FMO DATABASE

FMODB ID: YRKR2

Calculation Name: 5Y1I-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | triethylene glycol | di(hydroxyethyl)ether

Ligand 3-letter code: HEM | PGE | PEG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5Y1I

Chain ID: A

ChEMBL ID:

UniProt ID: E0D207

Base Structure: X-ray

Registration Date: 2025-10-06

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	399
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6900695.815066
FMO2-HF: Nuclear repulsion	6746143.171633
FMO2-HF: Total energy	-154552.643433
FMO2-MP2: Total energy	-155003.137193

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:16:ALA)

Summations of interaction energy for fragment #1(A:16: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.
-151.761	-146.879	2.312	-2.639	-4.551	-0.026

Interaction energy analysis for fragmet #1(A:16:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.824 / q_NPA : 0.909

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	18	GLU	-1	-0.840	-0.922	3.608	-43.625	-42.208	0.004	-0.617	-0.803	-0.001
31	A	46	ARG	1	0.790	0.885	3.104	33.640	34.064	0.090	-0.151	-0.363	-0.001
32	A	47	ALA	0	-0.027	-0.023	2.219	-17.480	-15.195	1.958	-2.120	-2.122	-0.020
33	A	48	ARG	1	0.866	0.936	2.979	50.645	50.941	0.103	0.429	-0.828	-0.003
34	A	49	ILE	0	0.011	0.015	4.367	2.076	2.091	0.000	-0.016	0.001	0.000
39	A	54	THR	0	-0.050	-0.045	3.071	-4.722	-4.296	0.158	-0.162	-0.421	-0.001
40	A	55	PRO	0	0.025	0.033	5.350	0.620	0.639	-0.001	-0.002	-0.015	0.000
4	A	19	TRP	0	-0.015	-0.006	5.659	1.268	1.268	0.000	0.000	0.000	0.000
5	A	20	PRO	0	0.052	0.023	7.533	0.292	0.292	0.000	0.000	0.000	0.000
6	A	21	MET	0	-0.027	-0.021	7.907	0.474	0.474	0.000	0.000	0.000	0.000
7	A	22	LYS	1	0.923	0.947	12.165	17.563	17.563	0.000	0.000	0.000	0.000
8	A	23	ARG	1	0.911	0.950	14.560	17.362	17.362	0.000	0.000	0.000	0.000
9	A	24	ASP	-1	-0.816	-0.901	18.488	-15.266	-15.266	0.000	0.000	0.000	0.000
10	A	25	THR	0	-0.024	-0.026	20.321	0.112	0.112	0.000	0.000	0.000	0.000
11	A	26	GLY	0	-0.005	0.018	23.107	0.554	0.554	0.000	0.000	0.000	0.000
12	A	27	CYS	0	-0.038	-0.022	22.850	0.612	0.612	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.017	0.020	23.027	-0.620	-0.620	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.069	0.019	23.913	-0.154	-0.154	0.000	0.000	0.000	0.000
15	A	30	ASP	-1	-0.868	-0.935	20.698	-13.671	-13.671	0.000	0.000	0.000	0.000
16	A	31	PRO	0	-0.030	-0.014	17.179	-0.675	-0.675	0.000	0.000	0.000	0.000
17	A	32	PRO	0	-0.001	0.008	13.532	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	33	PRO	0	0.045	0.014	14.884	-0.719	-0.719	0.000	0.000	0.000	0.000
19	A	34	GLY	0	-0.013	-0.010	10.739	-0.346	-0.346	0.000	0.000	0.000	0.000
20	A	35	VAL	0	0.025	0.010	10.818	-1.510	-1.510	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.891	0.941	12.612	15.091	15.091	0.000	0.000	0.000	0.000
22	A	37	LYS	1	0.907	0.972	11.167	23.191	23.191	0.000	0.000	0.000	0.000
23	A	38	LEU	0	-0.038	-0.022	6.822	-0.110	-0.110	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.035	0.034	10.938	0.510	0.510	0.000	0.000	0.000	0.000
25	A	40	ALA	0	-0.006	0.012	14.505	1.032	1.032	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.897	-0.970	10.845	-25.089	-25.089	0.000	0.000	0.000	0.000
27	A	42	LYS	1	0.802	0.898	7.065	31.524	31.524	0.000	0.000	0.000	0.000
28	A	43	PRO	0	0.063	0.040	10.714	-1.234	-1.234	0.000	0.000	0.000	0.000
29	A	44	LEU	0	0.068	0.054	11.115	0.065	0.065	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.060	-0.030	5.755	-2.967	-2.967	0.000	0.000	0.000	0.000
35	A	50	TRP	0	0.007	-0.013	8.109	-0.316	-0.316	0.000	0.000	0.000	0.000
36	A	51	ASP	-1	-0.814	-0.860	10.812	-23.416	-23.416	0.000	0.000	0.000	0.000
37	A	52	GLY	0	-0.018	-0.007	8.330	0.675	0.675	0.000	0.000	0.000	0.000
38	A	53	SER	0	-0.051	-0.047	7.233	-4.194	-4.194	0.000	0.000	0.000	0.000
41	A	56	TRP	0	-0.005	-0.026	6.058	-6.172	-6.172	0.000	0.000	0.000	0.000
42	A	57	VAL	0	-0.037	-0.012	6.605	2.182	2.182	0.000	0.000	0.000	0.000
43	A	58	VAL	0	0.017	0.007	9.086	-0.243	-0.243	0.000	0.000	0.000	0.000
44	A	59	THR	0	-0.038	-0.024	11.724	1.357	1.357	0.000	0.000	0.000	0.000
45	A	60	ARG	1	0.834	0.912	14.416	17.652	17.652	0.000	0.000	0.000	0.000
46	A	61	HIS	0	-0.010	-0.031	17.747	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	62	ALA	0	-0.030	-0.017	21.042	0.352	0.352	0.000	0.000	0.000	0.000
48	A	63	ASP	-1	-0.830	-0.929	16.812	-16.583	-16.583	0.000	0.000	0.000	0.000
49	A	64	GLN	0	-0.042	-0.060	15.525	0.899	0.899	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.890	0.950	18.673	12.053	12.053	0.000	0.000	0.000	0.000
51	A	66	ALA	0	-0.015	0.012	20.641	0.450	0.450	0.000	0.000	0.000	0.000
52	A	67	LEU	0	0.027	0.004	15.518	0.259	0.259	0.000	0.000	0.000	0.000
53	A	68	LEU	0	-0.031	-0.015	19.477	0.256	0.256	0.000	0.000	0.000	0.000
54	A	69	SER	0	-0.102	-0.072	21.651	0.695	0.695	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.795	-0.854	21.689	-12.663	-12.663	0.000	0.000	0.000	0.000
56	A	71	PRO	0	0.005	-0.004	23.116	-0.270	-0.270	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.825	0.907	21.525	13.399	13.399	0.000	0.000	0.000	0.000
58	A	73	VAL	0	-0.057	-0.026	18.151	-0.797	-0.797	0.000	0.000	0.000	0.000
59	A	74	SER	0	-0.056	-0.051	19.772	0.487	0.487	0.000	0.000	0.000	0.000
60	A	75	HIS	0	-0.040	-0.058	19.598	-1.389	-1.389	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.831	-0.908	21.627	-12.128	-12.128	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.036	0.018	20.192	-0.594	-0.594	0.000	0.000	0.000	0.000
63	A	78	LEU	0	-0.036	-0.019	20.819	-0.383	-0.383	0.000	0.000	0.000	0.000
64	A	79	ARG	1	0.809	0.929	19.323	13.208	13.208	0.000	0.000	0.000	0.000
65	A	80	ASP	-1	-0.906	-0.955	17.813	-15.685	-15.685	0.000	0.000	0.000	0.000
66	A	81	GLY	0	-0.001	-0.006	13.721	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	82	TYR	0	-0.041	-0.024	13.467	-1.348	-1.348	0.000	0.000	0.000	0.000
68	A	83	PRO	0	-0.015	0.007	11.142	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	84	HIS	0	0.033	-0.001	12.926	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	85	ILE	0	-0.032	0.001	13.984	-1.345	-1.345	0.000	0.000	0.000	0.000
71	A	86	SER	0	0.003	-0.017	14.923	-0.808	-0.808	0.000	0.000	0.000	0.000
72	A	87	ALA	0	0.033	0.002	16.819	0.288	0.288	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.859	-0.925	18.788	-13.358	-13.358	0.000	0.000	0.000	0.000
74	A	89	PHE	0	0.012	-0.006	19.061	0.433	0.433	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.940	0.996	17.467	16.087	16.087	0.000	0.000	0.000	0.000
76	A	91	PHE	0	0.014	0.002	20.260	0.362	0.362	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.063	0.029	23.969	0.333	0.333	0.000	0.000	0.000	0.000
78	A	93	SER	0	-0.031	-0.022	21.758	0.392	0.392	0.000	0.000	0.000	0.000
79	A	94	MET	0	-0.046	-0.023	22.820	-0.339	-0.339	0.000	0.000	0.000	0.000
80	A	95	ALA	0	-0.029	-0.019	24.730	0.346	0.346	0.000	0.000	0.000	0.000
81	A	96	GLN	0	-0.019	-0.002	27.743	0.368	0.368	0.000	0.000	0.000	0.000
82	A	97	PRO	0	-0.025	0.003	25.832	0.106	0.106	0.000	0.000	0.000	0.000
83	A	98	SER	0	-0.048	-0.046	27.973	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	99	PHE	0	0.072	0.024	29.923	0.223	0.223	0.000	0.000	0.000	0.000
85	A	100	ALA	0	-0.060	-0.022	26.514	-0.245	-0.245	0.000	0.000	0.000	0.000
86	A	101	GLY	0	0.023	0.006	23.919	-0.505	-0.505	0.000	0.000	0.000	0.000
87	A	102	GLN	0	0.033	0.021	24.844	0.129	0.129	0.000	0.000	0.000	0.000
88	A	103	ASP	-1	-0.712	-0.816	24.370	-12.543	-12.543	0.000	0.000	0.000	0.000
89	A	104	ASP	-1	-0.859	-0.919	27.076	-9.427	-9.427	0.000	0.000	0.000	0.000
90	A	105	PRO	0	-0.025	-0.025	30.253	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	106	GLU	-1	-0.785	-0.864	31.796	-8.346	-8.346	0.000	0.000	0.000	0.000
92	A	107	HIS	0	-0.032	-0.028	28.900	0.080	0.080	0.000	0.000	0.000	0.000
93	A	108	GLY	0	0.027	0.004	31.038	0.157	0.157	0.000	0.000	0.000	0.000
94	A	109	ARG	1	0.640	0.766	33.742	8.204	8.204	0.000	0.000	0.000	0.000
95	A	110	ILE	0	0.092	0.037	33.870	0.220	0.220	0.000	0.000	0.000	0.000
96	A	111	ARG	1	0.867	0.936	29.590	9.872	9.872	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.906	0.964	34.774	8.297	8.297	0.000	0.000	0.000	0.000
98	A	113	MET	0	-0.044	0.006	38.202	0.140	0.140	0.000	0.000	0.000	0.000
99	A	114	VAL	0	0.048	0.038	35.515	0.129	0.129	0.000	0.000	0.000	0.000
100	A	115	THR	0	-0.053	-0.049	36.931	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	116	LEU	0	-0.003	-0.002	38.396	0.008	0.008	0.000	0.000	0.000	0.000
102	A	117	PRO	0	0.026	0.013	40.714	0.057	0.057	0.000	0.000	0.000	0.000
103	A	118	PHE	0	0.085	0.038	36.190	0.003	0.003	0.000	0.000	0.000	0.000
104	A	119	THR	0	-0.076	-0.042	38.534	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	120	ALA	0	0.033	0.005	40.476	0.099	0.099	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.955	0.971	41.569	6.284	6.284	0.000	0.000	0.000	0.000
107	A	122	ARG	1	0.940	0.981	43.051	6.933	6.933	0.000	0.000	0.000	0.000
108	A	123	ILE	0	0.027	0.028	38.957	0.024	0.024	0.000	0.000	0.000	0.000
109	A	124	GLU	-1	-0.844	-0.899	42.362	-7.025	-7.025	0.000	0.000	0.000	0.000
110	A	125	ALA	0	-0.051	-0.027	45.151	0.107	0.107	0.000	0.000	0.000	0.000
111	A	126	MET	0	0.046	0.033	42.804	0.138	0.138	0.000	0.000	0.000	0.000
112	A	127	ARG	1	0.780	0.867	42.148	7.182	7.182	0.000	0.000	0.000	0.000
113	A	128	PRO	0	-0.018	-0.017	45.906	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	129	ALA	0	0.050	0.042	46.155	0.049	0.049	0.000	0.000	0.000	0.000
115	A	130	ILE	0	0.041	0.016	40.993	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	131	GLN	0	-0.096	-0.054	44.193	-0.121	-0.121	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.902	0.940	46.675	6.173	6.173	0.000	0.000	0.000	0.000
118	A	133	ILE	0	-0.031	-0.005	42.932	0.045	0.045	0.000	0.000	0.000	0.000
119	A	134	THR	0	0.004	-0.011	43.084	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.808	-0.901	44.730	-6.451	-6.451	0.000	0.000	0.000	0.000
121	A	136	GLU	-1	-0.843	-0.906	47.863	-6.305	-6.305	0.000	0.000	0.000	0.000
122	A	137	LEU	0	-0.040	-0.007	42.262	0.046	0.046	0.000	0.000	0.000	0.000
123	A	138	ILE	0	-0.005	-0.007	43.707	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	139	ASP	-1	-0.861	-0.912	46.980	-6.026	-6.026	0.000	0.000	0.000	0.000
125	A	140	GLY	0	-0.036	-0.018	48.095	0.077	0.077	0.000	0.000	0.000	0.000
126	A	141	MET	0	-0.046	-0.019	42.728	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	142	LEU	0	-0.036	-0.021	47.193	0.063	0.063	0.000	0.000	0.000	0.000
128	A	143	ALA	0	-0.058	-0.017	50.401	0.122	0.122	0.000	0.000	0.000	0.000
129	A	144	GLY	0	-0.001	0.014	49.115	0.080	0.080	0.000	0.000	0.000	0.000
130	A	145	PRO	0	-0.068	-0.038	47.262	0.071	0.071	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.840	0.920	46.445	6.266	6.266	0.000	0.000	0.000	0.000
132	A	147	PRO	0	-0.019	-0.021	42.830	0.136	0.136	0.000	0.000	0.000	0.000
133	A	148	VAL	0	-0.033	-0.019	42.666	0.061	0.061	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.725	-0.849	36.670	-8.730	-8.730	0.000	0.000	0.000	0.000
135	A	150	LEU	0	0.004	-0.005	36.642	0.134	0.134	0.000	0.000	0.000	0.000
136	A	151	VAL	0	-0.009	-0.014	33.084	0.021	0.021	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.811	-0.891	35.971	-8.195	-8.195	0.000	0.000	0.000	0.000
138	A	153	ALA	0	-0.050	-0.015	38.757	0.156	0.156	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.006	-0.028	39.487	0.177	0.177	0.000	0.000	0.000	0.000
140	A	155	ALA	0	-0.049	-0.028	34.466	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	156	LEU	0	0.023	0.015	32.746	-0.136	-0.136	0.000	0.000	0.000	0.000
142	A	157	PRO	0	0.009	0.015	36.228	0.024	0.024	0.000	0.000	0.000	0.000
143	A	158	VAL	0	-0.004	0.003	38.859	0.133	0.133	0.000	0.000	0.000	0.000
144	A	159	PRO	0	0.042	0.020	34.893	0.112	0.112	0.000	0.000	0.000	0.000
145	A	160	VAL	0	0.001	0.011	36.853	0.079	0.079	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.886	0.944	38.213	7.162	7.162	0.000	0.000	0.000	0.000
147	A	162	VAL	0	0.013	0.005	39.631	0.164	0.164	0.000	0.000	0.000	0.000
148	A	163	ILE	0	-0.032	-0.015	35.066	0.107	0.107	0.000	0.000	0.000	0.000
149	A	164	CYS	0	-0.019	-0.013	39.418	0.070	0.070	0.000	0.000	0.000	0.000
150	A	165	GLU	-1	-0.913	-0.957	42.137	-6.488	-6.488	0.000	0.000	0.000	0.000
151	A	166	MET	0	-0.062	-0.038	39.717	0.054	0.054	0.000	0.000	0.000	0.000
152	A	167	LEU	0	-0.041	-0.024	38.556	0.026	0.026	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.014	0.016	42.771	0.081	0.081	0.000	0.000	0.000	0.000
154	A	169	VAL	0	-0.021	-0.017	43.009	0.102	0.102	0.000	0.000	0.000	0.000
155	A	170	PRO	0	-0.014	0.005	46.327	0.045	0.045	0.000	0.000	0.000	0.000
156	A	171	TYR	0	-0.015	-0.010	48.320	-0.107	-0.107	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.919	-0.980	49.443	-5.990	-5.990	0.000	0.000	0.000	0.000
158	A	173	ASP	-1	-0.805	-0.873	46.263	-6.485	-6.485	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.864	0.946	44.886	6.465	6.465	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.790	-0.912	43.601	-6.936	-6.936	0.000	0.000	0.000	0.000
161	A	176	PHE	0	-0.047	0.001	43.327	-0.169	-0.169	0.000	0.000	0.000	0.000
162	A	177	LEU	0	0.016	0.006	40.505	-0.206	-0.206	0.000	0.000	0.000	0.000
163	A	178	GLN	0	0.042	0.019	39.282	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	179	GLN	0	-0.017	-0.012	38.486	-0.376	-0.376	0.000	0.000	0.000	0.000
165	A	180	ASN	0	-0.038	-0.029	38.178	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	181	ASN	0	0.019	-0.025	34.026	-0.149	-0.149	0.000	0.000	0.000	0.000
167	A	182	ASN	0	-0.010	-0.010	33.787	-0.338	-0.338	0.000	0.000	0.000	0.000
168	A	183	ALA	0	0.022	0.023	33.943	-0.264	-0.264	0.000	0.000	0.000	0.000
169	A	184	MET	0	-0.090	-0.041	31.324	-0.128	-0.128	0.000	0.000	0.000	0.000
170	A	185	ILE	0	-0.030	0.003	29.532	-0.339	-0.339	0.000	0.000	0.000	0.000
171	A	186	TYR	0	-0.093	-0.064	29.541	-0.248	-0.248	0.000	0.000	0.000	0.000
172	A	187	ARG	1	0.940	0.966	27.623	10.638	10.638	0.000	0.000	0.000	0.000
173	A	188	ASP	-1	-0.943	-0.972	29.234	-9.506	-9.506	0.000	0.000	0.000	0.000
174	A	189	THR	0	-0.035	-0.017	32.322	0.360	0.360	0.000	0.000	0.000	0.000
175	A	190	ALA	0	0.000	0.011	31.339	-0.345	-0.345	0.000	0.000	0.000	0.000
176	A	191	GLN	0	0.038	0.010	24.960	0.346	0.346	0.000	0.000	0.000	0.000
177	A	192	GLY	0	0.008	0.003	30.670	0.122	0.122	0.000	0.000	0.000	0.000
178	A	193	ASP	-1	-0.890	-0.954	33.898	-8.107	-8.107	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.064	0.031	31.365	0.172	0.172	0.000	0.000	0.000	0.000
180	A	195	GLN	0	-0.015	-0.015	31.167	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.847	0.929	33.715	8.215	8.215	0.000	0.000	0.000	0.000
182	A	197	ALA	0	0.032	0.032	35.522	0.189	0.189	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.051	0.012	33.082	0.128	0.128	0.000	0.000	0.000	0.000
184	A	199	ILE	0	-0.045	-0.031	35.169	0.119	0.119	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.015	-0.001	37.869	0.179	0.179	0.000	0.000	0.000	0.000
186	A	201	GLN	0	0.035	0.012	36.505	0.377	0.377	0.000	0.000	0.000	0.000
187	A	202	ALA	0	0.019	-0.001	36.854	0.131	0.131	0.000	0.000	0.000	0.000
188	A	203	MET	0	-0.062	-0.041	38.841	0.121	0.121	0.000	0.000	0.000	0.000
189	A	204	TYR	0	-0.032	-0.035	42.394	0.091	0.091	0.000	0.000	0.000	0.000
190	A	205	LEU	0	0.011	-0.004	38.338	0.122	0.122	0.000	0.000	0.000	0.000
191	A	206	LYS	1	0.819	0.900	42.327	7.238	7.238	0.000	0.000	0.000	0.000
192	A	207	GLU	-1	-0.925	-0.959	43.772	-6.299	-6.299	0.000	0.000	0.000	0.000
193	A	208	LEU	0	-0.031	0.010	44.580	0.151	0.151	0.000	0.000	0.000	0.000
194	A	209	VAL	0	0.012	-0.020	42.705	0.100	0.100	0.000	0.000	0.000	0.000
195	A	210	GLY	0	-0.025	-0.010	46.057	0.093	0.093	0.000	0.000	0.000	0.000
196	A	211	THR	0	-0.050	-0.039	49.053	0.176	0.176	0.000	0.000	0.000	0.000
197	A	212	LYS	1	0.695	0.837	47.062	6.521	6.521	0.000	0.000	0.000	0.000
198	A	213	LEU	0	-0.008	0.006	49.892	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	214	GLY	0	-0.035	-0.024	51.828	0.123	0.123	0.000	0.000	0.000	0.000
200	A	215	ASP	-1	-0.875	-0.914	51.745	-5.907	-5.907	0.000	0.000	0.000	0.000
201	A	216	ARG	1	0.813	0.893	48.299	6.250	6.250	0.000	0.000	0.000	0.000
202	A	217	GLY	0	0.053	0.036	51.783	0.014	0.014	0.000	0.000	0.000	0.000
203	A	218	ASP	-1	-0.949	-0.979	49.539	-6.126	-6.126	0.000	0.000	0.000	0.000
204	A	219	ASP	-1	-0.801	-0.867	45.780	-6.714	-6.714	0.000	0.000	0.000	0.000
205	A	220	ILE	0	0.035	0.000	39.303	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	221	LEU	0	-0.007	-0.002	41.041	-0.109	-0.109	0.000	0.000	0.000	0.000
207	A	222	SER	0	0.000	-0.018	44.219	0.086	0.086	0.000	0.000	0.000	0.000
208	A	223	ASP	-1	-0.950	-0.972	43.989	-6.701	-6.701	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.044	-0.038	39.281	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.035	0.029	43.469	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	226	VAL	0	0.010	0.009	46.718	0.075	0.075	0.000	0.000	0.000	0.000
212	A	227	GLN	0	-0.025	-0.019	42.380	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	228	VAL	0	-0.037	-0.017	43.865	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	229	GLU	-1	-0.995	-0.992	45.933	-5.891	-5.891	0.000	0.000	0.000	0.000
215	A	230	ALA	0	-0.061	-0.035	47.082	0.097	0.097	0.000	0.000	0.000	0.000
216	A	231	GLY	0	-0.023	-0.004	46.435	0.021	0.021	0.000	0.000	0.000	0.000
217	A	232	GLU	-1	-0.934	-0.942	42.220	-7.364	-7.364	0.000	0.000	0.000	0.000
218	A	233	ILE	0	-0.035	-0.014	39.166	-0.260	-0.260	0.000	0.000	0.000	0.000
219	A	234	THR	0	-0.003	-0.028	39.950	0.222	0.222	0.000	0.000	0.000	0.000
220	A	235	GLN	0	0.033	-0.009	41.705	-0.075	-0.075	0.000	0.000	0.000	0.000
221	A	236	ASP	-1	-0.830	-0.887	38.958	-7.486	-7.486	0.000	0.000	0.000	0.000
222	A	237	ASP	-1	-0.808	-0.874	37.050	-8.266	-8.266	0.000	0.000	0.000	0.000
223	A	238	ALA	0	-0.003	-0.003	37.474	-0.161	-0.161	0.000	0.000	0.000	0.000
224	A	239	ALA	0	0.041	0.027	39.343	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.031	0.005	35.304	-0.153	-0.153	0.000	0.000	0.000	0.000
226	A	241	ILE	0	-0.014	0.000	34.012	-0.333	-0.333	0.000	0.000	0.000	0.000
227	A	242	GLY	0	0.050	0.020	35.142	-0.137	-0.137	0.000	0.000	0.000	0.000
228	A	243	MET	0	-0.029	-0.006	33.563	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	244	MET	0	-0.060	-0.006	29.558	-0.292	-0.292	0.000	0.000	0.000	0.000
230	A	245	LEU	0	-0.034	-0.025	31.449	-0.223	-0.223	0.000	0.000	0.000	0.000
231	A	246	LEU	0	0.020	0.009	33.754	-0.063	-0.063	0.000	0.000	0.000	0.000
232	A	247	GLY	0	0.004	0.018	30.479	-0.067	-0.067	0.000	0.000	0.000	0.000
233	A	248	ALA	0	-0.031	-0.024	28.501	-0.176	-0.176	0.000	0.000	0.000	0.000
234	A	249	GLY	0	-0.014	0.000	29.396	-0.216	-0.216	0.000	0.000	0.000	0.000
235	A	250	HIS	0	0.001	0.020	31.684	0.009	0.009	0.000	0.000	0.000	0.000
236	A	251	GLU	-1	-0.779	-0.891	26.950	-11.201	-11.201	0.000	0.000	0.000	0.000
237	A	252	THR	0	-0.068	-0.048	26.157	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	253	THR	0	0.014	-0.001	28.419	-0.169	-0.169	0.000	0.000	0.000	0.000
239	A	254	ALA	0	0.059	0.039	31.651	0.109	0.109	0.000	0.000	0.000	0.000
240	A	255	ASN	0	0.011	0.007	25.591	0.395	0.395	0.000	0.000	0.000	0.000
241	A	256	MET	0	-0.033	-0.006	28.601	-0.225	-0.225	0.000	0.000	0.000	0.000
242	A	257	ILE	0	0.011	0.034	30.636	0.143	0.143	0.000	0.000	0.000	0.000
243	A	258	ALA	0	0.036	0.030	31.740	0.163	0.163	0.000	0.000	0.000	0.000
244	A	259	LEU	0	0.020	0.010	25.970	0.078	0.078	0.000	0.000	0.000	0.000
245	A	260	GLY	0	-0.005	-0.008	30.458	-0.068	-0.068	0.000	0.000	0.000	0.000
246	A	261	THR	0	-0.002	-0.016	32.353	0.236	0.236	0.000	0.000	0.000	0.000
247	A	262	LEU	0	0.000	0.009	30.298	0.127	0.127	0.000	0.000	0.000	0.000
248	A	263	ALA	0	-0.005	-0.011	30.435	0.028	0.028	0.000	0.000	0.000	0.000
249	A	264	LEU	0	-0.014	-0.004	32.361	0.090	0.090	0.000	0.000	0.000	0.000
250	A	265	LEU	0	-0.033	-0.015	36.003	0.165	0.165	0.000	0.000	0.000	0.000
251	A	266	GLU	-1	-0.919	-0.969	32.302	-9.201	-9.201	0.000	0.000	0.000	0.000
252	A	267	ASN	0	-0.111	-0.052	32.124	-0.158	-0.158	0.000	0.000	0.000	0.000
253	A	268	PRO	0	0.063	0.033	36.219	0.157	0.157	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.865	-0.941	37.400	-8.227	-8.227	0.000	0.000	0.000	0.000
255	A	270	GLN	0	-0.015	-0.029	34.716	0.068	0.068	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.009	0.008	39.291	0.102	0.102	0.000	0.000	0.000	0.000
257	A	272	ALA	0	-0.006	-0.005	40.523	0.144	0.144	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.809	-0.891	42.127	-7.379	-7.379	0.000	0.000	0.000	0.000
259	A	274	VAL	0	-0.064	-0.048	38.893	0.092	0.092	0.000	0.000	0.000	0.000
260	A	275	ARG	1	0.707	0.836	42.343	6.885	6.885	0.000	0.000	0.000	0.000
261	A	276	ASP	-1	-0.816	-0.875	45.252	-6.528	-6.528	0.000	0.000	0.000	0.000
262	A	277	SER	0	-0.030	-0.004	45.563	0.188	0.188	0.000	0.000	0.000	0.000
263	A	278	ASP	-1	-0.925	-0.959	47.554	-6.148	-6.148	0.000	0.000	0.000	0.000
264	A	279	ASP	-1	-0.886	-0.938	45.475	-6.926	-6.926	0.000	0.000	0.000	0.000
265	A	280	PRO	0	0.001	-0.014	45.312	-0.179	-0.179	0.000	0.000	0.000	0.000
266	A	281	LYS	1	0.843	0.912	39.210	7.678	7.678	0.000	0.000	0.000	0.000
267	A	282	VAL	0	0.043	0.030	40.761	-0.256	-0.256	0.000	0.000	0.000	0.000
268	A	283	ILE	0	0.061	0.052	39.381	-0.265	-0.265	0.000	0.000	0.000	0.000
269	A	284	VAL	0	-0.047	-0.027	38.506	-0.237	-0.237	0.000	0.000	0.000	0.000
270	A	285	ASN	0	-0.030	-0.018	36.366	-0.222	-0.222	0.000	0.000	0.000	0.000
271	A	286	THR	0	0.044	0.009	34.845	-0.323	-0.323	0.000	0.000	0.000	0.000
272	A	287	VAL	0	0.007	0.020	33.802	-0.287	-0.287	0.000	0.000	0.000	0.000
273	A	288	GLU	-1	-0.804	-0.867	31.716	-9.651	-9.651	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.672	-0.799	30.189	-10.884	-10.884	0.000	0.000	0.000	0.000
275	A	290	LEU	0	0.012	0.017	29.480	-0.434	-0.434	0.000	0.000	0.000	0.000
276	A	291	LEU	0	-0.026	-0.017	28.070	-0.411	-0.411	0.000	0.000	0.000	0.000
277	A	292	ARG	1	0.695	0.814	25.287	11.041	11.041	0.000	0.000	0.000	0.000
278	A	293	TYR	0	-0.031	-0.014	24.706	-0.654	-0.654	0.000	0.000	0.000	0.000
279	A	294	LEU	0	0.036	0.027	24.626	-0.492	-0.492	0.000	0.000	0.000	0.000
280	A	295	THR	0	-0.038	-0.001	21.094	-0.605	-0.605	0.000	0.000	0.000	0.000
281	A	296	ILE	0	0.041	0.030	21.831	-0.772	-0.772	0.000	0.000	0.000	0.000
282	A	297	ALA	0	0.048	0.035	21.838	-0.258	-0.258	0.000	0.000	0.000	0.000
283	A	298	GLN	0	-0.024	0.001	17.496	-1.279	-1.279	0.000	0.000	0.000	0.000
284	A	299	ASP	-1	-0.823	-0.916	13.278	-20.451	-20.451	0.000	0.000	0.000	0.000
285	A	300	THR	0	-0.021	-0.026	15.169	-0.508	-0.508	0.000	0.000	0.000	0.000
286	A	301	VAL	0	-0.013	0.007	17.582	0.309	0.309	0.000	0.000	0.000	0.000
287	A	302	ARG	1	0.781	0.882	12.643	19.214	19.214	0.000	0.000	0.000	0.000
288	A	303	ARG	1	0.900	0.956	15.107	15.166	15.166	0.000	0.000	0.000	0.000
289	A	304	ILE	0	0.006	0.003	14.882	-1.394	-1.394	0.000	0.000	0.000	0.000
290	A	305	ALA	0	-0.005	0.018	15.737	0.924	0.924	0.000	0.000	0.000	0.000
291	A	306	ALA	0	-0.027	-0.026	17.483	-0.035	-0.035	0.000	0.000	0.000	0.000
292	A	307	GLU	-1	-0.919	-0.971	20.325	-11.656	-11.656	0.000	0.000	0.000	0.000
293	A	308	ASP	-1	-0.813	-0.888	17.921	-16.588	-16.588	0.000	0.000	0.000	0.000
294	A	309	ILE	0	-0.043	-0.032	17.178	0.803	0.803	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.948	-0.964	16.643	-16.012	-16.012	0.000	0.000	0.000	0.000
296	A	311	ILE	0	-0.001	-0.010	15.579	0.851	0.851	0.000	0.000	0.000	0.000
297	A	312	GLY	0	0.026	0.006	16.073	-0.927	-0.927	0.000	0.000	0.000	0.000
298	A	313	GLY	0	-0.042	-0.010	16.087	-0.496	-0.496	0.000	0.000	0.000	0.000
299	A	314	VAL	0	-0.058	-0.026	11.303	-0.882	-0.882	0.000	0.000	0.000	0.000
300	A	315	VAL	0	0.015	0.000	13.600	1.054	1.054	0.000	0.000	0.000	0.000
301	A	316	ILE	0	-0.024	0.001	12.361	-1.696	-1.696	0.000	0.000	0.000	0.000
302	A	317	LYS	1	0.830	0.883	13.025	18.236	18.236	0.000	0.000	0.000	0.000
303	A	318	ALA	0	0.020	0.007	14.956	-0.305	-0.305	0.000	0.000	0.000	0.000
304	A	319	GLY	0	-0.005	-0.003	16.475	-0.284	-0.284	0.000	0.000	0.000	0.000
305	A	320	GLU	-1	-0.786	-0.862	10.253	-26.713	-26.713	0.000	0.000	0.000	0.000
306	A	321	GLY	0	0.047	0.027	11.765	1.103	1.103	0.000	0.000	0.000	0.000
307	A	322	ILE	0	-0.043	-0.028	10.736	-2.086	-2.086	0.000	0.000	0.000	0.000
308	A	323	VAL	0	0.006	-0.009	9.519	1.165	1.165	0.000	0.000	0.000	0.000
309	A	324	PHE	0	0.019	0.000	11.994	-0.825	-0.825	0.000	0.000	0.000	0.000
310	A	325	PRO	0	0.026	0.011	12.145	0.753	0.753	0.000	0.000	0.000	0.000
311	A	326	LEU	0	0.021	0.028	14.905	0.269	0.269	0.000	0.000	0.000	0.000
312	A	327	ASN	0	-0.017	-0.024	16.571	-0.082	-0.082	0.000	0.000	0.000	0.000
313	A	328	ALA	0	-0.011	0.004	15.199	0.119	0.119	0.000	0.000	0.000	0.000
314	A	329	ALA	0	0.041	0.026	17.324	0.619	0.619	0.000	0.000	0.000	0.000
315	A	330	ASN	0	-0.023	-0.028	19.653	0.750	0.750	0.000	0.000	0.000	0.000
316	A	331	TRP	0	-0.050	-0.023	20.118	0.360	0.360	0.000	0.000	0.000	0.000
317	A	332	ASP	-1	-0.775	-0.879	20.057	-15.179	-15.179	0.000	0.000	0.000	0.000
318	A	333	PRO	0	-0.004	0.005	19.870	0.708	0.708	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.865	-0.917	20.894	-13.887	-13.887	0.000	0.000	0.000	0.000
320	A	335	LEU	0	-0.104	-0.043	23.683	0.624	0.624	0.000	0.000	0.000	0.000
321	A	336	TYR	0	-0.063	-0.055	24.315	0.588	0.588	0.000	0.000	0.000	0.000
322	A	337	PRO	0	0.043	0.022	25.756	-0.269	-0.269	0.000	0.000	0.000	0.000
323	A	338	GLU	-1	-0.958	-0.979	26.972	-9.452	-9.452	0.000	0.000	0.000	0.000
324	A	339	ALA	0	0.018	0.018	27.307	0.093	0.093	0.000	0.000	0.000	0.000
325	A	340	PRO	0	0.007	0.017	23.514	0.209	0.209	0.000	0.000	0.000	0.000
326	A	341	ASP	-1	-0.803	-0.909	23.277	-12.582	-12.582	0.000	0.000	0.000	0.000
327	A	342	ARG	1	0.856	0.928	25.164	11.520	11.520	0.000	0.000	0.000	0.000
328	A	343	LEU	0	0.026	0.026	28.932	-0.178	-0.178	0.000	0.000	0.000	0.000
329	A	344	ASP	-1	-0.801	-0.913	31.377	-8.690	-8.690	0.000	0.000	0.000	0.000
330	A	345	ILE	0	-0.031	-0.008	33.771	-0.120	-0.120	0.000	0.000	0.000	0.000
331	A	346	HIS	1	0.744	0.845	36.098	8.045	8.045	0.000	0.000	0.000	0.000
332	A	347	ARG	1	0.829	0.914	29.422	10.543	10.543	0.000	0.000	0.000	0.000
333	A	348	ALA	0	-0.009	-0.008	34.045	-0.106	-0.106	0.000	0.000	0.000	0.000
334	A	349	ASN	0	-0.015	-0.015	29.408	0.177	0.177	0.000	0.000	0.000	0.000
335	A	350	ALA	0	0.046	0.026	30.084	-0.290	-0.290	0.000	0.000	0.000	0.000
336	A	351	ARG	1	0.871	0.927	29.703	8.564	8.564	0.000	0.000	0.000	0.000
337	A	352	ARG	1	0.855	0.943	28.496	10.412	10.412	0.000	0.000	0.000	0.000
338	A	353	HIS	0	0.024	0.029	25.843	-0.735	-0.735	0.000	0.000	0.000	0.000
339	A	354	LEU	0	-0.013	-0.021	21.021	0.278	0.278	0.000	0.000	0.000	0.000
340	A	355	ALA	0	-0.001	0.008	23.295	-0.397	-0.397	0.000	0.000	0.000	0.000
341	A	356	PHE	0	0.020	0.006	24.779	0.018	0.018	0.000	0.000	0.000	0.000
342	A	357	GLY	0	0.061	0.038	22.711	0.123	0.123	0.000	0.000	0.000	0.000
343	A	358	TYR	0	-0.002	-0.013	23.368	0.568	0.568	0.000	0.000	0.000	0.000
344	A	359	GLY	0	0.050	0.038	24.587	-0.222	-0.222	0.000	0.000	0.000	0.000
345	A	360	VAL	0	0.012	0.000	26.502	0.211	0.211	0.000	0.000	0.000	0.000
346	A	361	HIS	0	0.024	0.008	24.550	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	362	GLN	0	-0.097	-0.027	26.444	0.210	0.210	0.000	0.000	0.000	0.000
348	A	363	CYS	0	0.003	0.004	27.370	0.491	0.491	0.000	0.000	0.000	0.000
349	A	364	LEU	0	0.022	0.019	28.870	0.180	0.180	0.000	0.000	0.000	0.000
350	A	365	GLY	0	0.076	0.026	31.748	0.275	0.275	0.000	0.000	0.000	0.000
351	A	366	ALA	0	-0.019	-0.012	30.596	0.075	0.075	0.000	0.000	0.000	0.000
352	A	367	THR	0	-0.038	-0.029	32.226	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	368	LEU	0	0.042	0.024	35.798	0.120	0.120	0.000	0.000	0.000	0.000
354	A	369	ALA	0	0.090	0.046	32.592	0.129	0.129	0.000	0.000	0.000	0.000
355	A	370	ARG	1	0.769	0.857	31.082	9.497	9.497	0.000	0.000	0.000	0.000
356	A	371	VAL	0	-0.026	-0.010	35.667	0.111	0.111	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.809	-0.932	36.796	-8.178	-8.178	0.000	0.000	0.000	0.000
358	A	373	LEU	0	-0.003	0.003	32.339	0.120	0.120	0.000	0.000	0.000	0.000
359	A	374	GLN	0	0.033	0.016	36.985	0.281	0.281	0.000	0.000	0.000	0.000
360	A	375	ILE	0	-0.004	0.027	39.813	0.153	0.153	0.000	0.000	0.000	0.000
361	A	376	VAL	0	0.039	0.025	38.557	0.147	0.147	0.000	0.000	0.000	0.000
362	A	377	TYR	0	-0.020	-0.036	33.031	0.060	0.060	0.000	0.000	0.000	0.000
363	A	378	SER	0	-0.003	-0.022	39.928	0.185	0.185	0.000	0.000	0.000	0.000
364	A	379	THR	0	-0.026	-0.024	43.277	0.244	0.244	0.000	0.000	0.000	0.000
365	A	380	LEU	0	0.022	0.021	39.815	0.151	0.151	0.000	0.000	0.000	0.000
366	A	381	LEU	0	0.005	-0.002	40.416	0.112	0.112	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.901	0.954	44.419	6.733	6.733	0.000	0.000	0.000	0.000
368	A	383	ARG	1	0.736	0.841	47.431	6.432	6.432	0.000	0.000	0.000	0.000
369	A	384	ILE	0	-0.011	0.009	44.947	0.126	0.126	0.000	0.000	0.000	0.000
370	A	385	PRO	0	0.020	0.018	46.186	-0.139	-0.139	0.000	0.000	0.000	0.000
371	A	386	THR	0	-0.064	-0.062	47.309	-0.049	-0.049	0.000	0.000	0.000	0.000
372	A	387	LEU	0	-0.028	-0.003	40.718	-0.042	-0.042	0.000	0.000	0.000	0.000
373	A	388	ALA	0	0.003	-0.003	42.015	-0.084	-0.084	0.000	0.000	0.000	0.000
374	A	389	LEU	0	0.004	0.004	35.256	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	390	ALA	0	-0.063	-0.045	39.570	0.161	0.161	0.000	0.000	0.000	0.000
376	A	391	GLY	0	0.023	0.021	38.421	0.163	0.163	0.000	0.000	0.000	0.000
377	A	392	THR	0	-0.073	-0.056	35.311	0.083	0.083	0.000	0.000	0.000	0.000
378	A	393	LEU	0	0.027	0.008	29.429	-0.170	-0.170	0.000	0.000	0.000	0.000
379	A	394	ASP	-1	-0.923	-0.962	30.482	-9.855	-9.855	0.000	0.000	0.000	0.000
380	A	395	GLU	-1	-0.916	-0.943	31.365	-8.720	-8.720	0.000	0.000	0.000	0.000
381	A	396	ILE	0	-0.040	-0.006	30.757	0.052	0.052	0.000	0.000	0.000	0.000
382	A	397	PRO	0	-0.027	-0.002	29.061	-0.494	-0.494	0.000	0.000	0.000	0.000
383	A	398	PHE	0	0.027	-0.005	24.695	-0.033	-0.033	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.790	0.891	23.965	10.956	10.956	0.000	0.000	0.000	0.000
385	A	400	HIS	0	-0.044	-0.032	20.628	-0.683	-0.683	0.000	0.000	0.000	0.000
386	A	401	ASP	-1	-0.916	-0.932	19.171	-14.009	-14.009	0.000	0.000	0.000	0.000
387	A	402	GLN	0	-0.005	-0.003	20.123	-0.184	-0.184	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.058	-0.022	15.624	-0.564	-0.564	0.000	0.000	0.000	0.000
389	A	404	ALA	0	-0.001	-0.006	18.663	-0.257	-0.257	0.000	0.000	0.000	0.000
390	A	405	HIS	0	-0.032	-0.016	21.172	0.162	0.162	0.000	0.000	0.000	0.000
391	A	406	GLY	0	0.042	-0.010	22.782	0.466	0.466	0.000	0.000	0.000	0.000
392	A	407	VAL	0	-0.014	0.004	26.200	-0.325	-0.325	0.000	0.000	0.000	0.000
393	A	408	TYR	0	-0.056	-0.062	24.764	0.250	0.250	0.000	0.000	0.000	0.000
394	A	409	GLU	-1	-0.935	-0.964	30.390	-8.604	-8.604	0.000	0.000	0.000	0.000
395	A	410	LEU	0	-0.031	-0.028	32.948	-0.275	-0.275	0.000	0.000	0.000	0.000
396	A	411	PRO	0	0.032	0.023	35.332	0.259	0.259	0.000	0.000	0.000	0.000
397	A	412	VAL	0	0.008	0.019	38.583	-0.056	-0.056	0.000	0.000	0.000	0.000
398	A	413	THR	0	0.023	-0.012	40.940	0.193	0.193	0.000	0.000	0.000	0.000
399	A	414	TRP	-1	-0.786	-0.855	44.507	-6.613	-6.613	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ALA)