FMO DATABASE

FMODB ID: 2MZGR

Calculation Name: 6HQW-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: 6HQW

Chain ID: A

ChEMBL ID:

UniProt ID: Q2GBV5

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	405
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7595641.413443
FMO2-HF: Nuclear repulsion	7430779.197237
FMO2-HF: Total energy	-164862.216206
FMO2-MP2: Total energy	-165337.021182

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:39:SER)

Summations of interaction energy for fragment #1(A:39:SER)

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.
-144.013	-138.66	10.03	-6.659	-8.725	-0.032

Interaction energy analysis for fragmet #1(A:39:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.907

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	41	PRO	0	-0.022	-0.002	2.450	3.776	6.090	0.759	-1.067	-2.005	0.000
4	A	42	TRP	0	-0.038	-0.031	2.228	1.122	3.206	0.894	-1.149	-1.828	0.006
5	A	43	ASP	-1	-0.749	-0.831	3.993	-40.531	-40.169	-0.001	-0.032	-0.329	0.000
31	A	69	ASN	0	-0.001	-0.006	4.689	-6.086	-6.032	-0.001	-0.004	-0.049	0.000
33	A	71	VAL	0	-0.005	0.011	2.525	-17.024	-15.417	0.463	-0.759	-1.312	-0.004
34	A	72	PRO	0	-0.081	-0.064	1.702	3.950	1.367	7.885	-2.732	-2.571	-0.026
35	A	73	ASP	-1	-0.913	-0.962	3.329	-64.946	-63.403	0.032	-0.878	-0.698	-0.008
36	A	74	SER	0	0.039	0.012	4.314	-6.820	-6.848	-0.001	-0.038	0.067	0.000
6	A	44	VAL	0	-0.036	-0.010	5.512	4.584	4.584	0.000	0.000	0.000	0.000
7	A	45	SER	0	-0.028	-0.027	8.523	4.547	4.547	0.000	0.000	0.000	0.000
8	A	46	ARG	1	0.877	0.933	9.864	30.178	30.178	0.000	0.000	0.000	0.000
9	A	47	SER	0	0.013	-0.024	12.192	0.355	0.355	0.000	0.000	0.000	0.000
10	A	48	ASP	-1	-0.803	-0.880	14.216	-21.790	-21.790	0.000	0.000	0.000	0.000
11	A	49	ILE	0	-0.019	-0.014	11.051	0.891	0.891	0.000	0.000	0.000	0.000
12	A	50	TYR	0	-0.009	-0.012	12.241	0.986	0.986	0.000	0.000	0.000	0.000
13	A	51	VAL	0	-0.028	-0.008	17.730	0.926	0.926	0.000	0.000	0.000	0.000
14	A	52	GLU	-1	-0.832	-0.905	18.085	-16.663	-16.663	0.000	0.000	0.000	0.000
15	A	53	ASP	-1	-0.887	-0.918	18.945	-13.686	-13.686	0.000	0.000	0.000	0.000
16	A	54	ARG	1	0.803	0.872	13.299	19.954	19.954	0.000	0.000	0.000	0.000
17	A	55	TRP	0	0.001	-0.003	13.006	-1.454	-1.454	0.000	0.000	0.000	0.000
18	A	56	GLN	0	0.016	0.004	12.761	-1.964	-1.964	0.000	0.000	0.000	0.000
19	A	57	PRO	0	0.004	-0.003	13.465	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	58	ILE	0	0.020	0.019	7.684	-0.621	-0.621	0.000	0.000	0.000	0.000
21	A	59	PHE	0	0.046	0.002	9.206	-1.272	-1.272	0.000	0.000	0.000	0.000
22	A	60	ALA	0	-0.018	0.002	11.166	0.269	0.269	0.000	0.000	0.000	0.000
23	A	61	GLU	-1	-0.821	-0.888	8.165	-26.950	-26.950	0.000	0.000	0.000	0.000
24	A	62	MET	0	-0.030	-0.005	6.324	-1.244	-1.244	0.000	0.000	0.000	0.000
25	A	63	ARG	1	0.841	0.923	8.891	17.413	17.413	0.000	0.000	0.000	0.000
26	A	64	ALA	0	-0.018	0.007	12.369	0.840	0.840	0.000	0.000	0.000	0.000
27	A	65	LYS	1	0.810	0.880	8.805	24.527	24.527	0.000	0.000	0.000	0.000
28	A	66	ALA	0	-0.030	-0.011	7.172	-0.316	-0.316	0.000	0.000	0.000	0.000
29	A	67	PRO	0	0.012	0.016	8.531	-1.920	-1.920	0.000	0.000	0.000	0.000
30	A	68	VAL	0	-0.016	0.005	10.097	0.313	0.313	0.000	0.000	0.000	0.000
32	A	70	ARG	1	0.866	0.934	5.718	35.961	35.961	0.000	0.000	0.000	0.000
37	A	75	PRO	0	-0.036	-0.017	7.175	2.412	2.412	0.000	0.000	0.000	0.000
38	A	76	TYR	0	0.077	0.037	9.982	2.777	2.777	0.000	0.000	0.000	0.000
39	A	77	GLY	0	0.013	0.019	9.381	1.360	1.360	0.000	0.000	0.000	0.000
40	A	78	ALA	0	-0.026	0.000	7.053	-3.811	-3.811	0.000	0.000	0.000	0.000
41	A	79	TYR	0	-0.061	-0.066	7.091	4.644	4.644	0.000	0.000	0.000	0.000
42	A	80	TRP	0	-0.019	-0.024	6.923	-6.532	-6.532	0.000	0.000	0.000	0.000
43	A	81	ASN	0	0.001	-0.007	5.369	5.792	5.792	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.002	-0.010	9.089	0.567	0.567	0.000	0.000	0.000	0.000
45	A	83	ALA	0	0.048	0.024	10.656	0.791	0.791	0.000	0.000	0.000	0.000
46	A	84	SER	0	0.028	0.033	12.688	0.695	0.695	0.000	0.000	0.000	0.000
47	A	85	HIS	0	0.009	-0.030	15.790	0.050	0.050	0.000	0.000	0.000	0.000
48	A	86	LYS	1	0.939	0.957	19.407	12.587	12.587	0.000	0.000	0.000	0.000
49	A	87	ALA	0	0.036	0.027	15.646	0.374	0.374	0.000	0.000	0.000	0.000
50	A	88	ILE	0	0.022	0.019	15.831	0.100	0.100	0.000	0.000	0.000	0.000
51	A	89	MET	0	-0.060	-0.029	18.482	0.694	0.694	0.000	0.000	0.000	0.000
52	A	90	HIS	0	0.009	0.017	19.533	0.789	0.789	0.000	0.000	0.000	0.000
53	A	91	VAL	0	0.047	0.035	16.806	0.398	0.398	0.000	0.000	0.000	0.000
54	A	92	GLU	-1	-0.793	-0.902	20.287	-13.222	-13.222	0.000	0.000	0.000	0.000
55	A	93	SER	0	-0.132	-0.069	22.832	0.710	0.710	0.000	0.000	0.000	0.000
56	A	94	LEU	0	-0.020	0.001	22.888	0.532	0.532	0.000	0.000	0.000	0.000
57	A	95	PRO	0	0.013	0.001	23.616	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	96	GLU	-1	-0.852	-0.929	25.115	-11.312	-11.312	0.000	0.000	0.000	0.000
59	A	97	LEU	0	-0.016	0.001	21.603	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	98	PHE	0	-0.002	-0.016	17.006	-0.891	-0.891	0.000	0.000	0.000	0.000
61	A	99	SER	0	0.018	-0.004	20.893	0.272	0.272	0.000	0.000	0.000	0.000
62	A	100	SER	0	-0.023	-0.040	21.069	-0.706	-0.706	0.000	0.000	0.000	0.000
63	A	101	SER	0	-0.009	0.004	23.073	0.067	0.067	0.000	0.000	0.000	0.000
64	A	102	TRP	0	0.056	-0.001	23.547	-0.633	-0.633	0.000	0.000	0.000	0.000
65	A	103	GLN	0	-0.063	-0.020	24.565	-0.378	-0.378	0.000	0.000	0.000	0.000
66	A	104	TYR	0	-0.010	-0.006	20.225	-0.257	-0.257	0.000	0.000	0.000	0.000
67	A	105	GLY	0	0.008	0.018	19.782	-0.959	-0.959	0.000	0.000	0.000	0.000
68	A	106	GLY	0	-0.040	-0.013	20.904	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	107	ILE	0	-0.011	-0.009	19.834	-0.671	-0.671	0.000	0.000	0.000	0.000
70	A	108	THR	0	0.027	0.029	18.025	-0.430	-0.430	0.000	0.000	0.000	0.000
71	A	109	ILE	0	0.026	0.015	10.174	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	110	GLY	0	0.003	0.014	14.134	-1.349	-1.349	0.000	0.000	0.000	0.000
73	A	111	ASP	-1	-0.789	-0.878	15.663	-18.840	-18.840	0.000	0.000	0.000	0.000
74	A	112	PRO	0	-0.035	-0.022	18.207	0.001	0.001	0.000	0.000	0.000	0.000
75	A	113	PRO	0	-0.048	-0.026	19.513	0.221	0.221	0.000	0.000	0.000	0.000
76	A	114	GLU	-1	-0.889	-0.925	19.214	-14.054	-14.054	0.000	0.000	0.000	0.000
77	A	115	ASP	-1	-0.906	-0.959	20.227	-13.566	-13.566	0.000	0.000	0.000	0.000
78	A	116	VAL	0	-0.043	-0.024	23.021	0.196	0.196	0.000	0.000	0.000	0.000
79	A	117	ASP	-1	-0.861	-0.936	25.957	-10.422	-10.422	0.000	0.000	0.000	0.000
80	A	118	PRO	0	0.001	-0.017	29.384	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	119	GLN	0	0.002	-0.010	31.215	0.109	0.109	0.000	0.000	0.000	0.000
82	A	120	LYS	1	0.910	0.950	33.335	9.156	9.156	0.000	0.000	0.000	0.000
83	A	121	LEU	0	0.021	0.034	29.183	0.201	0.201	0.000	0.000	0.000	0.000
84	A	122	ALA	0	-0.023	-0.015	28.908	-0.269	-0.269	0.000	0.000	0.000	0.000
85	A	123	GLU	0	-0.016	-0.006	29.931	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	124	ARG	1	0.897	0.956	22.807	13.052	13.052	0.000	0.000	0.000	0.000
87	A	125	GLN	0	0.001	0.002	23.901	-0.532	-0.532	0.000	0.000	0.000	0.000
88	A	126	LEU	0	0.031	0.009	27.501	0.363	0.363	0.000	0.000	0.000	0.000
89	A	127	PRO	0	-0.017	-0.003	28.353	-0.302	-0.302	0.000	0.000	0.000	0.000
90	A	128	MET	0	0.037	0.011	27.599	0.169	0.169	0.000	0.000	0.000	0.000
91	A	129	PHE	0	0.035	0.004	29.212	-0.327	-0.327	0.000	0.000	0.000	0.000
92	A	130	ILE	0	0.023	0.010	25.326	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	131	ALA	0	-0.012	0.005	25.113	-0.481	-0.481	0.000	0.000	0.000	0.000
94	A	132	MET	0	-0.027	0.005	26.087	0.228	0.228	0.000	0.000	0.000	0.000
95	A	133	ASP	-1	-0.697	-0.811	25.836	-12.417	-12.417	0.000	0.000	0.000	0.000
96	A	134	ARG	1	0.841	0.915	28.591	10.579	10.579	0.000	0.000	0.000	0.000
97	A	135	PRO	0	0.049	0.026	31.902	-0.133	-0.133	0.000	0.000	0.000	0.000
98	A	136	ASP	-1	-0.827	-0.904	33.006	-9.136	-9.136	0.000	0.000	0.000	0.000
99	A	137	HIS	0	-0.012	-0.017	30.106	0.380	0.380	0.000	0.000	0.000	0.000
100	A	138	THR	0	-0.116	-0.075	32.676	0.225	0.225	0.000	0.000	0.000	0.000
101	A	139	GLY	0	0.021	0.004	35.284	0.161	0.161	0.000	0.000	0.000	0.000
102	A	140	GLN	0	0.089	0.052	34.652	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	141	ARG	1	0.860	0.930	30.535	9.993	9.993	0.000	0.000	0.000	0.000
104	A	142	ARG	1	0.907	0.935	35.573	8.352	8.352	0.000	0.000	0.000	0.000
105	A	143	THR	0	-0.051	-0.026	39.013	0.210	0.210	0.000	0.000	0.000	0.000
106	A	144	VAL	0	0.062	0.032	35.851	0.093	0.093	0.000	0.000	0.000	0.000
107	A	145	ALA	0	0.000	-0.003	37.419	0.063	0.063	0.000	0.000	0.000	0.000
108	A	146	PRO	0	-0.052	-0.026	38.759	0.045	0.045	0.000	0.000	0.000	0.000
109	A	147	ALA	0	0.043	0.024	40.221	0.171	0.171	0.000	0.000	0.000	0.000
110	A	148	PHE	0	0.053	0.024	37.083	0.046	0.046	0.000	0.000	0.000	0.000
111	A	149	THR	0	-0.016	0.002	39.614	-0.139	-0.139	0.000	0.000	0.000	0.000
112	A	150	PRO	0	0.022	-0.014	41.262	0.054	0.054	0.000	0.000	0.000	0.000
113	A	151	ALA	0	0.027	0.016	43.299	0.063	0.063	0.000	0.000	0.000	0.000
114	A	152	LYS	1	0.901	0.932	44.212	6.821	6.821	0.000	0.000	0.000	0.000
115	A	153	MET	0	-0.054	-0.009	40.665	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	154	VAL	0	0.003	0.003	43.919	0.030	0.030	0.000	0.000	0.000	0.000
117	A	155	GLU	-1	-0.887	-0.922	47.443	-6.470	-6.470	0.000	0.000	0.000	0.000
118	A	156	MET	0	0.006	0.001	42.766	0.006	0.006	0.000	0.000	0.000	0.000
119	A	157	GLU	-1	-0.855	-0.909	45.614	-6.723	-6.723	0.000	0.000	0.000	0.000
120	A	158	ALA	0	0.011	0.001	46.600	0.000	0.000	0.000	0.000	0.000	0.000
121	A	159	GLU	-1	-0.820	-0.894	47.594	-6.309	-6.309	0.000	0.000	0.000	0.000
122	A	160	ILE	0	-0.023	-0.013	41.992	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	161	ARG	1	0.897	0.946	45.253	6.642	6.642	0.000	0.000	0.000	0.000
124	A	162	ARG	1	0.853	0.911	47.278	6.187	6.187	0.000	0.000	0.000	0.000
125	A	163	ARG	1	0.881	0.934	41.531	7.401	7.401	0.000	0.000	0.000	0.000
126	A	164	THR	0	-0.018	-0.033	42.643	-0.118	-0.118	0.000	0.000	0.000	0.000
127	A	165	ALA	0	0.007	0.011	45.003	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	166	SER	0	-0.018	-0.006	48.060	0.029	0.029	0.000	0.000	0.000	0.000
129	A	167	VAL	0	0.009	0.001	42.939	0.011	0.011	0.000	0.000	0.000	0.000
130	A	168	LEU	0	-0.027	-0.003	42.719	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	169	ASP	-1	-0.795	-0.873	45.713	-6.301	-6.301	0.000	0.000	0.000	0.000
132	A	170	SER	0	-0.143	-0.072	46.756	0.082	0.082	0.000	0.000	0.000	0.000
133	A	171	LEU	0	-0.040	-0.013	42.927	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	172	PRO	0	-0.016	0.004	45.316	0.126	0.126	0.000	0.000	0.000	0.000
135	A	173	TRP	0	0.011	-0.006	46.392	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	174	GLY	0	-0.003	0.007	46.696	0.144	0.144	0.000	0.000	0.000	0.000
137	A	175	GLU	-1	-0.934	-0.975	46.267	-6.605	-6.605	0.000	0.000	0.000	0.000
138	A	176	ARG	1	0.872	0.937	39.085	7.801	7.801	0.000	0.000	0.000	0.000
139	A	177	PHE	0	-0.031	-0.024	40.742	0.004	0.004	0.000	0.000	0.000	0.000
140	A	178	ASP	-1	-0.777	-0.890	35.389	-9.229	-9.229	0.000	0.000	0.000	0.000
141	A	179	TRP	0	0.071	0.006	34.597	0.196	0.196	0.000	0.000	0.000	0.000
142	A	180	VAL	0	-0.037	-0.016	31.954	0.046	0.046	0.000	0.000	0.000	0.000
143	A	181	ASP	-1	-0.838	-0.912	35.083	-8.032	-8.032	0.000	0.000	0.000	0.000
144	A	182	LYS	1	0.826	0.907	37.954	7.931	7.931	0.000	0.000	0.000	0.000
145	A	183	VAL	0	0.050	0.039	38.466	0.176	0.176	0.000	0.000	0.000	0.000
146	A	184	SER	0	-0.034	-0.005	33.491	0.022	0.022	0.000	0.000	0.000	0.000
147	A	185	ILE	0	0.056	0.026	33.943	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	186	GLU	-1	-0.801	-0.860	36.715	-7.366	-7.366	0.000	0.000	0.000	0.000
149	A	187	LEU	0	0.015	0.009	38.836	0.105	0.105	0.000	0.000	0.000	0.000
150	A	188	THR	0	0.001	-0.010	34.515	0.104	0.104	0.000	0.000	0.000	0.000
151	A	189	THR	0	-0.021	-0.034	36.563	0.116	0.116	0.000	0.000	0.000	0.000
152	A	190	GLY	0	0.043	0.027	38.680	0.139	0.139	0.000	0.000	0.000	0.000
153	A	191	MET	0	-0.041	-0.014	39.065	0.209	0.209	0.000	0.000	0.000	0.000
154	A	192	LEU	0	-0.017	-0.010	35.617	0.125	0.125	0.000	0.000	0.000	0.000
155	A	193	ALA	0	-0.001	0.004	39.372	0.056	0.056	0.000	0.000	0.000	0.000
156	A	194	ILE	0	-0.016	-0.005	42.742	0.152	0.152	0.000	0.000	0.000	0.000
157	A	195	LEU	0	-0.009	0.001	38.324	0.085	0.085	0.000	0.000	0.000	0.000
158	A	196	PHE	0	0.022	0.008	36.914	0.061	0.061	0.000	0.000	0.000	0.000
159	A	197	GLY	0	0.015	0.017	42.897	0.136	0.136	0.000	0.000	0.000	0.000
160	A	198	PHE	0	-0.006	-0.008	42.439	0.121	0.121	0.000	0.000	0.000	0.000
161	A	199	PRO	0	-0.024	-0.025	45.558	0.026	0.026	0.000	0.000	0.000	0.000
162	A	200	TRP	0	0.011	0.016	43.465	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	201	ALA	0	-0.037	-0.034	45.731	0.176	0.176	0.000	0.000	0.000	0.000
164	A	202	ASP	-1	-0.808	-0.884	45.582	-6.973	-6.973	0.000	0.000	0.000	0.000
165	A	203	ARG	1	0.794	0.862	41.707	7.273	7.273	0.000	0.000	0.000	0.000
166	A	204	ARG	1	0.876	0.932	34.126	8.862	8.862	0.000	0.000	0.000	0.000
167	A	205	LEU	0	0.012	0.020	38.908	-0.218	-0.218	0.000	0.000	0.000	0.000
168	A	206	LEU	0	-0.055	-0.024	38.915	-0.126	-0.126	0.000	0.000	0.000	0.000
169	A	207	THR	0	-0.023	-0.009	33.496	-0.134	-0.134	0.000	0.000	0.000	0.000
170	A	208	PHE	0	0.003	0.011	33.648	-0.349	-0.349	0.000	0.000	0.000	0.000
171	A	209	TRP	0	0.022	-0.002	33.231	-0.204	-0.204	0.000	0.000	0.000	0.000
172	A	210	SER	0	-0.029	-0.032	30.975	-0.038	-0.038	0.000	0.000	0.000	0.000
173	A	211	ASP	-1	-0.804	-0.886	28.494	-10.882	-10.882	0.000	0.000	0.000	0.000
174	A	212	TRP	0	-0.013	0.001	27.854	-0.520	-0.520	0.000	0.000	0.000	0.000
175	A	213	ALA	0	-0.029	-0.011	28.096	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	214	GLY	0	0.043	0.016	25.392	-0.377	-0.377	0.000	0.000	0.000	0.000
177	A	215	ASP	-1	-0.863	-0.934	23.652	-13.773	-13.773	0.000	0.000	0.000	0.000
178	A	216	VAL	0	0.000	-0.009	18.576	-0.727	-0.727	0.000	0.000	0.000	0.000
179	A	217	GLU	-1	-0.751	-0.837	18.028	-18.386	-18.386	0.000	0.000	0.000	0.000
180	A	218	LEU	0	-0.016	-0.003	20.108	-0.308	-0.308	0.000	0.000	0.000	0.000
181	A	219	THR	0	-0.091	-0.067	18.832	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	220	LEU	0	-0.045	-0.014	14.866	-0.500	-0.500	0.000	0.000	0.000	0.000
183	A	221	ALA	0	-0.043	-0.024	18.715	0.060	0.060	0.000	0.000	0.000	0.000
184	A	222	ARG	1	1.006	0.995	21.199	14.932	14.932	0.000	0.000	0.000	0.000
185	A	223	GLU	-1	-0.988	-0.992	23.680	-10.995	-10.995	0.000	0.000	0.000	0.000
186	A	224	LEU	0	0.036	0.025	25.868	0.430	0.430	0.000	0.000	0.000	0.000
187	A	225	ALA	0	-0.005	-0.002	25.531	0.164	0.164	0.000	0.000	0.000	0.000
188	A	226	ASP	-1	-0.840	-0.911	27.412	-10.017	-10.017	0.000	0.000	0.000	0.000
189	A	227	THR	0	0.003	-0.028	31.213	0.185	0.185	0.000	0.000	0.000	0.000
190	A	228	ARG	1	0.806	0.914	25.237	12.514	12.514	0.000	0.000	0.000	0.000
191	A	229	PHE	0	0.013	0.007	30.073	0.227	0.227	0.000	0.000	0.000	0.000
192	A	230	GLY	0	0.031	0.018	32.166	0.259	0.259	0.000	0.000	0.000	0.000
193	A	231	PHE	0	0.034	0.015	33.279	0.241	0.241	0.000	0.000	0.000	0.000
194	A	232	LEU	0	-0.014	-0.016	29.907	0.155	0.155	0.000	0.000	0.000	0.000
195	A	233	GLY	0	0.024	0.020	34.628	0.171	0.171	0.000	0.000	0.000	0.000
196	A	234	GLU	-1	-0.923	-0.973	37.676	-8.035	-8.035	0.000	0.000	0.000	0.000
197	A	235	MET	0	-0.036	-0.001	35.469	0.166	0.166	0.000	0.000	0.000	0.000
198	A	236	ALA	0	0.003	0.005	37.440	0.176	0.176	0.000	0.000	0.000	0.000
199	A	237	HIS	0	0.037	0.009	39.266	0.183	0.183	0.000	0.000	0.000	0.000
200	A	238	TYR	0	-0.016	-0.023	42.010	0.259	0.259	0.000	0.000	0.000	0.000
201	A	239	PHE	0	0.018	-0.006	39.560	0.179	0.179	0.000	0.000	0.000	0.000
202	A	240	GLN	0	-0.010	0.008	42.536	0.245	0.245	0.000	0.000	0.000	0.000
203	A	241	ARG	1	0.883	0.955	44.455	7.134	7.134	0.000	0.000	0.000	0.000
204	A	242	LEU	0	0.013	0.004	44.096	0.160	0.160	0.000	0.000	0.000	0.000
205	A	243	TRP	0	-0.012	0.007	42.188	0.132	0.132	0.000	0.000	0.000	0.000
206	A	244	GLY	0	0.011	0.009	46.572	0.117	0.117	0.000	0.000	0.000	0.000
207	A	245	ALA	0	-0.018	-0.009	49.685	0.156	0.156	0.000	0.000	0.000	0.000
208	A	246	ARG	1	0.783	0.873	46.822	6.802	6.802	0.000	0.000	0.000	0.000
209	A	247	MET	0	-0.016	0.012	48.728	0.031	0.031	0.000	0.000	0.000	0.000
210	A	248	GLN	0	-0.058	-0.039	51.199	0.163	0.163	0.000	0.000	0.000	0.000
211	A	249	ALA	0	-0.032	-0.004	53.408	0.145	0.145	0.000	0.000	0.000	0.000
212	A	250	PRO	0	-0.004	-0.001	52.717	-0.111	-0.111	0.000	0.000	0.000	0.000
213	A	251	PRO	0	-0.015	-0.024	49.794	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	252	SER	0	-0.025	-0.022	49.429	0.102	0.102	0.000	0.000	0.000	0.000
215	A	253	GLY	0	-0.031	-0.014	48.027	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	254	ASP	-1	-0.728	-0.826	44.866	-6.982	-6.982	0.000	0.000	0.000	0.000
217	A	255	LEU	0	0.013	-0.026	38.195	0.014	0.014	0.000	0.000	0.000	0.000
218	A	256	ILE	0	-0.054	-0.006	41.618	-0.136	-0.136	0.000	0.000	0.000	0.000
219	A	257	SER	0	0.005	0.001	44.082	0.082	0.082	0.000	0.000	0.000	0.000
220	A	258	MET	0	-0.073	-0.039	42.481	0.060	0.060	0.000	0.000	0.000	0.000
221	A	259	MET	0	-0.023	-0.010	39.182	-0.143	-0.143	0.000	0.000	0.000	0.000
222	A	260	ILE	0	0.010	0.011	42.821	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	261	HIS	0	-0.045	-0.034	46.277	0.119	0.119	0.000	0.000	0.000	0.000
224	A	262	SER	0	0.021	0.017	41.387	0.016	0.016	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.925	-0.957	44.018	-7.049	-7.049	0.000	0.000	0.000	0.000
226	A	264	ALA	0	-0.048	-0.019	38.967	-0.099	-0.099	0.000	0.000	0.000	0.000
227	A	265	MET	0	-0.045	-0.032	37.571	-0.266	-0.266	0.000	0.000	0.000	0.000
228	A	266	ASN	0	0.043	0.020	40.756	-0.131	-0.131	0.000	0.000	0.000	0.000
229	A	267	HIS	1	0.879	0.933	40.743	7.800	7.800	0.000	0.000	0.000	0.000
230	A	268	MET	0	-0.030	0.034	37.654	-0.186	-0.186	0.000	0.000	0.000	0.000
231	A	269	SER	0	0.033	0.026	36.119	0.084	0.084	0.000	0.000	0.000	0.000
232	A	270	PRO	0	0.026	-0.013	37.560	-0.136	-0.136	0.000	0.000	0.000	0.000
233	A	271	GLN	0	0.012	0.012	32.098	-0.087	-0.087	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.870	-0.940	33.339	-9.245	-9.245	0.000	0.000	0.000	0.000
235	A	273	PHE	0	-0.019	-0.014	34.396	-0.083	-0.083	0.000	0.000	0.000	0.000
236	A	274	MET	0	-0.002	0.006	33.476	-0.114	-0.114	0.000	0.000	0.000	0.000
237	A	275	GLY	0	0.031	0.017	31.130	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	276	ASN	0	0.042	-0.034	31.438	-0.465	-0.465	0.000	0.000	0.000	0.000
239	A	277	LEU	0	-0.040	-0.003	33.599	0.065	0.065	0.000	0.000	0.000	0.000
240	A	278	VAL	0	0.036	0.017	28.861	-0.017	-0.017	0.000	0.000	0.000	0.000
241	A	279	LEU	0	-0.069	-0.024	28.994	-0.150	-0.150	0.000	0.000	0.000	0.000
242	A	280	LEU	0	-0.037	-0.030	30.650	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	281	ILE	0	-0.029	-0.012	32.945	0.136	0.136	0.000	0.000	0.000	0.000
244	A	282	VAL	0	0.032	0.009	26.984	0.024	0.024	0.000	0.000	0.000	0.000
245	A	283	GLY	0	-0.021	-0.005	29.249	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	284	GLY	0	-0.029	-0.007	30.256	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	285	ASN	0	0.002	-0.008	31.918	0.342	0.342	0.000	0.000	0.000	0.000
248	A	286	ASP	-1	-0.792	-0.892	27.753	-10.662	-10.662	0.000	0.000	0.000	0.000
249	A	287	THR	0	-0.006	-0.013	26.766	-0.074	-0.074	0.000	0.000	0.000	0.000
250	A	288	THR	0	0.011	0.008	28.508	0.006	0.006	0.000	0.000	0.000	0.000
251	A	289	ARG	1	0.867	0.921	30.865	10.274	10.274	0.000	0.000	0.000	0.000
252	A	290	ASN	0	0.025	0.022	25.428	0.423	0.423	0.000	0.000	0.000	0.000
253	A	291	THR	0	-0.013	-0.011	28.828	-0.143	-0.143	0.000	0.000	0.000	0.000
254	A	292	MET	0	-0.012	-0.006	29.950	0.131	0.131	0.000	0.000	0.000	0.000
255	A	293	SER	0	-0.022	-0.010	30.367	0.299	0.299	0.000	0.000	0.000	0.000
256	A	294	GLY	0	0.008	-0.007	28.532	0.006	0.006	0.000	0.000	0.000	0.000
257	A	295	ILE	0	-0.010	-0.013	29.346	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	296	VAL	0	0.037	0.022	32.268	0.038	0.038	0.000	0.000	0.000	0.000
259	A	297	HIS	0	0.011	0.014	27.538	-0.210	-0.210	0.000	0.000	0.000	0.000
260	A	298	ALA	0	-0.020	-0.015	28.675	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	299	LEU	0	0.004	-0.017	30.139	0.078	0.078	0.000	0.000	0.000	0.000
262	A	300	ASP	-1	-0.759	-0.862	33.462	-8.353	-8.353	0.000	0.000	0.000	0.000
263	A	301	LYS	1	0.906	0.969	25.253	11.528	11.528	0.000	0.000	0.000	0.000
264	A	302	PHE	0	-0.053	-0.037	26.524	-0.131	-0.131	0.000	0.000	0.000	0.000
265	A	303	PRO	0	0.042	0.022	32.503	0.141	0.141	0.000	0.000	0.000	0.000
266	A	304	ASP	-1	-0.861	-0.925	35.046	-8.276	-8.276	0.000	0.000	0.000	0.000
267	A	305	GLN	0	-0.050	-0.043	32.793	0.107	0.107	0.000	0.000	0.000	0.000
268	A	306	ARG	1	0.825	0.926	36.062	8.311	8.311	0.000	0.000	0.000	0.000
269	A	307	GLU	-1	-0.805	-0.895	38.046	-7.166	-7.166	0.000	0.000	0.000	0.000
270	A	308	LEU	0	-0.085	-0.043	37.440	0.197	0.197	0.000	0.000	0.000	0.000
271	A	309	LEU	0	-0.029	-0.017	37.188	0.107	0.107	0.000	0.000	0.000	0.000
272	A	310	GLU	-1	-0.805	-0.886	40.591	-7.167	-7.167	0.000	0.000	0.000	0.000
273	A	311	ARG	1	0.812	0.915	42.400	7.195	7.195	0.000	0.000	0.000	0.000
274	A	312	ASP	-1	-0.844	-0.901	43.168	-6.766	-6.766	0.000	0.000	0.000	0.000
275	A	313	ALA	0	0.080	0.040	42.455	-0.194	-0.194	0.000	0.000	0.000	0.000
276	A	314	SER	0	-0.082	-0.068	42.959	-0.122	-0.122	0.000	0.000	0.000	0.000
277	A	315	LEU	0	0.020	-0.001	38.206	-0.132	-0.132	0.000	0.000	0.000	0.000
278	A	316	ILE	0	0.024	0.034	38.036	-0.307	-0.307	0.000	0.000	0.000	0.000
279	A	317	PRO	0	-0.030	-0.030	37.373	-0.256	-0.256	0.000	0.000	0.000	0.000
280	A	318	ASN	0	-0.106	-0.059	33.554	-0.259	-0.259	0.000	0.000	0.000	0.000
281	A	319	ALA	0	0.046	0.025	33.408	-0.333	-0.333	0.000	0.000	0.000	0.000
282	A	320	VAL	0	0.022	0.021	32.814	-0.334	-0.334	0.000	0.000	0.000	0.000
283	A	321	GLN	0	-0.048	-0.041	30.949	-0.600	-0.600	0.000	0.000	0.000	0.000
284	A	322	GLU	-1	-0.729	-0.858	28.424	-10.981	-10.981	0.000	0.000	0.000	0.000
285	A	323	CYS	0	-0.032	-0.001	28.040	-0.382	-0.382	0.000	0.000	0.000	0.000
286	A	324	ILE	0	0.021	0.008	27.312	-0.409	-0.409	0.000	0.000	0.000	0.000
287	A	325	ARG	1	0.745	0.882	23.040	11.261	11.261	0.000	0.000	0.000	0.000
288	A	326	TYR	0	-0.026	-0.016	23.507	-0.658	-0.658	0.000	0.000	0.000	0.000
289	A	327	VAL	0	-0.004	0.005	23.193	-0.511	-0.511	0.000	0.000	0.000	0.000
290	A	328	THR	0	-0.022	-0.003	20.020	-0.712	-0.712	0.000	0.000	0.000	0.000
291	A	329	PRO	0	0.022	0.013	21.834	-0.521	-0.521	0.000	0.000	0.000	0.000
292	A	330	LEU	0	0.009	0.020	21.364	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	331	ALA	0	0.006	0.001	16.514	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	332	HIS	0	-0.038	-0.033	14.912	-0.474	-0.474	0.000	0.000	0.000	0.000
295	A	333	MET	0	0.006	0.017	16.958	0.835	0.835	0.000	0.000	0.000	0.000
296	A	334	ARG	1	0.754	0.862	15.006	17.164	17.164	0.000	0.000	0.000	0.000
297	A	335	ARG	1	0.832	0.910	16.660	15.688	15.688	0.000	0.000	0.000	0.000
298	A	336	THR	0	0.019	0.006	16.372	-1.721	-1.721	0.000	0.000	0.000	0.000
299	A	337	ALA	0	-0.011	0.006	16.648	0.972	0.972	0.000	0.000	0.000	0.000
300	A	338	THR	0	-0.026	-0.013	18.419	-0.078	-0.078	0.000	0.000	0.000	0.000
301	A	339	ALA	0	-0.022	-0.023	20.980	0.426	0.426	0.000	0.000	0.000	0.000
302	A	340	ASP	-1	-0.794	-0.868	18.957	-17.394	-17.394	0.000	0.000	0.000	0.000
303	A	341	THR	0	-0.039	-0.022	18.395	1.183	1.183	0.000	0.000	0.000	0.000
304	A	342	GLU	-1	-0.901	-0.948	17.534	-17.669	-17.669	0.000	0.000	0.000	0.000
305	A	343	LEU	0	-0.049	-0.009	14.232	0.676	0.676	0.000	0.000	0.000	0.000
306	A	344	PHE	0	-0.019	-0.039	14.796	1.033	1.033	0.000	0.000	0.000	0.000
307	A	345	GLY	0	0.003	0.019	14.603	-0.668	-0.668	0.000	0.000	0.000	0.000
308	A	346	ASN	0	-0.053	-0.034	11.266	-1.525	-1.525	0.000	0.000	0.000	0.000
309	A	347	GLN	0	0.034	0.014	13.876	0.363	0.363	0.000	0.000	0.000	0.000
310	A	348	ILE	0	-0.040	-0.007	12.598	-1.482	-1.482	0.000	0.000	0.000	0.000
311	A	349	LYS	1	0.843	0.888	14.040	19.878	19.878	0.000	0.000	0.000	0.000
312	A	350	ALA	0	0.023	0.002	16.286	-0.313	-0.313	0.000	0.000	0.000	0.000
313	A	351	GLY	0	0.006	0.006	17.999	-0.330	-0.330	0.000	0.000	0.000	0.000
314	A	352	GLU	-1	-0.796	-0.860	11.720	-27.609	-27.609	0.000	0.000	0.000	0.000
315	A	353	LYS	1	0.800	0.885	11.831	24.754	24.754	0.000	0.000	0.000	0.000
316	A	354	VAL	0	-0.009	-0.008	11.794	-2.171	-2.171	0.000	0.000	0.000	0.000
317	A	355	ILE	0	0.005	0.002	11.121	1.749	1.749	0.000	0.000	0.000	0.000
318	A	356	LEU	0	-0.007	-0.006	12.768	-0.748	-0.748	0.000	0.000	0.000	0.000
319	A	357	TRP	0	0.054	0.012	9.803	1.768	1.768	0.000	0.000	0.000	0.000
320	A	358	TYR	0	-0.023	-0.039	14.690	0.201	0.201	0.000	0.000	0.000	0.000
321	A	359	ILE	0	0.009	0.017	15.114	0.537	0.537	0.000	0.000	0.000	0.000
322	A	360	SER	0	-0.038	-0.025	13.529	0.257	0.257	0.000	0.000	0.000	0.000
323	A	361	ALA	0	-0.001	0.005	15.596	0.635	0.635	0.000	0.000	0.000	0.000
324	A	362	ASN	0	0.012	-0.018	18.032	0.877	0.877	0.000	0.000	0.000	0.000
325	A	363	ARG	1	0.785	0.882	18.030	14.484	14.484	0.000	0.000	0.000	0.000
326	A	364	ASP	-1	-0.739	-0.857	18.083	-15.252	-15.252	0.000	0.000	0.000	0.000
327	A	365	GLU	-1	-0.863	-0.929	18.495	-13.762	-13.762	0.000	0.000	0.000	0.000
328	A	366	THR	0	-0.096	-0.044	19.639	0.565	0.565	0.000	0.000	0.000	0.000
329	A	367	VAL	0	-0.076	-0.046	22.072	0.491	0.491	0.000	0.000	0.000	0.000
330	A	368	PHE	0	-0.068	-0.029	22.021	0.565	0.565	0.000	0.000	0.000	0.000
331	A	369	GLU	-1	-0.831	-0.912	23.797	-10.959	-10.959	0.000	0.000	0.000	0.000
332	A	370	ASN	0	-0.017	-0.009	25.249	0.075	0.075	0.000	0.000	0.000	0.000
333	A	371	PRO	0	0.056	0.046	20.630	0.231	0.231	0.000	0.000	0.000	0.000
334	A	372	ASP	-1	-0.845	-0.924	19.869	-14.139	-14.139	0.000	0.000	0.000	0.000
335	A	373	LYS	1	0.855	0.937	23.005	9.564	9.564	0.000	0.000	0.000	0.000
336	A	374	LEU	0	0.016	0.018	26.862	0.014	0.014	0.000	0.000	0.000	0.000
337	A	375	MET	0	-0.024	-0.025	28.992	0.187	0.187	0.000	0.000	0.000	0.000
338	A	376	VAL	0	0.021	0.019	31.574	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	377	ASP	-1	-0.838	-0.914	33.895	-8.512	-8.512	0.000	0.000	0.000	0.000
340	A	378	ARG	1	0.766	0.878	27.071	10.702	10.702	0.000	0.000	0.000	0.000
341	A	379	PRO	0	0.032	0.005	32.479	-0.095	-0.095	0.000	0.000	0.000	0.000
342	A	380	ASN	0	-0.054	-0.036	27.738	0.117	0.117	0.000	0.000	0.000	0.000
343	A	381	ALA	0	0.064	0.043	28.757	-0.316	-0.316	0.000	0.000	0.000	0.000
344	A	382	ARG	1	0.979	0.972	28.536	8.304	8.304	0.000	0.000	0.000	0.000
345	A	383	ARG	1	0.838	0.938	24.952	11.030	11.030	0.000	0.000	0.000	0.000
346	A	384	HIS	0	0.001	0.014	24.475	-0.838	-0.838	0.000	0.000	0.000	0.000
347	A	385	LEU	0	-0.025	-0.025	20.061	0.218	0.218	0.000	0.000	0.000	0.000
348	A	386	SER	0	-0.012	-0.019	22.838	-0.521	-0.521	0.000	0.000	0.000	0.000
349	A	387	PHE	0	-0.022	-0.001	24.116	0.105	0.105	0.000	0.000	0.000	0.000
350	A	388	GLY	0	0.058	0.043	23.173	0.198	0.198	0.000	0.000	0.000	0.000
351	A	389	HIS	0	-0.046	-0.039	23.857	0.690	0.690	0.000	0.000	0.000	0.000
352	A	390	GLY	0	0.017	0.017	25.604	-0.139	-0.139	0.000	0.000	0.000	0.000
353	A	391	ILE	0	-0.050	-0.041	27.727	0.275	0.275	0.000	0.000	0.000	0.000
354	A	392	HIS	0	0.028	0.009	25.714	0.395	0.395	0.000	0.000	0.000	0.000
355	A	393	ARG	1	0.916	1.005	27.192	10.333	10.333	0.000	0.000	0.000	0.000
356	A	394	CYS	-1	-0.785	-0.823	28.146	-9.735	-9.735	0.000	0.000	0.000	0.000
357	A	395	VAL	0	-0.061	-0.040	29.852	0.293	0.293	0.000	0.000	0.000	0.000
358	A	396	GLY	0	0.007	-0.027	32.683	0.324	0.324	0.000	0.000	0.000	0.000
359	A	397	ALA	0	0.018	-0.022	31.571	0.221	0.221	0.000	0.000	0.000	0.000
360	A	398	ARG	1	0.880	0.933	33.137	8.274	8.274	0.000	0.000	0.000	0.000
361	A	399	LEU	0	0.061	0.015	36.634	0.192	0.192	0.000	0.000	0.000	0.000
362	A	400	ALA	0	0.003	0.023	32.907	0.105	0.105	0.000	0.000	0.000	0.000
363	A	401	GLU	-1	-0.876	-0.952	33.386	-8.935	-8.935	0.000	0.000	0.000	0.000
364	A	402	LEU	0	-0.046	-0.013	35.768	0.124	0.124	0.000	0.000	0.000	0.000
365	A	403	GLN	0	0.018	-0.014	36.713	0.213	0.213	0.000	0.000	0.000	0.000
366	A	404	LEU	0	-0.016	-0.004	32.535	0.064	0.064	0.000	0.000	0.000	0.000
367	A	405	ARG	1	0.813	0.877	36.916	7.264	7.264	0.000	0.000	0.000	0.000
368	A	406	ILE	0	-0.021	-0.011	39.516	0.139	0.139	0.000	0.000	0.000	0.000
369	A	407	LEU	0	-0.001	0.007	37.148	0.130	0.130	0.000	0.000	0.000	0.000
370	A	408	LEU	0	0.021	-0.005	36.171	0.077	0.077	0.000	0.000	0.000	0.000
371	A	409	GLU	-1	-0.808	-0.877	40.567	-6.944	-6.944	0.000	0.000	0.000	0.000
372	A	410	GLU	-1	-0.837	-0.914	44.062	-6.289	-6.289	0.000	0.000	0.000	0.000
373	A	411	MET	0	-0.016	-0.003	39.115	0.009	0.009	0.000	0.000	0.000	0.000
374	A	412	HIS	0	-0.100	-0.037	43.682	0.101	0.101	0.000	0.000	0.000	0.000
375	A	413	GLU	-1	-0.913	-0.954	45.280	-6.042	-6.042	0.000	0.000	0.000	0.000
376	A	414	ARG	1	0.695	0.791	47.033	6.564	6.564	0.000	0.000	0.000	0.000
377	A	415	ARG	1	0.901	0.953	46.753	6.201	6.201	0.000	0.000	0.000	0.000
378	A	416	MET	0	0.013	0.020	42.479	-0.024	-0.024	0.000	0.000	0.000	0.000
379	A	417	ARG	1	0.766	0.862	40.907	6.945	6.945	0.000	0.000	0.000	0.000
380	A	418	VAL	0	-0.012	-0.001	37.602	0.018	0.018	0.000	0.000	0.000	0.000
381	A	419	ARG	1	0.904	0.949	37.725	7.796	7.796	0.000	0.000	0.000	0.000
382	A	420	VAL	0	-0.015	-0.024	32.412	0.014	0.014	0.000	0.000	0.000	0.000
383	A	421	ALA	0	-0.029	-0.001	35.712	0.056	0.056	0.000	0.000	0.000	0.000
384	A	422	GLY	0	-0.022	-0.018	36.513	0.019	0.019	0.000	0.000	0.000	0.000
385	A	423	GLU	-1	-0.897	-0.928	32.538	-9.864	-9.864	0.000	0.000	0.000	0.000
386	A	424	VAL	0	-0.012	-0.021	28.232	0.107	0.107	0.000	0.000	0.000	0.000
387	A	425	GLU	-1	-0.942	-0.952	27.196	-11.631	-11.631	0.000	0.000	0.000	0.000
388	A	426	ARG	1	0.887	0.926	22.558	13.362	13.362	0.000	0.000	0.000	0.000
389	A	427	VAL	0	-0.041	-0.030	22.572	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	428	ARG	1	0.885	0.942	18.856	15.468	15.468	0.000	0.000	0.000	0.000
391	A	429	ALA	0	-0.002	0.007	18.738	0.248	0.248	0.000	0.000	0.000	0.000
392	A	430	ASN	0	-0.011	-0.014	13.375	0.635	0.635	0.000	0.000	0.000	0.000
393	A	431	PHE	0	0.003	0.005	15.764	-0.437	-0.437	0.000	0.000	0.000	0.000
394	A	432	VAL	0	0.009	0.011	18.409	0.378	0.378	0.000	0.000	0.000	0.000
395	A	433	HIS	0	-0.041	-0.016	19.994	-0.635	-0.635	0.000	0.000	0.000	0.000
396	A	434	GLY	0	0.033	-0.003	21.983	0.542	0.542	0.000	0.000	0.000	0.000
397	A	435	PHE	0	-0.041	-0.017	25.154	-0.326	-0.326	0.000	0.000	0.000	0.000
398	A	436	ARG	1	0.930	0.975	25.519	12.072	12.072	0.000	0.000	0.000	0.000
399	A	437	LYS	1	0.858	0.911	29.619	9.888	9.888	0.000	0.000	0.000	0.000
400	A	438	LEU	0	-0.041	-0.020	30.889	-0.373	-0.373	0.000	0.000	0.000	0.000
401	A	439	GLU	-1	-0.849	-0.906	33.223	-8.258	-8.258	0.000	0.000	0.000	0.000
402	A	440	VAL	0	-0.037	-0.018	36.127	-0.134	-0.134	0.000	0.000	0.000	0.000
403	A	441	GLU	-1	-0.861	-0.932	38.423	-7.395	-7.395	0.000	0.000	0.000	0.000
404	A	442	LEU	0	-0.059	-0.040	41.111	-0.186	-0.186	0.000	0.000	0.000	0.000
405	A	443	GLU	-2	-1.801	-1.884	43.825	-13.285	-13.285	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:SER)