FMO DATABASE

FMODB ID: Y9KM2

Calculation Name: 2FR7-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: 2FR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N8N2

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	397
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6735086.395408
FMO2-HF: Nuclear repulsion	6584959.616333
FMO2-HF: Total energy	-150126.779075
FMO2-MP2: Total energy	-150569.366382

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:HIS)

Summations of interaction energy for fragment #1(A:16:HIS)

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.
-161.05	-156.31	15.412	-9.836	-10.316	-0.116

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.868

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	ALA	0	-0.007	0.010	3.792	5.315	6.875	-0.005	-0.685	-0.869	-0.001
4	A	19	GLY	0	0.004	0.000	5.195	3.097	3.199	-0.001	-0.005	-0.096	0.000
36	A	51	TYR	0	-0.029	-0.020	2.703	-9.516	-7.516	2.341	-1.459	-2.881	-0.017
41	A	56	ASN	0	-0.026	-0.006	4.731	-2.304	-2.147	-0.001	-0.006	-0.150	0.000
42	A	57	VAL	0	-0.013	0.013	4.683	-4.502	-4.369	-0.001	-0.008	-0.124	0.000
43	A	58	TYR	0	0.038	0.000	3.302	-6.165	-5.495	0.020	-0.185	-0.506	-0.001
74	A	89	LYS	1	0.817	0.901	4.639	34.935	34.985	-0.001	0.000	-0.049	0.000
305	A	320	GLU	-1	-0.853	-0.901	1.750	-102.903	-102.835	13.060	-7.488	-5.641	-0.097
5	A	20	VAL	0	-0.006	0.013	6.768	3.216	3.216	0.000	0.000	0.000	0.000
6	A	21	PRO	0	0.006	-0.001	9.182	-1.915	-1.915	0.000	0.000	0.000	0.000
7	A	22	HIS	1	0.767	0.861	4.989	43.495	43.495	0.000	0.000	0.000	0.000
8	A	23	LEU	0	0.026	0.010	10.043	2.632	2.632	0.000	0.000	0.000	0.000
9	A	24	GLY	0	0.008	0.000	11.386	-1.209	-1.209	0.000	0.000	0.000	0.000
10	A	25	ILE	0	0.023	0.022	13.620	0.877	0.877	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.828	-0.919	13.966	-19.275	-19.275	0.000	0.000	0.000	0.000
12	A	27	PRO	0	-0.034	-0.013	13.371	0.962	0.962	0.000	0.000	0.000	0.000
13	A	28	PHE	0	-0.034	-0.035	13.356	0.474	0.474	0.000	0.000	0.000	0.000
14	A	29	ALA	0	0.012	0.025	18.255	0.592	0.592	0.000	0.000	0.000	0.000
15	A	30	LEU	0	0.022	-0.009	20.702	0.188	0.188	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.899	-0.941	23.325	-11.876	-11.876	0.000	0.000	0.000	0.000
17	A	32	TYR	0	0.021	0.031	19.619	0.179	0.179	0.000	0.000	0.000	0.000
18	A	33	PHE	0	-0.032	-0.026	20.323	0.294	0.294	0.000	0.000	0.000	0.000
19	A	34	ALA	0	-0.075	-0.035	24.399	0.474	0.474	0.000	0.000	0.000	0.000
20	A	35	ASP	-1	-0.942	-0.972	26.011	-10.732	-10.732	0.000	0.000	0.000	0.000
21	A	36	PRO	0	0.014	0.019	22.971	-0.337	-0.337	0.000	0.000	0.000	0.000
22	A	37	TYR	0	-0.052	-0.062	22.571	-0.607	-0.607	0.000	0.000	0.000	0.000
23	A	38	PRO	0	0.082	0.045	23.968	-0.358	-0.358	0.000	0.000	0.000	0.000
24	A	39	GLU	-1	-0.831	-0.920	19.055	-15.990	-15.990	0.000	0.000	0.000	0.000
25	A	40	GLN	0	-0.051	-0.054	19.082	-0.541	-0.541	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.933	-0.961	20.141	-12.587	-12.587	0.000	0.000	0.000	0.000
27	A	42	THR	0	-0.032	-0.029	17.865	-0.352	-0.352	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.047	-0.032	14.031	-0.920	-0.920	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.861	0.959	16.449	12.615	12.615	0.000	0.000	0.000	0.000
30	A	45	GLU	-1	-0.807	-0.880	19.188	-14.071	-14.071	0.000	0.000	0.000	0.000
31	A	46	ALA	0	-0.029	-0.002	15.289	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	47	GLY	0	-0.005	-0.018	15.013	-0.708	-0.708	0.000	0.000	0.000	0.000
33	A	48	PRO	0	-0.045	0.000	15.026	0.425	0.425	0.000	0.000	0.000	0.000
34	A	49	VAL	0	-0.007	-0.012	9.588	-0.139	-0.139	0.000	0.000	0.000	0.000
35	A	50	VAL	0	0.005	0.011	10.231	-0.262	-0.262	0.000	0.000	0.000	0.000
37	A	52	LEU	0	0.026	0.012	7.130	2.864	2.864	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.782	-0.889	6.584	-39.012	-39.012	0.000	0.000	0.000	0.000
39	A	54	LYS	1	0.841	0.922	7.997	19.517	19.517	0.000	0.000	0.000	0.000
40	A	55	TRP	0	-0.039	-0.041	9.299	1.187	1.187	0.000	0.000	0.000	0.000
44	A	59	GLY	0	-0.015	0.004	7.065	2.720	2.720	0.000	0.000	0.000	0.000
45	A	60	VAL	0	0.004	-0.007	10.829	-0.484	-0.484	0.000	0.000	0.000	0.000
46	A	61	ALA	0	0.067	0.019	14.059	0.838	0.838	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.886	0.968	17.360	17.417	17.417	0.000	0.000	0.000	0.000
48	A	63	TYR	0	-0.048	-0.060	19.684	-0.313	-0.313	0.000	0.000	0.000	0.000
49	A	64	ALA	0	-0.017	0.001	21.178	0.057	0.057	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.831	-0.937	15.977	-16.719	-16.719	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.009	0.003	17.625	-0.405	-0.405	0.000	0.000	0.000	0.000
52	A	67	TYR	0	0.011	0.002	18.859	0.297	0.297	0.000	0.000	0.000	0.000
53	A	68	ALA	0	-0.009	0.002	18.876	0.314	0.314	0.000	0.000	0.000	0.000
54	A	69	VAL	0	0.036	0.007	14.481	0.162	0.162	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.084	-0.040	17.304	0.208	0.208	0.000	0.000	0.000	0.000
56	A	71	ASN	0	-0.091	-0.067	20.204	1.008	1.008	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.883	-0.909	17.775	-15.351	-15.351	0.000	0.000	0.000	0.000
58	A	73	PRO	0	0.001	-0.017	17.619	-0.847	-0.847	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.039	-0.016	18.052	-0.355	-0.355	0.000	0.000	0.000	0.000
60	A	75	THR	0	-0.017	0.016	13.794	-0.407	-0.407	0.000	0.000	0.000	0.000
61	A	76	PHE	0	0.044	0.009	11.272	-1.865	-1.865	0.000	0.000	0.000	0.000
62	A	77	CYS	0	-0.032	0.009	14.027	0.718	0.718	0.000	0.000	0.000	0.000
63	A	78	SER	0	0.011	-0.028	15.004	-0.975	-0.975	0.000	0.000	0.000	0.000
64	A	79	SER	0	-0.075	-0.057	17.395	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	80	ARG	1	0.723	0.844	9.195	23.560	23.560	0.000	0.000	0.000	0.000
66	A	81	GLY	0	0.059	0.038	14.249	-0.747	-0.747	0.000	0.000	0.000	0.000
67	A	82	VAL	0	-0.031	-0.025	15.073	-1.057	-1.057	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.028	0.009	16.207	0.068	0.068	0.000	0.000	0.000	0.000
69	A	84	LEU	0	0.007	0.014	10.485	-0.735	-0.735	0.000	0.000	0.000	0.000
70	A	85	SER	0	0.013	0.005	11.529	-1.335	-1.335	0.000	0.000	0.000	0.000
71	A	86	ASP	-1	-0.710	-0.854	9.182	-23.397	-23.397	0.000	0.000	0.000	0.000
72	A	87	PHE	0	-0.038	-0.025	11.572	0.323	0.323	0.000	0.000	0.000	0.000
73	A	88	LYS	1	0.895	0.956	11.567	20.504	20.504	0.000	0.000	0.000	0.000
75	A	90	GLU	-1	-0.880	-0.913	11.209	-17.955	-17.955	0.000	0.000	0.000	0.000
76	A	91	LYS	0	-0.015	-0.022	13.779	0.480	0.480	0.000	0.000	0.000	0.000
77	A	92	PRO	0	-0.041	-0.030	17.602	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	93	TRP	0	-0.012	-0.001	17.552	0.983	0.983	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.767	0.864	19.525	14.447	14.447	0.000	0.000	0.000	0.000
80	A	95	PRO	0	0.010	0.005	21.935	-0.367	-0.367	0.000	0.000	0.000	0.000
81	A	96	PRO	0	0.030	0.009	20.117	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	97	SER	0	0.003	0.003	22.306	0.679	0.679	0.000	0.000	0.000	0.000
83	A	98	LEU	0	0.032	0.016	24.109	-0.327	-0.327	0.000	0.000	0.000	0.000
84	A	99	ILE	0	-0.020	0.009	26.183	0.220	0.220	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.009	0.003	21.947	-0.144	-0.144	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.739	-0.840	19.424	-14.907	-14.907	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.037	0.023	21.061	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	103	ASP	-1	-0.716	-0.837	18.682	-15.538	-15.538	0.000	0.000	0.000	0.000
89	A	104	PRO	0	-0.009	0.001	22.036	0.496	0.496	0.000	0.000	0.000	0.000
90	A	105	PRO	0	0.021	0.006	23.826	-0.354	-0.354	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.000	-0.007	24.720	0.361	0.361	0.000	0.000	0.000	0.000
92	A	107	HIS	0	-0.011	-0.018	24.513	0.505	0.505	0.000	0.000	0.000	0.000
93	A	108	THR	0	0.012	-0.008	26.539	0.132	0.132	0.000	0.000	0.000	0.000
94	A	109	ARG	1	0.806	0.895	29.452	9.534	9.534	0.000	0.000	0.000	0.000
95	A	110	THR	0	0.024	-0.003	28.378	0.257	0.257	0.000	0.000	0.000	0.000
96	A	111	ARG	1	0.848	0.909	28.173	10.539	10.539	0.000	0.000	0.000	0.000
97	A	112	ALA	0	-0.008	-0.005	31.093	0.247	0.247	0.000	0.000	0.000	0.000
98	A	113	VAL	0	0.005	0.012	34.464	0.239	0.239	0.000	0.000	0.000	0.000
99	A	114	LEU	0	0.032	0.005	31.163	0.204	0.204	0.000	0.000	0.000	0.000
100	A	115	SER	0	-0.028	-0.023	33.852	0.085	0.085	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.859	0.951	35.747	8.196	8.196	0.000	0.000	0.000	0.000
102	A	117	VAL	0	-0.006	0.015	38.527	0.216	0.216	0.000	0.000	0.000	0.000
103	A	118	LEU	0	-0.026	-0.017	34.943	0.184	0.184	0.000	0.000	0.000	0.000
104	A	119	SER	0	0.024	0.019	38.758	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.039	-0.010	40.008	0.131	0.131	0.000	0.000	0.000	0.000
106	A	121	ALA	0	-0.008	0.002	42.690	0.134	0.134	0.000	0.000	0.000	0.000
107	A	122	THR	0	-0.003	0.003	42.934	0.247	0.247	0.000	0.000	0.000	0.000
108	A	123	MET	0	0.020	0.022	39.580	0.118	0.118	0.000	0.000	0.000	0.000
109	A	124	LYS	1	0.912	0.951	44.221	6.232	6.232	0.000	0.000	0.000	0.000
110	A	125	ARG	1	0.909	0.958	45.957	6.741	6.741	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.005	0.012	43.570	0.097	0.097	0.000	0.000	0.000	0.000
112	A	127	ARG	1	0.859	0.918	45.096	6.822	6.822	0.000	0.000	0.000	0.000
113	A	128	ASP	-1	-0.865	-0.930	48.210	-6.032	-6.032	0.000	0.000	0.000	0.000
114	A	129	GLY	0	-0.002	0.006	50.708	0.065	0.065	0.000	0.000	0.000	0.000
115	A	130	PHE	0	0.036	0.001	42.219	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	131	ALA	0	0.027	0.014	47.868	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	132	ALA	0	0.010	0.009	49.927	0.035	0.035	0.000	0.000	0.000	0.000
118	A	133	ALA	0	0.010	0.007	48.754	0.056	0.056	0.000	0.000	0.000	0.000
119	A	134	ALA	0	0.010	0.002	47.167	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.809	-0.897	48.871	-6.037	-6.037	0.000	0.000	0.000	0.000
121	A	136	ALA	0	0.027	0.012	52.299	0.055	0.055	0.000	0.000	0.000	0.000
122	A	137	LYS	1	0.843	0.918	47.195	6.521	6.521	0.000	0.000	0.000	0.000
123	A	138	ILE	0	0.008	-0.010	47.153	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	139	ASP	-1	-0.825	-0.889	51.071	-5.641	-5.641	0.000	0.000	0.000	0.000
125	A	140	GLU	-1	-0.847	-0.895	51.374	-6.162	-6.162	0.000	0.000	0.000	0.000
126	A	141	LEU	0	-0.063	-0.042	47.335	0.026	0.026	0.000	0.000	0.000	0.000
127	A	142	LEU	0	0.015	0.006	51.914	0.036	0.036	0.000	0.000	0.000	0.000
128	A	143	ALA	0	-0.041	-0.013	54.479	0.090	0.090	0.000	0.000	0.000	0.000
129	A	144	ARG	1	0.750	0.862	49.053	6.355	6.355	0.000	0.000	0.000	0.000
130	A	145	GLY	0	0.002	0.017	55.594	0.041	0.041	0.000	0.000	0.000	0.000
131	A	146	GLY	0	0.032	0.004	52.282	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	147	ASN	0	-0.075	-0.030	50.124	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	148	ILE	0	0.011	0.017	45.839	0.048	0.048	0.000	0.000	0.000	0.000
134	A	149	ASP	-1	-0.749	-0.856	41.577	-7.705	-7.705	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.026	-0.003	41.066	0.005	0.005	0.000	0.000	0.000	0.000
136	A	151	ILE	0	-0.044	-0.018	36.911	-0.125	-0.125	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.035	0.019	40.009	0.049	0.049	0.000	0.000	0.000	0.000
138	A	153	ASP	-1	-0.807	-0.887	42.312	-6.596	-6.596	0.000	0.000	0.000	0.000
139	A	154	LEU	0	-0.020	-0.017	43.174	0.134	0.134	0.000	0.000	0.000	0.000
140	A	155	ALA	0	-0.021	-0.009	38.172	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.819	-0.910	37.343	-8.391	-8.391	0.000	0.000	0.000	0.000
142	A	157	ALA	0	0.000	-0.010	40.188	0.029	0.029	0.000	0.000	0.000	0.000
143	A	158	TYR	0	-0.014	-0.008	42.286	0.069	0.069	0.000	0.000	0.000	0.000
144	A	159	PRO	0	0.035	0.038	38.724	0.092	0.092	0.000	0.000	0.000	0.000
145	A	160	LEU	0	-0.036	-0.031	39.369	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	161	SER	0	-0.028	-0.020	42.321	0.167	0.167	0.000	0.000	0.000	0.000
147	A	162	VAL	0	0.059	0.017	42.759	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	163	PHE	0	-0.001	0.011	35.813	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	164	PRO	0	-0.009	-0.016	40.727	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.790	-0.858	42.393	-6.530	-6.530	0.000	0.000	0.000	0.000
151	A	166	ALA	0	-0.050	-0.020	42.479	0.066	0.066	0.000	0.000	0.000	0.000
152	A	167	MET	0	-0.049	-0.013	37.512	-0.075	-0.075	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.003	0.014	41.791	0.004	0.004	0.000	0.000	0.000	0.000
154	A	169	LEU	0	0.027	0.008	40.219	0.046	0.046	0.000	0.000	0.000	0.000
155	A	170	LYS	1	0.884	0.944	44.584	6.759	6.759	0.000	0.000	0.000	0.000
156	A	171	GLN	0	0.005	-0.013	46.561	-0.153	-0.153	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.908	-0.945	48.019	-6.068	-6.068	0.000	0.000	0.000	0.000
158	A	173	GLY	0	-0.011	0.006	46.261	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.789	0.875	42.971	6.652	6.652	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.841	-0.928	41.781	-7.073	-7.073	0.000	0.000	0.000	0.000
161	A	176	ASN	0	-0.030	-0.027	39.706	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	177	LEU	0	0.018	0.012	37.752	-0.258	-0.258	0.000	0.000	0.000	0.000
163	A	178	LEU	0	0.072	0.027	35.259	-0.271	-0.271	0.000	0.000	0.000	0.000
164	A	179	PRO	0	-0.092	-0.041	34.177	-0.303	-0.303	0.000	0.000	0.000	0.000
165	A	180	TYR	0	0.018	0.008	31.438	-0.258	-0.258	0.000	0.000	0.000	0.000
166	A	181	ALA	0	0.025	0.014	31.654	-0.332	-0.332	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.050	0.038	29.850	-0.351	-0.351	0.000	0.000	0.000	0.000
168	A	183	LEU	0	-0.041	-0.007	26.011	-0.439	-0.439	0.000	0.000	0.000	0.000
169	A	184	VAL	0	-0.030	-0.013	25.739	-0.550	-0.550	0.000	0.000	0.000	0.000
170	A	185	PHE	0	0.037	0.011	23.757	-0.477	-0.477	0.000	0.000	0.000	0.000
171	A	186	ASN	0	0.058	0.033	22.352	-1.023	-1.023	0.000	0.000	0.000	0.000
172	A	187	ALA	0	-0.028	-0.014	21.559	-0.675	-0.675	0.000	0.000	0.000	0.000
173	A	188	PHE	0	-0.051	-0.022	18.583	-0.533	-0.533	0.000	0.000	0.000	0.000
174	A	189	GLY	0	0.044	0.026	17.025	-1.120	-1.120	0.000	0.000	0.000	0.000
175	A	190	PRO	0	0.010	0.015	15.378	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	191	PRO	0	-0.051	-0.023	16.944	0.834	0.834	0.000	0.000	0.000	0.000
177	A	192	ASN	0	0.038	0.004	19.801	0.621	0.621	0.000	0.000	0.000	0.000
178	A	193	GLU	-1	-0.836	-0.925	21.455	-11.195	-11.195	0.000	0.000	0.000	0.000
179	A	194	LEU	0	-0.014	0.014	23.086	0.490	0.490	0.000	0.000	0.000	0.000
180	A	195	ARG	1	0.921	0.964	18.966	14.848	14.848	0.000	0.000	0.000	0.000
181	A	196	GLN	0	-0.047	-0.019	22.935	0.595	0.595	0.000	0.000	0.000	0.000
182	A	197	SER	0	0.069	0.015	26.554	0.442	0.442	0.000	0.000	0.000	0.000
183	A	198	ALA	0	-0.039	-0.017	26.763	0.375	0.375	0.000	0.000	0.000	0.000
184	A	199	ILE	0	-0.026	-0.016	24.564	0.205	0.205	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.947	-0.971	29.034	-9.470	-9.470	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.904	0.964	31.987	9.294	9.294	0.000	0.000	0.000	0.000
187	A	202	SER	0	-0.019	-0.017	31.120	0.302	0.302	0.000	0.000	0.000	0.000
188	A	203	ALA	0	-0.007	-0.012	32.150	0.218	0.218	0.000	0.000	0.000	0.000
189	A	204	PRO	0	-0.039	-0.023	33.689	0.149	0.149	0.000	0.000	0.000	0.000
190	A	205	HIS	0	0.032	0.015	36.408	0.351	0.351	0.000	0.000	0.000	0.000
191	A	206	GLN	0	-0.002	0.011	30.872	0.163	0.163	0.000	0.000	0.000	0.000
192	A	207	ALA	0	0.030	0.007	34.990	0.027	0.027	0.000	0.000	0.000	0.000
193	A	208	TYR	0	0.011	0.020	37.674	0.177	0.177	0.000	0.000	0.000	0.000
194	A	209	VAL	0	0.041	0.008	35.913	0.123	0.123	0.000	0.000	0.000	0.000
195	A	210	ALA	0	-0.046	-0.020	35.297	0.013	0.013	0.000	0.000	0.000	0.000
196	A	211	GLU	-1	-0.845	-0.912	37.099	-7.002	-7.002	0.000	0.000	0.000	0.000
197	A	212	GLN	0	-0.023	-0.020	40.856	0.227	0.227	0.000	0.000	0.000	0.000
198	A	213	CYS	0	-0.051	-0.004	37.434	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	214	GLN	0	0.001	-0.001	37.886	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	215	ARG	1	0.809	0.862	41.633	6.930	6.930	0.000	0.000	0.000	0.000
201	A	216	PRO	0	-0.026	-0.029	44.220	0.080	0.080	0.000	0.000	0.000	0.000
202	A	217	ASN	0	-0.057	-0.033	43.872	0.264	0.264	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.074	-0.007	41.538	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	219	ALA	0	0.004	0.005	45.655	0.136	0.136	0.000	0.000	0.000	0.000
205	A	220	PRO	0	0.011	-0.021	47.176	-0.125	-0.125	0.000	0.000	0.000	0.000
206	A	221	GLY	0	-0.019	-0.005	47.893	0.058	0.058	0.000	0.000	0.000	0.000
207	A	222	GLY	0	0.039	0.032	45.143	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	223	PHE	0	0.001	-0.039	39.557	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	224	GLY	0	0.047	0.012	40.016	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.011	0.006	41.051	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	226	CYS	0	-0.096	-0.050	42.298	0.083	0.083	0.000	0.000	0.000	0.000
212	A	227	ILE	0	-0.005	-0.008	36.353	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	228	HIS	0	0.018	-0.017	39.782	0.021	0.021	0.000	0.000	0.000	0.000
214	A	229	ALA	0	-0.014	0.017	41.525	0.072	0.072	0.000	0.000	0.000	0.000
215	A	230	PHE	0	-0.031	-0.037	39.023	0.051	0.051	0.000	0.000	0.000	0.000
216	A	231	SER	0	-0.018	-0.022	38.988	-0.073	-0.073	0.000	0.000	0.000	0.000
217	A	232	ASP	-1	-0.828	-0.865	40.860	-6.677	-6.677	0.000	0.000	0.000	0.000
218	A	233	THR	0	-0.066	-0.037	42.535	0.061	0.061	0.000	0.000	0.000	0.000
219	A	234	GLY	0	0.016	0.021	39.947	0.029	0.029	0.000	0.000	0.000	0.000
220	A	235	GLU	-1	-0.921	-0.951	36.426	-8.512	-8.512	0.000	0.000	0.000	0.000
221	A	236	ILE	0	-0.068	-0.038	34.080	-0.377	-0.377	0.000	0.000	0.000	0.000
222	A	237	THR	0	0.050	0.018	34.448	0.233	0.233	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.006	-0.004	37.097	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.849	-0.935	34.750	-8.019	-8.019	0.000	0.000	0.000	0.000
225	A	240	GLU	-1	-0.761	-0.855	31.449	-9.374	-9.374	0.000	0.000	0.000	0.000
226	A	241	ALA	0	0.029	0.036	33.882	-0.166	-0.166	0.000	0.000	0.000	0.000
227	A	242	PRO	0	0.010	0.013	36.053	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	243	LEU	0	-0.028	-0.021	30.012	-0.138	-0.138	0.000	0.000	0.000	0.000
229	A	244	LEU	0	-0.001	0.000	31.436	-0.243	-0.243	0.000	0.000	0.000	0.000
230	A	245	VAL	0	-0.003	0.021	33.485	-0.091	-0.091	0.000	0.000	0.000	0.000
231	A	246	ARG	1	0.997	0.988	31.685	9.079	9.079	0.000	0.000	0.000	0.000
232	A	247	SER	0	-0.088	-0.036	29.641	-0.243	-0.243	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.026	0.012	30.941	-0.221	-0.221	0.000	0.000	0.000	0.000
234	A	249	LEU	0	0.015	0.009	33.517	-0.061	-0.061	0.000	0.000	0.000	0.000
235	A	250	SER	0	-0.038	-0.045	29.333	-0.073	-0.073	0.000	0.000	0.000	0.000
236	A	251	ALA	0	0.000	-0.003	28.598	-0.235	-0.235	0.000	0.000	0.000	0.000
237	A	252	GLY	0	0.015	0.022	29.646	-0.144	-0.144	0.000	0.000	0.000	0.000
238	A	253	LEU	0	0.012	0.017	32.937	0.117	0.117	0.000	0.000	0.000	0.000
239	A	254	ASP	-1	-0.825	-0.923	30.035	-9.858	-9.858	0.000	0.000	0.000	0.000
240	A	255	THR	0	-0.074	-0.048	28.294	0.096	0.096	0.000	0.000	0.000	0.000
241	A	256	THR	0	-0.022	-0.015	31.005	0.031	0.031	0.000	0.000	0.000	0.000
242	A	257	VAL	0	-0.004	0.006	34.414	0.137	0.137	0.000	0.000	0.000	0.000
243	A	258	ASN	0	0.018	-0.005	29.303	0.356	0.356	0.000	0.000	0.000	0.000
244	A	259	GLY	0	0.017	0.008	33.006	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	260	ILE	0	-0.003	-0.006	34.116	0.128	0.128	0.000	0.000	0.000	0.000
246	A	261	ALA	0	-0.003	0.005	35.087	0.146	0.146	0.000	0.000	0.000	0.000
247	A	262	ALA	0	0.007	0.009	32.878	0.110	0.110	0.000	0.000	0.000	0.000
248	A	263	ALA	0	0.021	0.000	34.957	0.077	0.077	0.000	0.000	0.000	0.000
249	A	264	VAL	0	0.010	0.009	37.866	0.144	0.144	0.000	0.000	0.000	0.000
250	A	265	TYR	0	0.007	0.003	33.935	0.018	0.018	0.000	0.000	0.000	0.000
251	A	266	CYS	0	-0.089	-0.041	35.849	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.002	-0.009	38.376	0.134	0.134	0.000	0.000	0.000	0.000
253	A	268	ALA	0	0.015	0.018	41.874	0.147	0.147	0.000	0.000	0.000	0.000
254	A	269	ARG	1	0.905	0.956	34.925	8.645	8.645	0.000	0.000	0.000	0.000
255	A	270	PHE	0	-0.069	-0.035	36.498	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	271	PRO	0	0.085	0.037	42.268	0.024	0.024	0.000	0.000	0.000	0.000
257	A	272	ASP	-1	-0.930	-0.959	45.365	-6.602	-6.602	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.827	-0.931	41.088	-7.415	-7.415	0.000	0.000	0.000	0.000
259	A	274	PHE	0	-0.016	-0.007	44.397	0.008	0.008	0.000	0.000	0.000	0.000
260	A	275	ALA	0	0.024	0.013	46.440	0.122	0.122	0.000	0.000	0.000	0.000
261	A	276	ARG	1	0.896	0.948	44.236	7.263	7.263	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.030	-0.008	44.459	0.066	0.066	0.000	0.000	0.000	0.000
263	A	278	ARG	1	0.852	0.929	47.564	5.943	5.943	0.000	0.000	0.000	0.000
264	A	279	ALA	0	-0.047	-0.011	51.072	0.137	0.137	0.000	0.000	0.000	0.000
265	A	280	ASP	-1	-0.845	-0.904	49.420	-6.342	-6.342	0.000	0.000	0.000	0.000
266	A	281	PRO	0	0.026	0.006	48.639	-0.158	-0.158	0.000	0.000	0.000	0.000
267	A	282	SER	0	-0.114	-0.073	48.034	-0.144	-0.144	0.000	0.000	0.000	0.000
268	A	283	LEU	0	-0.003	-0.002	44.461	-0.181	-0.181	0.000	0.000	0.000	0.000
269	A	284	ALA	0	0.008	0.011	43.238	-0.216	-0.216	0.000	0.000	0.000	0.000
270	A	285	ARG	1	0.847	0.895	40.210	7.442	7.442	0.000	0.000	0.000	0.000
271	A	286	ASN	0	-0.042	-0.034	38.699	-0.405	-0.405	0.000	0.000	0.000	0.000
272	A	287	ALA	0	0.060	0.037	38.584	-0.229	-0.229	0.000	0.000	0.000	0.000
273	A	288	PHE	0	0.027	0.033	35.709	-0.191	-0.191	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.772	-0.855	34.177	-9.377	-9.377	0.000	0.000	0.000	0.000
275	A	290	GLU	-1	-0.688	-0.807	33.792	-9.496	-9.496	0.000	0.000	0.000	0.000
276	A	291	ALA	0	0.004	0.020	33.685	-0.231	-0.231	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.031	-0.008	30.248	-0.339	-0.339	0.000	0.000	0.000	0.000
278	A	293	ARG	1	0.669	0.820	29.431	9.422	9.422	0.000	0.000	0.000	0.000
279	A	294	PHE	0	0.026	0.010	28.843	-0.382	-0.382	0.000	0.000	0.000	0.000
280	A	295	GLU	-1	-0.792	-0.852	29.415	-10.488	-10.488	0.000	0.000	0.000	0.000
281	A	296	SER	0	-0.010	-0.005	25.939	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	297	PRO	0	0.031	0.026	26.849	-0.383	-0.383	0.000	0.000	0.000	0.000
283	A	298	VAL	0	0.001	0.002	22.533	-0.178	-0.178	0.000	0.000	0.000	0.000
284	A	299	GLN	0	-0.007	-0.008	21.682	-0.345	-0.345	0.000	0.000	0.000	0.000
285	A	300	THR	0	0.001	-0.013	17.151	-0.225	-0.225	0.000	0.000	0.000	0.000
286	A	301	PHE	0	-0.002	0.001	17.440	0.755	0.755	0.000	0.000	0.000	0.000
287	A	302	PHE	0	0.008	0.003	10.547	-0.651	-0.651	0.000	0.000	0.000	0.000
288	A	303	ARG	1	0.883	0.956	13.022	17.787	17.787	0.000	0.000	0.000	0.000
289	A	304	THR	0	0.014	0.000	9.193	-1.797	-1.797	0.000	0.000	0.000	0.000
290	A	305	THR	0	-0.024	-0.019	7.566	2.258	2.258	0.000	0.000	0.000	0.000
291	A	306	THR	0	-0.062	-0.055	10.349	-0.736	-0.736	0.000	0.000	0.000	0.000
292	A	307	ARG	1	0.897	0.946	11.453	20.110	20.110	0.000	0.000	0.000	0.000
293	A	308	ASP	-1	-0.822	-0.909	8.912	-31.346	-31.346	0.000	0.000	0.000	0.000
294	A	309	VAL	0	-0.090	-0.058	10.082	3.010	3.010	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.915	-0.950	10.792	-22.198	-22.198	0.000	0.000	0.000	0.000
296	A	311	LEU	0	-0.026	-0.021	12.331	1.502	1.502	0.000	0.000	0.000	0.000
297	A	312	ALA	0	0.007	-0.005	13.446	-0.980	-0.980	0.000	0.000	0.000	0.000
298	A	313	GLY	0	0.005	0.006	14.838	0.117	0.117	0.000	0.000	0.000	0.000
299	A	314	ALA	0	-0.020	0.002	9.603	-0.935	-0.935	0.000	0.000	0.000	0.000
300	A	315	THR	0	0.010	0.011	7.137	1.673	1.673	0.000	0.000	0.000	0.000
301	A	316	ILE	0	-0.046	-0.030	6.194	-5.323	-5.323	0.000	0.000	0.000	0.000
302	A	317	GLY	0	0.073	0.046	5.239	3.945	3.945	0.000	0.000	0.000	0.000
303	A	318	GLU	-1	-0.846	-0.885	6.359	-25.026	-25.026	0.000	0.000	0.000	0.000
304	A	319	GLY	0	-0.020	-0.015	5.699	-3.806	-3.806	0.000	0.000	0.000	0.000
306	A	321	LYS	1	0.784	0.896	5.571	27.059	27.059	0.000	0.000	0.000	0.000
307	A	322	VAL	0	0.014	0.001	7.673	-2.836	-2.836	0.000	0.000	0.000	0.000
308	A	323	LEU	0	-0.022	-0.011	10.170	2.131	2.131	0.000	0.000	0.000	0.000
309	A	324	MET	0	-0.006	0.004	12.624	-0.488	-0.488	0.000	0.000	0.000	0.000
310	A	325	PHE	0	0.027	0.000	13.493	0.646	0.646	0.000	0.000	0.000	0.000
311	A	326	LEU	0	-0.014	-0.002	18.337	0.366	0.366	0.000	0.000	0.000	0.000
312	A	327	GLY	0	0.025	0.012	21.764	0.446	0.446	0.000	0.000	0.000	0.000
313	A	328	SER	0	0.004	-0.003	20.078	0.520	0.520	0.000	0.000	0.000	0.000
314	A	329	ALA	0	0.009	0.000	21.154	0.323	0.323	0.000	0.000	0.000	0.000
315	A	330	ASN	0	-0.014	-0.027	22.796	0.443	0.443	0.000	0.000	0.000	0.000
316	A	331	ARG	1	0.808	0.896	25.223	11.210	11.210	0.000	0.000	0.000	0.000
317	A	332	ASP	-1	-0.706	-0.859	22.890	-13.623	-13.623	0.000	0.000	0.000	0.000
318	A	333	PRO	0	0.009	0.008	25.287	0.308	0.308	0.000	0.000	0.000	0.000
319	A	334	ARG	1	0.732	0.842	22.945	13.939	13.939	0.000	0.000	0.000	0.000
320	A	335	ARG	1	0.810	0.917	26.692	10.616	10.616	0.000	0.000	0.000	0.000
321	A	336	TRP	0	-0.072	-0.038	27.017	0.629	0.629	0.000	0.000	0.000	0.000
322	A	337	ASP	-1	-0.840	-0.911	30.970	-9.340	-9.340	0.000	0.000	0.000	0.000
323	A	338	ASP	-1	-0.815	-0.885	33.873	-8.626	-8.626	0.000	0.000	0.000	0.000
324	A	339	PRO	0	0.036	0.036	29.177	0.160	0.160	0.000	0.000	0.000	0.000
325	A	340	ASP	-1	-0.817	-0.902	29.453	-10.764	-10.764	0.000	0.000	0.000	0.000
326	A	341	ARG	1	0.827	0.904	32.215	8.446	8.446	0.000	0.000	0.000	0.000
327	A	342	TYR	0	-0.030	-0.034	34.974	-0.122	-0.122	0.000	0.000	0.000	0.000
328	A	343	ASP	-1	-0.769	-0.883	36.688	-7.681	-7.681	0.000	0.000	0.000	0.000
329	A	344	ILE	0	-0.044	-0.016	38.643	-0.162	-0.162	0.000	0.000	0.000	0.000
330	A	345	THR	0	-0.070	-0.053	40.817	0.168	0.168	0.000	0.000	0.000	0.000
331	A	346	ARG	1	0.799	0.896	34.007	9.129	9.129	0.000	0.000	0.000	0.000
332	A	347	LYS	1	0.941	0.966	36.634	8.580	8.580	0.000	0.000	0.000	0.000
333	A	348	THR	0	0.007	-0.008	34.099	-0.292	-0.292	0.000	0.000	0.000	0.000
334	A	349	SER	0	-0.073	-0.045	32.804	-0.327	-0.327	0.000	0.000	0.000	0.000
335	A	350	GLY	0	0.045	0.014	30.399	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	351	HIS	0	-0.002	0.020	28.275	-0.768	-0.768	0.000	0.000	0.000	0.000
337	A	352	VAL	0	0.003	-0.005	22.839	0.080	0.080	0.000	0.000	0.000	0.000
338	A	353	GLY	0	0.016	0.023	25.186	-0.367	-0.367	0.000	0.000	0.000	0.000
339	A	354	PHE	0	-0.023	-0.022	27.311	0.114	0.114	0.000	0.000	0.000	0.000
340	A	355	GLY	0	0.008	0.005	24.136	0.008	0.008	0.000	0.000	0.000	0.000
341	A	356	SER	0	-0.002	-0.018	24.026	0.361	0.361	0.000	0.000	0.000	0.000
342	A	357	GLY	0	0.103	0.067	24.056	-0.369	-0.369	0.000	0.000	0.000	0.000
343	A	358	VAL	0	-0.046	-0.034	23.684	0.319	0.319	0.000	0.000	0.000	0.000
344	A	359	HIS	0	0.029	0.010	21.670	0.595	0.595	0.000	0.000	0.000	0.000
345	A	360	MET	0	-0.058	0.013	24.951	0.091	0.091	0.000	0.000	0.000	0.000
346	A	361	CYS	0	0.002	0.007	27.265	0.486	0.486	0.000	0.000	0.000	0.000
347	A	362	VAL	0	0.024	0.012	29.172	0.285	0.285	0.000	0.000	0.000	0.000
348	A	363	GLY	0	0.059	0.025	31.900	0.294	0.294	0.000	0.000	0.000	0.000
349	A	364	GLN	0	-0.001	-0.004	31.253	0.361	0.361	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.051	-0.029	34.074	0.173	0.173	0.000	0.000	0.000	0.000
351	A	366	VAL	0	0.028	0.021	37.156	0.228	0.228	0.000	0.000	0.000	0.000
352	A	367	ALA	0	0.041	0.026	34.998	0.154	0.154	0.000	0.000	0.000	0.000
353	A	368	ARG	1	0.793	0.852	33.438	9.150	9.150	0.000	0.000	0.000	0.000
354	A	369	LEU	0	-0.097	-0.021	38.498	0.175	0.175	0.000	0.000	0.000	0.000
355	A	370	GLU	-1	-0.803	-0.935	39.751	-7.703	-7.703	0.000	0.000	0.000	0.000
356	A	371	GLY	0	0.034	0.011	39.453	0.121	0.121	0.000	0.000	0.000	0.000
357	A	372	GLU	-1	-0.801	-0.866	40.349	-6.965	-6.965	0.000	0.000	0.000	0.000
358	A	373	VAL	0	-0.008	-0.006	43.115	0.168	0.168	0.000	0.000	0.000	0.000
359	A	374	VAL	0	0.022	0.011	42.920	0.160	0.160	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.011	0.000	40.350	0.104	0.104	0.000	0.000	0.000	0.000
361	A	376	ALA	0	0.037	0.013	44.851	0.125	0.125	0.000	0.000	0.000	0.000
362	A	377	ALA	0	-0.024	-0.003	47.973	0.172	0.172	0.000	0.000	0.000	0.000
363	A	378	LEU	0	-0.004	-0.013	44.873	0.120	0.120	0.000	0.000	0.000	0.000
364	A	379	ALA	0	-0.003	0.006	48.349	0.113	0.113	0.000	0.000	0.000	0.000
365	A	380	ARG	1	0.747	0.847	49.913	6.203	6.203	0.000	0.000	0.000	0.000
366	A	381	LYS	1	0.803	0.905	52.500	5.903	5.903	0.000	0.000	0.000	0.000
367	A	382	VAL	0	-0.007	0.010	49.865	0.058	0.058	0.000	0.000	0.000	0.000
368	A	383	ALA	0	0.001	-0.001	52.286	-0.045	-0.045	0.000	0.000	0.000	0.000
369	A	384	ALA	0	-0.062	-0.030	50.526	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	385	ILE	0	0.037	0.012	45.221	0.008	0.008	0.000	0.000	0.000	0.000
371	A	386	GLU	-1	-0.829	-0.904	46.460	-6.392	-6.392	0.000	0.000	0.000	0.000
372	A	387	ILE	0	-0.039	-0.025	41.122	-0.045	-0.045	0.000	0.000	0.000	0.000
373	A	388	ALA	0	-0.015	-0.007	44.558	0.096	0.096	0.000	0.000	0.000	0.000
374	A	389	GLY	0	-0.004	-0.011	44.619	0.133	0.133	0.000	0.000	0.000	0.000
375	A	390	PRO	0	-0.038	-0.028	40.742	-0.139	-0.139	0.000	0.000	0.000	0.000
376	A	391	LEU	0	0.010	0.028	34.308	0.007	0.007	0.000	0.000	0.000	0.000
377	A	392	LYS	1	0.944	0.969	35.439	8.248	8.248	0.000	0.000	0.000	0.000
378	A	393	ARG	1	0.916	0.957	28.880	10.091	10.091	0.000	0.000	0.000	0.000
379	A	394	ARG	1	0.740	0.841	30.330	8.942	8.942	0.000	0.000	0.000	0.000
380	A	395	PHE	0	0.006	-0.008	26.076	-0.245	-0.245	0.000	0.000	0.000	0.000
381	A	396	ASN	0	0.043	-0.002	24.336	-0.245	-0.245	0.000	0.000	0.000	0.000
382	A	397	ASN	0	-0.009	0.003	19.647	-0.277	-0.277	0.000	0.000	0.000	0.000
383	A	398	THR	0	-0.007	-0.011	18.867	-0.556	-0.556	0.000	0.000	0.000	0.000
384	A	399	LEU	0	-0.067	-0.022	21.382	0.088	0.088	0.000	0.000	0.000	0.000
385	A	400	ARG	1	0.834	0.903	25.016	10.850	10.850	0.000	0.000	0.000	0.000
386	A	401	GLY	0	0.060	0.021	27.061	0.206	0.206	0.000	0.000	0.000	0.000
387	A	402	LEU	0	-0.094	-0.043	30.687	-0.109	-0.109	0.000	0.000	0.000	0.000
388	A	403	GLU	-1	-0.867	-0.905	33.852	-8.919	-8.919	0.000	0.000	0.000	0.000
389	A	404	SER	0	-0.039	-0.052	35.640	0.210	0.210	0.000	0.000	0.000	0.000
390	A	405	LEU	0	-0.010	-0.020	38.318	-0.219	-0.219	0.000	0.000	0.000	0.000
391	A	406	PRO	0	0.001	0.034	40.415	0.110	0.110	0.000	0.000	0.000	0.000
392	A	407	ILE	0	-0.013	-0.016	43.165	-0.087	-0.087	0.000	0.000	0.000	0.000
393	A	408	GLN	0	-0.057	-0.036	45.856	0.181	0.181	0.000	0.000	0.000	0.000
394	A	409	LEU	0	-0.025	-0.009	47.055	-0.068	-0.068	0.000	0.000	0.000	0.000
395	A	410	THR	0	0.014	0.006	50.490	0.165	0.165	0.000	0.000	0.000	0.000
396	A	411	PRO	0	-0.005	-0.020	53.641	-0.050	-0.050	0.000	0.000	0.000	0.000
397	A	412	ALA	-1	-0.947	-0.953	55.663	-5.397	-5.397	0.000	0.000	0.000	0.000

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