
74	A	77	GLN	0	0.040	0.013	26.744	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.049	-0.013	29.854	0.205	0.205	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.037	-0.016	26.989	0.225	0.225	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.032	-0.021	29.097	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	81	ILE	0	-0.063	-0.022	22.875	-0.122	-0.122	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.010	-0.021	26.073	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.893	-0.934	21.509	-12.757	-12.757	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.876	-0.928	22.885	-12.406	-12.406	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.016	-0.015	18.623	-0.566	-0.566	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.016	0.015	18.161	-0.890	-0.890	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.835	-0.923	19.118	-13.793	-13.793	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.010	-0.011	20.759	0.420	0.420	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.043	-0.033	23.495	0.164	0.164	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.007	-0.005	22.388	0.306	0.306	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.030	-0.009	24.504	0.255	0.255	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.895	-0.947	27.352	-9.454	-9.454	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.013	0.019	28.525	0.324	0.324	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.041	-0.031	26.769	0.426	0.426	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.012	0.003	29.690	0.225	0.225	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.027	-0.007	32.394	0.239	0.239	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.769	-0.829	28.360	-10.119	-10.119	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.043	0.025	31.669	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.004	-0.006	33.147	0.052	0.052	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.085	-0.051	31.193	0.282	0.282	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.015	-0.007	27.773	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.010	0.022	31.446	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	103	ASP	-1	-0.731	-0.815	33.304	-8.845	-8.845	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.815	-0.875	36.032	-7.018	-7.018	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.005	-0.013	36.961	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.130	-0.081	39.744	0.069	0.069	0.000	0.000	0.000	0.000
104	A	107	GLN	0	-0.047	-0.026	39.222	0.135	0.135	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.002	-0.001	31.497	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.023	-0.012	37.938	0.245	0.245	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.010	0.009	37.840	-0.195	-0.195	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.022	-0.024	35.408	0.041	0.041	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.031	0.007	31.101	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.022	0.011	35.019	-0.090	-0.090	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.045	-0.039	35.813	0.264	0.264	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.043	0.031	32.133	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.035	-0.013	33.615	-0.128	-0.128	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.004	0.024	30.256	0.015	0.015	0.000	0.000	0.000	0.000
115	A	118	HIS	0	0.027	0.033	30.305	-0.236	-0.236	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.057	0.014	27.386	-0.419	-0.419	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.047	-0.006	25.000	0.437	0.437	0.000	0.000	0.000	0.000
118	A	121	PHE	0	0.014	0.007	25.481	-0.503	-0.503	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.003	0.011	21.597	0.323	0.323	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.012	-0.006	25.198	-0.267	-0.267	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.094	0.047	25.585	0.299	0.299	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.052	-0.064	26.565	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.805	-0.912	28.939	-10.580	-10.580	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.090	-0.056	31.203	0.234	0.234	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.794	-0.898	33.592	-8.669	-8.669	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.835	-0.907	35.822	-8.301	-8.301	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.015	0.000	32.180	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.013	0.014	30.099	-0.189	-0.189	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.857	-0.887	33.030	-8.188	-8.188	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.002	0.008	34.736	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	134	PHE	0	0.007	-0.018	28.239	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.031	-0.025	31.908	-0.200	-0.200	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.922	-0.962	33.870	-7.941	-7.941	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.838	-0.897	31.429	-9.585	-9.585	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.025	0.036	29.373	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.051	-0.019	32.835	0.058	0.058	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.094	-0.053	35.611	0.313	0.313	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.020	-0.007	31.150	0.098	0.098	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.010	-0.003	28.067	0.005	0.005	0.000	0.000	0.000	0.000
140	A	143	GLY	0	0.028	0.041	34.231	0.182	0.182	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.012	-0.016	37.326	-0.119	-0.119	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.049	-0.028	34.713	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	ILE	0	0.025	0.016	32.215	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.001	0.002	35.629	0.260	0.260	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.021	0.007	34.164	-0.238	-0.238	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.029	-0.019	34.870	0.243	0.243	0.000	0.000	0.000	0.000
147	A	150	GLN	0	0.012	0.004	34.863	0.193	0.193	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.013	-0.003	33.911	-0.257	-0.257	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.007	0.022	32.088	0.192	0.192	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.007	-0.001	32.127	-0.301	-0.301	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.023	0.004	31.823	0.237	0.237	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.040	-0.032	31.696	0.009	0.009	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.020	0.000	30.206	0.040	0.040	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.774	0.865	31.921	8.603	8.603	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.005	-0.013	34.858	-0.109	-0.109	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.011	-0.006	37.530	0.052	0.052	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.903	-0.951	35.710	-8.207	-8.207	0.000	0.000	0.000	0.000
158	A	161	GLN	0	0.016	0.011	34.797	-0.216	-0.216	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.007	0.018	31.797	-0.191	-0.191	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.012	0.001	28.757	-0.222	-0.222	0.000	0.000	0.000	0.000
161	A	164	HIS	0	-0.091	-0.057	29.023	-0.350	-0.350	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.728	-0.855	30.523	-8.843	-8.843	0.000	0.000	0.000	0.000
163	A	166	HIS	0	-0.015	-0.015	32.376	0.258	0.258	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.082	-0.043	34.629	0.270	0.270	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.006	0.001	35.556	0.224	0.224	0.000	0.000	0.000	0.000
166	A	169	PHE	0	-0.070	-0.025	31.872	0.078	0.078	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.012	0.015	27.969	-0.147	-0.147	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.797	-0.879	25.347	-11.827	-11.827	0.000	0.000	0.000	0.000
169	A	172	GLY	0	-0.039	-0.032	22.636	-0.070	-0.070	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.061	-0.016	21.682	-0.620	-0.620	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.019	-0.013	19.807	-0.496	-0.496	0.000	0.000	0.000	0.000
172	A	175	GLN	0	0.016	0.009	16.215	0.029	0.029	0.000	0.000	0.000	0.000
173	A	176	PRO	0	0.018	0.017	12.237	-0.193	-0.193	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.003	0.005	10.880	-0.893	-0.893	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.011	0.012	6.452	-0.761	-0.761	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.890	-0.951	6.401	-29.800	-29.800	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.011	0.009	9.305	3.111	3.111	0.000	0.000	0.000	0.000
181	A	184	THR	0	-0.033	-0.023	11.722	-0.301	-0.301	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.021	0.002	11.836	0.146	0.146	0.000	0.000	0.000	0.000
183	A	186	PHE	0	0.022	0.014	14.501	0.757	0.757	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.037	-0.018	17.666	-0.506	-0.506	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.043	0.011	19.454	0.541	0.541	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.071	-0.025	15.124	0.100	0.100	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.008	0.015	14.707	-0.446	-0.446	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.015	-0.016	9.358	-0.767	-0.767	0.000	0.000	0.000	0.000
189	A	192	VAL	0	0.045	0.033	8.934	0.390	0.390	0.000	0.000	0.000	0.000
190	A	193	PRO	0	0.001	0.007	5.434	-3.889	-3.889	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.004	0.005	5.520	2.582	2.582	0.000	0.000	0.000	0.000
193	A	196	ILE	0	0.012	0.028	7.859	2.080	2.080	0.000	0.000	0.000	0.000
194	A	197	ILE	0	-0.022	0.010	9.390	1.576	1.576	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.019	0.000	6.929	0.939	0.939	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.021	-0.013	9.461	-0.689	-0.689	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.042	-0.029	9.949	-0.900	-0.900	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.055	0.020	5.810	-0.645	-0.645	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.752	-0.822	8.722	-18.061	-18.061	0.000	0.000	0.000	0.000
202	A	205	THR	0	-0.052	-0.030	10.864	0.474	0.474	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.016	0.022	14.399	1.094	1.094	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.063	-0.038	14.796	-0.822	-0.822	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.782	0.839	13.203	18.079	18.079	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.027	0.036	15.932	-0.315	-0.315	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.011	-0.031	13.730	-0.456	-0.456	0.000	0.000	0.000	0.000
208	A	211	TRP	0	-0.026	-0.022	13.318	-1.475	-1.475	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.022	0.013	14.793	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	213	LEU	0	-0.025	0.006	6.990	-0.816	-0.816	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.820	-0.887	7.313	-31.826	-31.826	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.034	0.030	10.066	0.764	0.764	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.009	-0.029	12.548	-0.938	-0.938	0.000	0.000	0.000	0.000
214	A	217	PHE	0	0.003	0.003	14.842	0.965	0.965	0.000	0.000	0.000	0.000
215	A	218	MET	0	-0.014	0.015	17.839	-0.120	-0.120	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.013	-0.005	20.261	0.496	0.496	0.000	0.000	0.000	0.000
217	A	220	PHE	0	0.017	0.005	23.082	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	221	ARG	1	0.775	0.855	25.823	9.993	9.993	0.000	0.000	0.000	0.000
219	A	222	HIS	0	-0.002	0.007	28.752	-0.122	-0.122	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.012	-0.003	28.317	0.218	0.218	0.000	0.000	0.000	0.000
221	A	224	GLN	0	0.034	0.017	33.417	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.054	-0.056	33.984	-0.135	-0.135	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.907	0.964	37.796	7.157	7.157	0.000	0.000	0.000	0.000
224	A	227	VAL	0	0.027	0.019	38.786	0.026	0.026	0.000	0.000	0.000	0.000
225	A	228	PRO	0	0.001	0.006	41.348	0.027	0.027	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.777	-0.863	43.750	-6.791	-6.791	0.000	0.000	0.000	0.000
227	A	230	PHE	0	0.011	0.015	37.483	0.062	0.062	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.016	0.000	41.753	0.044	0.044	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.022	0.013	44.193	0.080	0.080	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.016	-0.020	42.520	0.083	0.083	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.001	-0.013	41.245	0.026	0.026	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.025	-0.016	44.428	0.056	0.056	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.060	-0.029	47.969	0.112	0.112	0.000	0.000	0.000	0.000
234	A	237	ASN	0	-0.082	-0.046	45.534	0.115	0.115	0.000	0.000	0.000	0.000
235	A	238	ALA	0	-0.013	0.011	45.992	-0.119	-0.119	0.000	0.000	0.000	0.000
236	A	239	ILE	0	-0.032	0.000	41.775	0.117	0.117	0.000	0.000	0.000	0.000
237	A	240	PRO	0	0.022	0.005	46.207	0.025	0.025	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.010	-0.009	47.705	0.092	0.092	0.000	0.000	0.000	0.000
239	A	242	ASN	0	0.029	0.009	42.819	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.003	-0.010	43.324	0.127	0.127	0.000	0.000	0.000	0.000
241	A	244	ALA	0	-0.042	-0.005	44.038	0.077	0.077	0.000	0.000	0.000	0.000
242	A	245	GLY	0	-0.023	-0.008	45.998	0.125	0.125	0.000	0.000	0.000	0.000
243	A	246	ASN	0	-0.041	-0.035	48.274	-0.121	-0.121	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.022	0.010	44.696	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.081	-0.079	48.991	0.131	0.131	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.022	-0.030	48.987	-0.094	-0.094	0.000	0.000	0.000	0.000
247	A	250	GLN	0	0.037	0.017	47.032	-0.194	-0.194	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.815	-0.869	44.950	-6.654	-6.654	0.000	0.000	0.000	0.000
249	A	252	GLY	0	0.081	0.036	44.037	-0.175	-0.175	0.000	0.000	0.000	0.000
250	A	253	ALA	0	-0.009	0.005	44.261	-0.096	-0.096	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.832	-0.903	41.027	-7.690	-7.690	0.000	0.000	0.000	0.000
252	A	255	PHE	0	0.000	-0.001	38.860	-0.216	-0.216	0.000	0.000	0.000	0.000
253	A	256	LEU	0	0.006	0.013	39.466	-0.193	-0.193	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.050	0.011	38.368	-0.170	-0.170	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.001	-0.003	35.401	-0.252	-0.252	0.000	0.000	0.000	0.000
256	A	259	ARG	1	0.730	0.857	34.694	7.730	7.730	0.000	0.000	0.000	0.000
257	A	260	MET	0	-0.039	-0.015	35.360	-0.084	-0.084	0.000	0.000	0.000	0.000
258	A	261	PHE	0	0.029	0.012	30.518	-0.246	-0.246	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.025	0.007	30.507	-0.360	-0.360	0.000	0.000	0.000	0.000
260	A	263	ARG	1	0.810	0.879	24.302	11.212	11.212	0.000	0.000	0.000	0.000
261	A	264	TRP	0	0.042	0.016	31.584	0.336	0.336	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.834	0.902	32.959	7.497	7.497	0.000	0.000	0.000	0.000
263	A	266	SER	0	-0.032	-0.044	33.431	-0.287	-0.287	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.064	0.026	29.626	-0.246	-0.246	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.018	-0.006	29.190	-0.375	-0.375	0.000	0.000	0.000	0.000
266	A	269	PRO	0	-0.015	0.012	27.726	0.266	0.266	0.000	0.000	0.000	0.000
267	A	270	ILE	0	0.005	0.002	30.199	0.109	0.109	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.773	-0.904	28.771	-10.152	-10.152	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.077	-0.022	27.672	0.042	0.042	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.035	-0.011	32.027	0.232	0.232	0.000	0.000	0.000	0.000
271	A	274	PRO	0	0.016	0.017	35.066	0.112	0.112	0.000	0.000	0.000	0.000
272	A	275	THR	0	-0.044	-0.028	36.980	0.099	0.099	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.015	0.004	39.225	0.229	0.229	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.780	-0.863	35.942	-8.813	-8.813	0.000	0.000	0.000	0.000
275	A	278	ASP	-1	-0.853	-0.931	34.720	-8.782	-8.782	0.000	0.000	0.000	0.000
276	A	279	PRO	0	0.021	-0.007	34.102	-0.317	-0.317	0.000	0.000	0.000	0.000
277	A	280	ALA	0	-0.020	0.005	33.544	-0.222	-0.222	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.085	-0.038	29.156	-0.336	-0.336	0.000	0.000	0.000	0.000
279	A	282	GLY	0	0.002	-0.004	29.518	-0.388	-0.388	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.024	0.013	28.877	-0.375	-0.375	0.000	0.000	0.000	0.000
281	A	284	ASP	-1	-0.816	-0.878	26.828	-11.544	-11.544	0.000	0.000	0.000	0.000
282	A	285	PRO	0	0.034	0.029	22.122	-0.038	-0.038	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.042	-0.032	20.990	-0.780	-0.780	0.000	0.000	0.000	0.000
284	A	287	ARG	1	0.795	0.860	23.913	10.356	10.356	0.000	0.000	0.000	0.000
285	A	288	ASN	0	0.006	0.006	24.538	-0.432	-0.432	0.000	0.000	0.000	0.000
286	A	289	ASN	0	0.090	0.048	19.932	0.668	0.668	0.000	0.000	0.000	0.000
287	A	290	ASN	0	-0.018	0.002	22.732	-0.681	-0.681	0.000	0.000	0.000	0.000
288	A	291	PHE	0	-0.016	-0.008	23.851	0.423	0.423	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.797	-0.880	23.547	-12.476	-12.476	0.000	0.000	0.000	0.000
290	A	293	TYR	0	0.082	0.031	25.031	-0.153	-0.153	0.000	0.000	0.000	0.000
291	A	294	SER	0	-0.076	-0.067	27.220	0.434	0.434	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.920	-0.964	29.025	-9.439	-9.439	0.000	0.000	0.000	0.000
293	A	296	THR	0	-0.033	-0.015	31.633	0.352	0.352	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.022	0.038	28.415	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.026	-0.026	32.348	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	299	ASP	-1	-0.811	-0.885	35.861	-8.029	-8.029	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.746	-0.869	35.770	-8.387	-8.387	0.000	0.000	0.000	0.000
298	A	301	THR	0	-0.046	-0.043	37.275	0.128	0.128	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.803	0.909	33.078	9.209	9.209	0.000	0.000	0.000	0.000
300	A	303	CYS	0	-0.003	-0.011	31.635	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	304	PRO	0	0.010	0.022	33.835	-0.059	-0.059	0.000	0.000	0.000	0.000
302	A	305	PHE	0	0.000	-0.019	32.245	-0.331	-0.331	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.011	-0.003	31.541	-0.272	-0.272	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.027	0.015	31.629	0.006	0.006	0.000	0.000	0.000	0.000
305	A	308	HIS	0	-0.031	-0.029	27.737	-0.584	-0.584	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.037	-0.020	25.820	-0.348	-0.348	0.000	0.000	0.000	0.000
307	A	310	ARG	1	0.745	0.859	25.374	9.400	9.400	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.754	0.861	26.755	9.173	9.173	0.000	0.000	0.000	0.000
309	A	312	THR	0	-0.019	-0.022	23.550	-0.339	-0.339	0.000	0.000	0.000	0.000
310	A	313	ASN	0	0.010	-0.010	19.222	-0.574	-0.574	0.000	0.000	0.000	0.000
311	A	314	PRO	0	0.050	0.029	22.243	0.136	0.136	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.765	0.873	21.308	13.517	13.517	0.000	0.000	0.000	0.000
313	A	316	GLN	0	-0.016	-0.004	22.330	-0.319	-0.319	0.000	0.000	0.000	0.000
314	A	317	ASP	-1	-0.788	-0.866	24.683	-10.024	-10.024	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.081	-0.040	20.813	0.396	0.396	0.000	0.000	0.000	0.000
316	A	319	GLY	0	-0.040	-0.015	23.592	-0.271	-0.271	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.027	0.020	21.305	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	321	PRO	0	-0.040	-0.026	16.182	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	322	VAL	0	0.010	0.009	16.279	-0.127	-0.127	0.000	0.000	0.000	0.000
320	A	323	ASP	-1	-0.858	-0.951	11.289	-22.551	-22.551	0.000	0.000	0.000	0.000
321	A	324	THR	0	-0.070	-0.050	13.342	-0.340	-0.340	0.000	0.000	0.000	0.000
322	A	325	PHE	0	-0.011	-0.003	15.016	0.178	0.178	0.000	0.000	0.000	0.000
323	A	326	HIS	0	-0.036	0.010	13.987	0.668	0.668	0.000	0.000	0.000	0.000
324	A	327	ALA	0	0.031	0.010	14.645	-0.845	-0.845	0.000	0.000	0.000	0.000
325	A	328	MET	0	-0.045	-0.005	13.122	0.052	0.052	0.000	0.000	0.000	0.000
326	A	329	ARG	1	0.818	0.888	16.058	13.576	13.576	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.024	-0.045	19.712	-0.232	-0.232	0.000	0.000	0.000	0.000
328	A	331	SER	0	-0.015	0.003	21.380	0.265	0.265	0.000	0.000	0.000	0.000
329	A	332	ILE	0	0.019	0.032	25.063	-0.030	-0.030	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.012	0.004	28.115	0.180	0.180	0.000	0.000	0.000	0.000
331	A	334	TYR	0	-0.035	-0.042	31.849	-0.104	-0.104	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.042	0.028	34.711	0.115	0.115	0.000	0.000	0.000	0.000
333	A	336	PRO	0	-0.031	-0.006	38.241	-0.123	-0.123	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.751	-0.867	38.473	-7.993	-7.993	0.000	0.000	0.000	0.000
335	A	338	THR	0	-0.030	-0.008	41.513	0.121	0.121	0.000	0.000	0.000	0.000
336	A	339	SER	0	-0.020	-0.012	43.962	0.101	0.101	0.000	0.000	0.000	0.000
337	A	340	ASP	-1	-0.868	-0.948	47.573	-6.144	-6.144	0.000	0.000	0.000	0.000
338	A	341	ALA	0	-0.033	-0.019	50.724	0.049	0.049	0.000	0.000	0.000	0.000
339	A	342	GLU	-1	-0.712	-0.792	45.794	-6.774	-6.774	0.000	0.000	0.000	0.000
340	A	343	LEU	0	0.067	0.015	44.727	0.023	0.023	0.000	0.000	0.000	0.000
341	A	344	ALA	0	-0.075	-0.033	48.662	0.046	0.046	0.000	0.000	0.000	0.000
342	A	345	SER	0	-0.079	-0.059	51.297	0.109	0.109	0.000	0.000	0.000	0.000
343	A	346	GLY	0	-0.012	0.004	48.642	0.049	0.049	0.000	0.000	0.000	0.000
344	A	347	VAL	0	-0.052	-0.034	47.960	-0.073	-0.073	0.000	0.000	0.000	0.000
345	A	348	THR	0	-0.051	-0.053	43.019	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.047	-0.028	46.008	0.087	0.087	0.000	0.000	0.000	0.000
347	A	350	GLN	0	-0.080	-0.046	44.293	0.068	0.068	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.871	-0.913	39.642	-7.827	-7.827	0.000	0.000	0.000	0.000
349	A	352	ARG	1	0.811	0.866	38.256	7.290	7.290	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.010	0.004	35.388	0.088	0.088	0.000	0.000	0.000	0.000
351	A	354	LEU	0	0.019	0.006	27.966	-0.112	-0.112	0.000	0.000	0.000	0.000
352	A	355	LEU	0	-0.034	-0.001	29.388	0.090	0.090	0.000	0.000	0.000	0.000
353	A	356	PHE	0	-0.010	-0.012	23.764	-0.291	-0.291	0.000	0.000	0.000	0.000
354	A	357	VAL	0	0.033	0.013	20.876	0.081	0.081	0.000	0.000	0.000	0.000
355	A	358	GLU	-1	-0.797	-0.900	19.414	-13.465	-13.465	0.000	0.000	0.000	0.000
356	A	359	TYR	0	-0.019	-0.039	15.416	0.228	0.228	0.000	0.000	0.000	0.000
357	A	360	GLN	0	-0.021	-0.025	14.218	-0.132	-0.132	0.000	0.000	0.000	0.000
358	A	361	SER	0	-0.028	-0.027	11.749	1.031	1.031	0.000	0.000	0.000	0.000
359	A	362	ILE	0	0.004	0.004	13.893	0.683	0.683	0.000	0.000	0.000	0.000
360	A	363	ILE	0	0.018	0.003	16.997	0.041	0.041	0.000	0.000	0.000	0.000
361	A	364	GLY	0	-0.004	-0.017	20.129	0.322	0.322	0.000	0.000	0.000	0.000
362	A	365	ASN	0	-0.050	-0.036	16.292	1.018	1.018	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.042	0.034	18.359	-0.178	-0.178	0.000	0.000	0.000	0.000
364	A	367	PHE	0	0.069	0.023	18.856	0.633	0.633	0.000	0.000	0.000	0.000
365	A	368	ARG	1	0.816	0.897	22.146	11.189	11.189	0.000	0.000	0.000	0.000
366	A	369	PHE	0	0.011	0.013	21.534	0.582	0.582	0.000	0.000	0.000	0.000
367	A	370	GLN	0	-0.036	-0.040	20.024	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	371	GLN	0	-0.017	-0.012	24.181	0.315	0.315	0.000	0.000	0.000	0.000
369	A	372	ILE	0	-0.048	-0.021	26.892	0.424	0.424	0.000	0.000	0.000	0.000
370	A	373	ASN	0	-0.046	-0.029	24.976	0.605	0.605	0.000	0.000	0.000	0.000
371	A	374	TRP	0	-0.009	-0.005	20.549	0.092	0.092	0.000	0.000	0.000	0.000
372	A	375	ALA	0	0.046	0.026	27.878	0.392	0.392	0.000	0.000	0.000	0.000
373	A	376	ASN	0	0.028	0.007	29.886	0.383	0.383	0.000	0.000	0.000	0.000
374	A	377	ASN	0	-0.008	0.019	30.295	0.636	0.636	0.000	0.000	0.000	0.000
375	A	378	ALA	0	0.024	0.007	32.744	-0.067	-0.067	0.000	0.000	0.000	0.000
376	A	379	ASN	0	-0.049	-0.030	34.593	0.215	0.215	0.000	0.000	0.000	0.000
377	A	380	PHE	0	0.020	0.033	25.685	-0.102	-0.102	0.000	0.000	0.000	0.000
378	A	381	PRO	0	0.066	0.023	28.818	0.134	0.134	0.000	0.000	0.000	0.000
379	A	382	PHE	0	0.005	0.010	27.385	0.321	0.321	0.000	0.000	0.000	0.000
380	A	383	SER	0	-0.085	-0.049	31.601	-0.094	-0.094	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.819	0.918	30.284	9.655	9.655	0.000	0.000	0.000	0.000
382	A	385	PRO	0	-0.066	-0.037	35.715	0.148	0.148	0.000	0.000	0.000	0.000
383	A	386	ILE	0	0.001	0.019	38.406	0.242	0.242	0.000	0.000	0.000	0.000
384	A	387	THR	0	-0.022	-0.017	37.624	-0.157	-0.157	0.000	0.000	0.000	0.000
385	A	388	PRO	0	0.014	0.012	33.549	0.142	0.142	0.000	0.000	0.000	0.000
386	A	389	GLY	0	0.027	0.019	35.962	0.109	0.109	0.000	0.000	0.000	0.000
387	A	390	ILE	0	-0.082	-0.038	34.844	-0.287	-0.287	0.000	0.000	0.000	0.000
388	A	391	GLU	-1	-0.728	-0.837	30.085	-9.324	-9.324	0.000	0.000	0.000	0.000
389	A	392	PRO	0	0.007	0.013	33.371	0.107	0.107	0.000	0.000	0.000	0.000
390	A	393	ILE	0	-0.049	-0.023	31.912	0.259	0.259	0.000	0.000	0.000	0.000
391	A	394	ILE	0	0.013	-0.013	27.543	0.145	0.145	0.000	0.000	0.000	0.000
392	A	395	GLY	0	0.006	0.033	32.038	-0.077	-0.077	0.000	0.000	0.000	0.000
393	A	396	GLN	0	-0.058	-0.064	33.097	0.403	0.403	0.000	0.000	0.000	0.000
394	A	397	THR	0	-0.043	-0.030	35.182	0.179	0.179	0.000	0.000	0.000	0.000
395	A	398	THR	0	-0.018	0.004	37.330	0.090	0.090	0.000	0.000	0.000	0.000
396	A	399	PRO	0	-0.026	-0.025	41.110	0.056	0.056	0.000	0.000	0.000	0.000
397	A	400	ARG	1	0.830	0.896	35.676	7.985	7.985	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.058	-0.041	40.202	0.055	0.055	0.000	0.000	0.000	0.000
399	A	402	VAL	0	-0.006	0.021	36.292	-0.152	-0.152	0.000	0.000	0.000	0.000
400	A	403	GLY	0	0.041	0.011	38.344	0.252	0.252	0.000	0.000	0.000	0.000
401	A	404	GLY	0	0.066	0.044	38.400	-0.177	-0.177	0.000	0.000	0.000	0.000
402	A	405	LEU	0	-0.027	-0.010	37.674	-0.091	-0.091	0.000	0.000	0.000	0.000
403	A	406	ASP	-1	-0.765	-0.871	40.157	-6.861	-6.861	0.000	0.000	0.000	0.000
404	A	407	PRO	0	-0.010	-0.012	40.647	-0.051	-0.051	0.000	0.000	0.000	0.000
405	A	408	LEU	0	-0.043	-0.011	42.118	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	409	ASN	0	-0.097	-0.060	45.700	0.112	0.112	0.000	0.000	0.000	0.000
407	A	410	GLN	0	0.004	-0.002	40.569	-0.063	-0.063	0.000	0.000	0.000	0.000
408	A	411	ASN	0	-0.019	-0.022	42.572	-0.112	-0.112	0.000	0.000	0.000	0.000
409	A	412	GLU	-1	-0.930	-0.953	44.801	-6.452	-6.452	0.000	0.000	0.000	0.000
410	A	413	THR	0	-0.054	-0.032	42.482	-0.137	-0.137	0.000	0.000	0.000	0.000
411	A	414	PHE	0	0.056	0.032	41.889	0.132	0.132	0.000	0.000	0.000	0.000
412	A	415	THR	0	-0.016	-0.013	42.034	-0.202	-0.202	0.000	0.000	0.000	0.000
413	A	416	VAL	0	0.006	0.020	39.150	0.145	0.145	0.000	0.000	0.000	0.000
414	A	417	PRO	0	-0.031	-0.009	41.238	-0.075	-0.075	0.000	0.000	0.000	0.000
415	A	418	LEU	0	0.009	0.008	36.215	-0.090	-0.090	0.000	0.000	0.000	0.000
416	A	419	PHE	0	0.000	-0.005	38.131	0.127	0.127	0.000	0.000	0.000	0.000
417	A	420	VAL	0	0.027	0.028	32.480	0.008	0.008	0.000	0.000	0.000	0.000
418	A	421	ILE	0	-0.004	-0.015	35.960	0.056	0.056	0.000	0.000	0.000	0.000
419	A	422	PRO	0	0.014	0.016	33.554	-0.048	-0.048	0.000	0.000	0.000	0.000
420	A	423	LYS	1	0.842	0.922	34.919	7.766	7.766	0.000	0.000	0.000	0.000
421	A	424	GLY	0	0.031	0.007	33.972	0.193	0.193	0.000	0.000	0.000	0.000
422	A	425	GLY	0	0.003	0.010	29.901	-0.178	-0.178	0.000	0.000	0.000	0.000
423	A	426	GLU	-1	-0.837	-0.915	27.467	-9.819	-9.819	0.000	0.000	0.000	0.000
424	A	427	TYR	0	-0.054	-0.057	23.865	-0.431	-0.431	0.000	0.000	0.000	0.000
425	A	428	PHE	0	0.018	-0.004	22.768	0.302	0.302	0.000	0.000	0.000	0.000
426	A	429	PHE	0	0.011	0.013	15.502	-0.486	-0.486	0.000	0.000	0.000	0.000
427	A	430	LEU	0	0.011	0.003	17.534	0.593	0.593	0.000	0.000	0.000	0.000
428	A	431	PRO	0	0.000	0.002	16.419	-1.014	-1.014	0.000	0.000	0.000	0.000
429	A	432	SER	0	0.016	0.024	12.534	0.331	0.331	0.000	0.000	0.000	0.000
430	A	433	ILE	0	0.026	-0.008	14.551	0.932	0.932	0.000	0.000	0.000	0.000
431	A	434	SER	0	-0.028	-0.036	14.049	0.842	0.842	0.000	0.000	0.000	0.000
432	A	435	ALA	0	0.046	0.034	15.800	0.961	0.961	0.000	0.000	0.000	0.000
433	A	436	LEU	0	0.007	0.009	17.574	0.902	0.902	0.000	0.000	0.000	0.000
434	A	437	THR	0	-0.031	-0.027	19.928	0.644	0.644	0.000	0.000	0.000	0.000
435	A	438	ALA	0	-0.046	-0.030	18.825	0.513	0.513	0.000	0.000	0.000	0.000
436	A	439	THR	0	-0.053	-0.036	19.636	-0.209	-0.209	0.000	0.000	0.000	0.000
437	A	440	ILE	0	0.007	0.015	20.392	0.458	0.458	0.000	0.000	0.000	0.000
438	A	441	ALA	0	-0.020	-0.012	23.602	0.528	0.528	0.000	0.000	0.000	0.000
439	A	442	ALA	-1	-0.887	-0.920	24.032	-10.232	-10.232	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)