FMO DATABASE

FMODB ID: GRNG1

Calculation Name: 3AWM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | palmitic acid | (4r)-2-methylpentane-2,4-diol

Ligand 3-letter code: HEM | PLM | MRD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AWM

Chain ID: A

ChEMBL ID:

UniProt ID: O24782

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	407
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7339096.973567
FMO2-HF: Nuclear repulsion	7179757.535864
FMO2-HF: Total energy	-159339.437703
FMO2-MP2: Total energy	-159806.852372

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:9:GLY)

Summations of interaction energy for fragment #1(A:9:GLY)

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.
9.006	10.348	0.017	-0.571	-0.787	-0.002

Interaction energy analysis for fragmet #1(A:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.920

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	11	ASP	-1	-0.770	-0.860	3.855	-34.676	-33.959	0.000	-0.296	-0.421	0.000
31	A	39	ARG	1	0.871	0.931	2.971	57.461	58.086	0.017	-0.275	-0.366	-0.002
4	A	12	GLU	-1	-0.831	-0.892	5.831	-35.718	-35.718	0.000	0.000	0.000	0.000
5	A	13	THR	0	-0.056	-0.063	8.493	3.640	3.640	0.000	0.000	0.000	0.000
6	A	14	LEU	0	-0.007	-0.013	11.811	1.881	1.881	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.017	0.008	10.679	1.866	1.866	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.023	0.000	12.449	1.382	1.382	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.032	-0.036	14.060	1.409	1.409	0.000	0.000	0.000	0.000
10	A	18	ALA	0	-0.010	0.012	16.342	1.066	1.066	0.000	0.000	0.000	0.000
11	A	19	ASP	-1	-0.782	-0.854	16.927	-14.658	-14.658	0.000	0.000	0.000	0.000
12	A	20	PRO	0	0.000	0.012	17.545	-0.338	-0.338	0.000	0.000	0.000	0.000
13	A	21	TYR	0	-0.062	-0.049	18.606	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.853	0.907	19.075	13.941	13.941	0.000	0.000	0.000	0.000
15	A	23	PHE	0	0.009	0.015	9.309	0.047	0.047	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.020	0.011	13.444	-0.899	-0.899	0.000	0.000	0.000	0.000
17	A	25	SER	0	0.093	0.041	14.779	-0.341	-0.341	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.847	0.909	16.533	15.127	15.127	0.000	0.000	0.000	0.000
19	A	27	GLN	0	0.018	0.023	9.803	1.776	1.776	0.000	0.000	0.000	0.000
20	A	28	CYS	0	-0.039	-0.017	13.428	-0.316	-0.316	0.000	0.000	0.000	0.000
21	A	29	GLN	0	-0.032	-0.016	15.380	0.078	0.078	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.847	0.913	14.009	19.769	19.769	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.024	-0.009	9.856	-0.459	-0.459	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.007	0.020	14.267	0.128	0.128	0.000	0.000	0.000	0.000
25	A	33	ALA	0	0.017	0.017	14.821	0.693	0.693	0.000	0.000	0.000	0.000
26	A	34	ASN	0	-0.007	-0.018	16.287	-0.523	-0.523	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.031	0.000	13.937	0.240	0.240	0.000	0.000	0.000	0.000
28	A	36	PHE	0	-0.007	-0.006	7.927	-0.203	-0.203	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.843	-0.896	5.452	-42.112	-42.112	0.000	0.000	0.000	0.000
30	A	38	SER	0	-0.030	-0.052	5.140	-3.209	-3.209	0.000	0.000	0.000	0.000
32	A	40	PHE	0	0.030	0.024	6.718	0.950	0.950	0.000	0.000	0.000	0.000
33	A	41	LEU	0	0.025	0.010	10.142	1.878	1.878	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.029	-0.027	9.315	-3.148	-3.148	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.931	0.981	9.441	18.865	18.865	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.927	0.972	5.334	41.360	41.360	0.000	0.000	0.000	0.000
37	A	45	THR	0	-0.006	-0.009	7.947	4.699	4.699	0.000	0.000	0.000	0.000
38	A	46	ASN	0	0.031	0.032	8.944	-4.666	-4.666	0.000	0.000	0.000	0.000
39	A	47	CYS	0	-0.061	-0.022	10.322	1.629	1.629	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.018	0.009	12.664	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.908	0.962	16.165	14.881	14.881	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.069	0.032	19.182	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	51	ALA	0	0.032	0.026	22.806	-0.260	-0.260	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.967	0.989	23.684	12.149	12.149	0.000	0.000	0.000	0.000
45	A	53	ALA	0	-0.002	-0.001	19.249	-0.204	-0.204	0.000	0.000	0.000	0.000
46	A	54	ALA	0	-0.005	-0.019	21.331	-0.234	-0.234	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.940	-0.973	23.440	-10.807	-10.807	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.021	-0.014	19.094	0.158	0.158	0.000	0.000	0.000	0.000
49	A	57	PHE	0	-0.051	-0.020	18.640	0.002	0.002	0.000	0.000	0.000	0.000
50	A	58	TYR	0	-0.043	-0.027	22.133	0.105	0.105	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.746	-0.810	24.965	-11.227	-11.227	0.000	0.000	0.000	0.000
52	A	60	THR	0	-0.030	-0.027	25.347	-0.312	-0.312	0.000	0.000	0.000	0.000
53	A	61	THR	0	-0.061	-0.046	27.515	0.054	0.054	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.828	0.903	22.211	12.929	12.929	0.000	0.000	0.000	0.000
55	A	63	PHE	0	-0.030	-0.004	17.951	-1.115	-1.115	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.797	-0.872	22.194	-13.192	-13.192	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.895	0.920	22.123	12.230	12.230	0.000	0.000	0.000	0.000
58	A	66	GLU	-1	-0.928	-0.946	23.901	-11.783	-11.783	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.031	-0.021	23.024	-0.495	-0.495	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.020	-0.002	19.717	-0.765	-0.765	0.000	0.000	0.000	0.000
61	A	69	MET	0	-0.002	0.014	19.915	-0.440	-0.440	0.000	0.000	0.000	0.000
62	A	70	PRO	0	0.050	0.021	18.759	0.309	0.309	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.059	0.018	21.239	0.651	0.651	0.000	0.000	0.000	0.000
64	A	72	ALA	0	-0.012	-0.014	22.294	0.582	0.582	0.000	0.000	0.000	0.000
65	A	73	ILE	0	0.040	0.037	22.368	0.497	0.497	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.008	-0.013	24.461	0.973	0.973	0.000	0.000	0.000	0.000
67	A	75	LYS	1	0.819	0.904	27.218	11.030	11.030	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.001	-0.019	26.833	0.206	0.206	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.068	0.047	25.996	0.390	0.390	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.036	-0.022	26.077	0.323	0.323	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.041	0.024	29.606	0.422	0.422	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.015	-0.018	29.973	-0.306	-0.306	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.067	0.028	30.850	0.308	0.308	0.000	0.000	0.000	0.000
74	A	82	GLY	0	0.034	0.024	31.891	0.287	0.287	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.036	0.001	31.203	-0.353	-0.353	0.000	0.000	0.000	0.000
76	A	84	GLN	0	0.021	-0.011	27.173	-0.169	-0.169	0.000	0.000	0.000	0.000
77	A	85	GLY	0	-0.054	-0.019	26.600	-0.476	-0.476	0.000	0.000	0.000	0.000
78	A	86	LEU	0	-0.027	0.010	27.680	0.019	0.019	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.699	-0.850	26.484	-12.349	-12.349	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.026	0.006	29.658	0.344	0.344	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.807	-0.899	32.257	-8.405	-8.405	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.015	-0.010	33.558	0.321	0.321	0.000	0.000	0.000	0.000
83	A	91	HIS	0	-0.039	-0.010	30.969	0.257	0.257	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.913	0.946	32.635	9.462	9.462	0.000	0.000	0.000	0.000
85	A	93	HIS	0	-0.048	-0.029	36.048	0.097	0.097	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.851	0.902	34.857	9.115	9.115	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.783	0.870	32.747	9.580	9.580	0.000	0.000	0.000	0.000
88	A	96	GLN	0	0.038	0.014	36.730	0.086	0.086	0.000	0.000	0.000	0.000
89	A	97	MET	0	-0.047	0.000	38.768	0.250	0.250	0.000	0.000	0.000	0.000
90	A	98	PHE	0	-0.045	-0.026	36.389	0.117	0.117	0.000	0.000	0.000	0.000
91	A	99	MET	0	-0.005	0.005	38.136	0.036	0.036	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.001	0.008	40.843	0.144	0.144	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.050	-0.027	41.542	0.189	0.189	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.084	-0.029	39.134	0.139	0.139	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.014	-0.002	43.828	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.047	0.017	47.267	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.865	-0.927	48.395	-6.271	-6.271	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.852	0.938	47.646	6.573	6.573	0.000	0.000	0.000	0.000
99	A	107	VAL	0	0.058	0.035	43.764	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.951	0.975	46.266	5.983	5.983	0.000	0.000	0.000	0.000
101	A	109	ALA	0	-0.021	-0.010	49.234	0.060	0.060	0.000	0.000	0.000	0.000
102	A	110	LEU	0	0.009	0.008	43.112	0.052	0.052	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.021	0.012	46.619	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	112	GLN	0	0.008	-0.007	47.703	0.068	0.068	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.011	-0.002	49.391	0.078	0.078	0.000	0.000	0.000	0.000
106	A	114	PHE	0	0.016	0.005	44.062	0.019	0.019	0.000	0.000	0.000	0.000
107	A	115	GLU	-1	-0.796	-0.876	48.124	-6.036	-6.036	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.025	-0.015	50.604	0.077	0.077	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.807	-0.909	49.101	-6.172	-6.172	0.000	0.000	0.000	0.000
110	A	118	TRP	0	-0.014	-0.026	44.658	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	119	ARG	1	0.823	0.876	49.802	5.893	5.893	0.000	0.000	0.000	0.000
112	A	120	ARG	1	0.826	0.900	52.862	6.061	6.061	0.000	0.000	0.000	0.000
113	A	121	ALA	0	0.004	0.018	49.435	0.052	0.052	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.024	0.021	51.121	0.023	0.023	0.000	0.000	0.000	0.000
115	A	123	PRO	0	0.020	0.005	52.664	0.022	0.022	0.000	0.000	0.000	0.000
116	A	124	GLY	0	-0.052	-0.024	52.940	0.083	0.083	0.000	0.000	0.000	0.000
117	A	125	TRP	0	0.006	-0.015	46.920	0.012	0.012	0.000	0.000	0.000	0.000
118	A	126	THR	0	-0.017	-0.032	51.574	0.009	0.009	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.872	0.935	54.916	5.720	5.720	0.000	0.000	0.000	0.000
120	A	128	LYS	1	0.811	0.911	47.301	6.726	6.726	0.000	0.000	0.000	0.000
121	A	129	GLY	0	0.013	0.035	52.228	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.857	-0.920	46.401	-6.800	-6.800	0.000	0.000	0.000	0.000
123	A	131	ILE	0	-0.032	-0.017	45.961	0.013	0.013	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.033	0.031	39.543	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	133	PHE	0	0.026	-0.003	41.412	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.010	-0.037	33.479	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.836	-0.922	38.665	-8.293	-8.293	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.809	-0.891	40.675	-6.813	-6.813	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.007	0.009	40.491	0.110	0.110	0.000	0.000	0.000	0.000
130	A	138	HIS	0	0.002	-0.003	36.160	0.026	0.026	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.819	-0.892	41.319	-6.662	-6.662	0.000	0.000	0.000	0.000
132	A	140	PRO	0	0.016	0.013	44.869	0.061	0.061	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.004	0.009	39.821	0.074	0.074	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.023	-0.030	42.302	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.769	0.872	43.794	6.386	6.386	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.027	0.024	46.141	0.080	0.080	0.000	0.000	0.000	0.000
137	A	145	VAL	0	-0.020	-0.012	41.514	0.063	0.063	0.000	0.000	0.000	0.000
138	A	146	CYS	0	-0.039	-0.016	44.742	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	147	ALA	0	0.032	0.021	46.488	0.071	0.071	0.000	0.000	0.000	0.000
140	A	148	TRP	0	-0.062	-0.036	43.248	0.064	0.064	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.011	-0.010	44.611	0.029	0.029	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.017	0.013	46.643	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.035	-0.008	45.117	0.045	0.045	0.000	0.000	0.000	0.000
144	A	152	PRO	0	-0.016	0.002	48.577	0.035	0.035	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.010	-0.024	46.839	-0.144	-0.144	0.000	0.000	0.000	0.000
146	A	154	PRO	0	0.012	0.017	50.325	0.078	0.078	0.000	0.000	0.000	0.000
147	A	155	ASP	-1	-0.830	-0.912	51.324	-6.073	-6.073	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.884	-0.944	52.070	-6.067	-6.067	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.877	-0.944	48.525	-6.678	-6.678	0.000	0.000	0.000	0.000
150	A	158	ALA	0	-0.016	0.002	47.313	-0.207	-0.207	0.000	0.000	0.000	0.000
151	A	159	GLY	0	0.094	0.044	45.908	-0.177	-0.177	0.000	0.000	0.000	0.000
152	A	160	ASN	0	-0.025	-0.013	44.298	-0.265	-0.265	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.786	0.873	42.871	6.889	6.889	0.000	0.000	0.000	0.000
154	A	162	ALA	0	0.039	0.040	41.481	-0.225	-0.225	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.007	0.002	39.964	-0.242	-0.242	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.843	-0.903	38.297	-7.890	-7.890	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.006	-0.016	36.968	-0.323	-0.323	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.792	0.891	35.437	8.322	8.322	0.000	0.000	0.000	0.000
159	A	167	ALA	0	-0.015	0.002	34.031	-0.368	-0.368	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.028	0.004	32.190	-0.424	-0.424	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.022	0.004	29.766	-0.462	-0.462	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.737	-0.817	29.348	-9.943	-9.943	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.029	-0.010	30.465	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	172	ALA	0	0.015	0.018	27.054	-0.228	-0.228	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.031	0.019	24.157	-0.423	-0.423	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.003	0.012	24.362	-0.201	-0.201	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.028	0.008	22.673	0.242	0.242	0.000	0.000	0.000	0.000
168	A	176	SER	0	0.019	0.015	24.729	0.314	0.314	0.000	0.000	0.000	0.000
169	A	177	PRO	0	0.048	0.004	28.252	-0.090	-0.090	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.895	0.947	30.311	10.232	10.232	0.000	0.000	0.000	0.000
171	A	179	HIS	0	0.072	0.049	25.204	0.090	0.090	0.000	0.000	0.000	0.000
172	A	180	LEU	0	-0.012	-0.018	29.065	0.030	0.030	0.000	0.000	0.000	0.000
173	A	181	TRP	0	0.020	0.013	31.621	0.199	0.199	0.000	0.000	0.000	0.000
174	A	182	SER	0	0.001	-0.018	30.219	0.103	0.103	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.899	0.929	25.081	12.132	12.132	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.095	-0.036	32.217	0.154	0.154	0.000	0.000	0.000	0.000
177	A	185	ALA	0	0.040	0.019	35.217	0.225	0.225	0.000	0.000	0.000	0.000
178	A	186	ARG	1	0.807	0.895	31.920	9.900	9.900	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.901	0.952	33.970	9.300	9.300	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.818	0.892	37.240	7.759	7.759	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.025	0.017	37.726	0.218	0.218	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.779	-0.876	35.556	-8.961	-8.961	0.000	0.000	0.000	0.000
183	A	191	ALA	0	-0.018	-0.021	38.894	0.195	0.195	0.000	0.000	0.000	0.000
184	A	192	TRP	0	-0.014	-0.010	42.014	0.119	0.119	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.056	0.022	40.983	0.164	0.164	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.917	0.969	42.095	7.610	7.610	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.967	0.985	43.793	7.127	7.127	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.010	0.009	46.101	0.169	0.169	0.000	0.000	0.000	0.000
189	A	197	ILE	0	0.011	0.007	43.496	0.122	0.122	0.000	0.000	0.000	0.000
190	A	198	GLU	-1	-0.907	-0.975	46.742	-6.846	-6.846	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.023	0.008	49.177	0.131	0.131	0.000	0.000	0.000	0.000
192	A	200	ILE	0	-0.034	-0.012	48.399	0.118	0.118	0.000	0.000	0.000	0.000
193	A	201	ARG	1	0.754	0.853	44.617	7.113	7.113	0.000	0.000	0.000	0.000
194	A	202	ALA	0	-0.038	-0.013	51.966	0.088	0.088	0.000	0.000	0.000	0.000
195	A	203	GLY	0	-0.001	0.010	54.688	0.123	0.123	0.000	0.000	0.000	0.000
196	A	204	SER	0	-0.037	-0.016	55.258	0.061	0.061	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.038	-0.013	50.975	0.028	0.028	0.000	0.000	0.000	0.000
198	A	206	GLY	0	0.028	0.017	54.108	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	207	SER	0	-0.042	-0.036	50.791	0.036	0.036	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.039	0.018	52.909	0.033	0.033	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.035	0.013	51.960	-0.139	-0.139	0.000	0.000	0.000	0.000
202	A	210	GLY	0	0.030	0.030	50.653	-0.090	-0.090	0.000	0.000	0.000	0.000
203	A	211	THR	0	-0.067	-0.054	48.669	-0.120	-0.120	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.060	0.024	43.301	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	213	ALA	0	0.011	0.001	44.967	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	214	TYR	0	0.015	0.015	46.335	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	215	ALA	0	0.013	0.002	45.611	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	216	ILE	0	-0.018	-0.016	40.588	-0.081	-0.081	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.048	-0.016	43.920	-0.084	-0.084	0.000	0.000	0.000	0.000
210	A	218	TRP	0	0.020	0.002	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	HIS	0	0.010	0.009	41.424	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.832	0.918	44.839	6.454	6.454	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.805	-0.905	40.759	-7.786	-7.786	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.895	0.933	38.674	8.305	8.305	0.000	0.000	0.000	0.000
215	A	223	HIS	0	-0.038	-0.015	39.679	0.141	0.141	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.876	-0.923	44.787	-6.347	-6.347	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.851	-0.901	43.896	-6.989	-6.989	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.072	-0.035	44.730	-0.075	-0.075	0.000	0.000	0.000	0.000
219	A	227	LEU	0	0.005	0.019	39.305	-0.152	-0.152	0.000	0.000	0.000	0.000
220	A	228	SER	0	0.053	0.020	39.088	0.163	0.163	0.000	0.000	0.000	0.000
221	A	229	PRO	0	0.050	0.005	41.356	-0.125	-0.125	0.000	0.000	0.000	0.000
222	A	230	HIS	0	-0.058	-0.017	35.506	0.166	0.166	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.012	0.011	35.903	-0.163	-0.163	0.000	0.000	0.000	0.000
224	A	232	ALA	0	0.041	0.021	37.910	-0.099	-0.099	0.000	0.000	0.000	0.000
225	A	233	ALA	0	0.010	0.010	39.572	0.033	0.033	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.043	-0.027	33.382	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.738	-0.853	34.924	-9.372	-9.372	0.000	0.000	0.000	0.000
228	A	236	LEU	0	0.034	0.024	37.392	0.020	0.020	0.000	0.000	0.000	0.000
229	A	237	VAL	0	-0.015	-0.015	35.529	0.014	0.014	0.000	0.000	0.000	0.000
230	A	238	ASN	0	-0.047	-0.021	32.542	-0.310	-0.310	0.000	0.000	0.000	0.000
231	A	239	VAL	0	0.016	0.024	35.676	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.022	-0.016	38.823	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	241	ARG	1	0.901	0.944	31.401	9.787	9.787	0.000	0.000	0.000	0.000
234	A	242	PRO	0	-0.037	-0.013	33.389	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	243	THR	0	0.036	0.000	34.996	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	244	VAL	0	-0.020	-0.002	37.861	0.097	0.097	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.000	-0.006	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	ILE	0	0.005	0.013	34.807	-0.159	-0.159	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.041	0.024	36.966	0.062	0.062	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.018	0.006	31.224	0.081	0.081	0.000	0.000	0.000	0.000
241	A	249	TYR	0	0.065	0.016	31.423	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	250	ILE	0	-0.004	0.004	35.726	0.128	0.128	0.000	0.000	0.000	0.000
243	A	251	THR	0	-0.001	-0.014	36.282	0.198	0.198	0.000	0.000	0.000	0.000
244	A	252	PHE	0	-0.016	-0.019	30.592	0.067	0.067	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.018	0.007	36.396	0.063	0.063	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.002	-0.003	39.735	0.134	0.134	0.000	0.000	0.000	0.000
247	A	255	HIS	0	0.017	0.006	35.297	0.126	0.126	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.034	0.027	37.818	0.079	0.079	0.000	0.000	0.000	0.000
249	A	257	LEU	0	-0.046	-0.024	39.248	0.132	0.132	0.000	0.000	0.000	0.000
250	A	258	GLN	0	-0.038	-0.012	41.495	0.216	0.216	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.055	-0.042	38.033	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	260	CYS	0	-0.013	0.019	39.003	-0.092	-0.092	0.000	0.000	0.000	0.000
253	A	261	SER	0	0.025	0.014	40.840	0.144	0.144	0.000	0.000	0.000	0.000
254	A	262	GLY	0	-0.002	-0.006	44.056	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	263	ILE	0	0.010	0.004	41.357	0.127	0.127	0.000	0.000	0.000	0.000
256	A	264	ARG	1	0.942	0.951	44.820	6.750	6.750	0.000	0.000	0.000	0.000
257	A	265	ALA	0	-0.009	0.003	47.398	0.099	0.099	0.000	0.000	0.000	0.000
258	A	266	ALA	0	0.027	0.016	46.851	0.104	0.104	0.000	0.000	0.000	0.000
259	A	267	LEU	0	-0.027	-0.024	43.997	0.072	0.072	0.000	0.000	0.000	0.000
260	A	268	VAL	0	-0.028	0.006	48.428	0.057	0.057	0.000	0.000	0.000	0.000
261	A	269	GLN	0	-0.027	-0.011	51.989	0.168	0.168	0.000	0.000	0.000	0.000
262	A	270	GLN	0	-0.036	-0.015	49.051	0.091	0.091	0.000	0.000	0.000	0.000
263	A	271	PRO	0	0.017	-0.003	49.843	-0.136	-0.136	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-0.813	-0.891	48.253	-6.616	-6.616	0.000	0.000	0.000	0.000
265	A	273	TYR	0	-0.031	-0.044	43.724	-0.203	-0.203	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.019	0.003	44.298	-0.194	-0.194	0.000	0.000	0.000	0.000
267	A	275	GLU	-1	-0.875	-0.936	43.057	-7.155	-7.155	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.002	0.004	40.906	-0.211	-0.211	0.000	0.000	0.000	0.000
269	A	277	PHE	0	0.002	0.006	39.530	-0.252	-0.252	0.000	0.000	0.000	0.000
270	A	278	VAL	0	-0.014	-0.010	38.819	-0.224	-0.224	0.000	0.000	0.000	0.000
271	A	279	GLN	0	0.104	0.059	36.397	-0.417	-0.417	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.644	-0.782	34.849	-9.380	-9.380	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.088	-0.035	34.260	-0.293	-0.293	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.744	0.823	32.788	8.818	8.818	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.676	0.838	29.772	9.525	9.525	0.000	0.000	0.000	0.000
276	A	284	PHE	0	-0.003	-0.005	29.425	-0.422	-0.422	0.000	0.000	0.000	0.000
277	A	285	TYR	0	-0.016	-0.020	29.546	-0.323	-0.323	0.000	0.000	0.000	0.000
278	A	286	PRO	0	-0.048	-0.005	25.598	-0.158	-0.158	0.000	0.000	0.000	0.000
279	A	287	PHE	0	0.041	0.003	26.988	0.220	0.220	0.000	0.000	0.000	0.000
280	A	288	PHE	0	0.018	0.016	23.732	-0.237	-0.237	0.000	0.000	0.000	0.000
281	A	289	PRO	0	-0.034	-0.003	20.411	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	ALA	0	0.061	0.012	18.355	-0.217	-0.217	0.000	0.000	0.000	0.000
283	A	291	VAL	0	-0.042	-0.005	20.308	0.397	0.397	0.000	0.000	0.000	0.000
284	A	292	VAL	0	-0.034	-0.014	16.585	-0.695	-0.695	0.000	0.000	0.000	0.000
285	A	293	ALA	0	-0.019	-0.012	17.972	1.014	1.014	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.754	0.861	17.403	13.584	13.584	0.000	0.000	0.000	0.000
287	A	295	ALA	0	0.042	0.025	17.406	0.858	0.858	0.000	0.000	0.000	0.000
288	A	296	SER	0	0.002	-0.008	19.088	-0.523	-0.523	0.000	0.000	0.000	0.000
289	A	297	GLN	0	-0.015	-0.015	21.078	0.522	0.522	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.863	-0.924	18.001	-17.764	-17.764	0.000	0.000	0.000	0.000
291	A	299	PHE	0	-0.049	-0.026	18.785	0.905	0.905	0.000	0.000	0.000	0.000
292	A	300	GLU	-1	-0.952	-0.976	17.948	-17.075	-17.075	0.000	0.000	0.000	0.000
293	A	301	TRP	0	0.005	-0.018	17.202	0.807	0.807	0.000	0.000	0.000	0.000
294	A	302	GLU	-1	-0.877	-0.951	17.755	-14.684	-14.684	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.016	0.019	17.454	-0.554	-0.554	0.000	0.000	0.000	0.000
296	A	304	MET	0	-0.095	-0.017	11.014	-1.274	-1.274	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.038	0.014	12.702	1.232	1.232	0.000	0.000	0.000	0.000
298	A	306	PHE	0	-0.033	-0.033	13.238	-2.089	-2.089	0.000	0.000	0.000	0.000
299	A	307	PRO	0	-0.008	-0.007	12.468	0.652	0.652	0.000	0.000	0.000	0.000
300	A	308	GLU	-1	-0.867	-0.928	15.630	-15.019	-15.019	0.000	0.000	0.000	0.000
301	A	309	GLY	0	-0.030	-0.018	16.199	-0.951	-0.951	0.000	0.000	0.000	0.000
302	A	310	ARG	1	0.737	0.856	9.151	28.319	28.319	0.000	0.000	0.000	0.000
303	A	311	GLN	0	-0.026	-0.024	12.333	2.644	2.644	0.000	0.000	0.000	0.000
304	A	312	VAL	0	0.006	-0.001	12.943	-1.726	-1.726	0.000	0.000	0.000	0.000
305	A	313	VAL	0	-0.021	-0.021	13.244	0.938	0.938	0.000	0.000	0.000	0.000
306	A	314	LEU	0	0.016	0.024	15.804	-0.629	-0.629	0.000	0.000	0.000	0.000
307	A	315	ASP	-1	-0.768	-0.907	17.517	-15.045	-15.045	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.027	0.011	19.310	0.380	0.380	0.000	0.000	0.000	0.000
309	A	317	TYR	0	0.017	0.011	22.296	0.320	0.320	0.000	0.000	0.000	0.000
310	A	318	GLY	0	0.015	-0.021	20.849	0.398	0.398	0.000	0.000	0.000	0.000
311	A	319	SER	0	-0.030	-0.041	21.926	-0.059	-0.059	0.000	0.000	0.000	0.000
312	A	320	ASN	0	0.028	0.010	23.928	0.422	0.422	0.000	0.000	0.000	0.000
313	A	321	HIS	0	-0.014	-0.003	24.869	0.474	0.474	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.887	-0.950	23.557	-13.094	-13.094	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.023	0.006	25.307	0.454	0.454	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.036	-0.014	26.142	0.404	0.404	0.000	0.000	0.000	0.000
317	A	325	THR	0	-0.057	-0.019	27.401	0.232	0.232	0.000	0.000	0.000	0.000
318	A	326	TRP	0	0.000	-0.018	28.148	0.535	0.535	0.000	0.000	0.000	0.000
319	A	327	ALA	0	-0.013	0.012	30.864	0.322	0.322	0.000	0.000	0.000	0.000
320	A	328	ASP	-1	-0.810	-0.864	31.068	-9.036	-9.036	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.009	0.018	27.609	0.212	0.212	0.000	0.000	0.000	0.000
322	A	330	GLN	0	-0.014	-0.024	29.367	-0.269	-0.269	0.000	0.000	0.000	0.000
323	A	331	GLU	-1	-0.857	-0.909	30.705	-8.761	-8.761	0.000	0.000	0.000	0.000
324	A	332	PHE	0	-0.023	-0.020	34.288	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.851	0.872	36.062	8.579	8.579	0.000	0.000	0.000	0.000
326	A	334	PRO	0	0.030	0.015	38.231	-0.090	-0.090	0.000	0.000	0.000	0.000
327	A	335	GLU	-1	-0.830	-0.910	39.881	-7.410	-7.410	0.000	0.000	0.000	0.000
328	A	336	ARG	1	0.744	0.856	34.125	9.192	9.192	0.000	0.000	0.000	0.000
329	A	337	PHE	0	0.011	-0.007	33.794	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	338	ARG	1	0.787	0.879	39.059	6.960	6.960	0.000	0.000	0.000	0.000
331	A	339	ALA	0	-0.032	-0.010	39.384	0.161	0.161	0.000	0.000	0.000	0.000
332	A	340	TRP	0	-0.056	-0.017	33.547	-0.032	-0.032	0.000	0.000	0.000	0.000
333	A	341	ASP	-1	-0.833	-0.938	35.475	-8.692	-8.692	0.000	0.000	0.000	0.000
334	A	342	GLU	-1	-0.991	-1.001	37.051	-7.636	-7.636	0.000	0.000	0.000	0.000
335	A	343	ASP	-1	-0.821	-0.876	31.296	-10.061	-10.061	0.000	0.000	0.000	0.000
336	A	344	SER	0	-0.023	-0.012	31.391	-0.056	-0.056	0.000	0.000	0.000	0.000
337	A	345	PHE	0	-0.031	-0.032	27.178	-0.359	-0.359	0.000	0.000	0.000	0.000
338	A	346	ASN	0	-0.018	-0.009	27.193	-0.477	-0.477	0.000	0.000	0.000	0.000
339	A	347	PHE	0	0.001	0.007	28.858	-0.158	-0.158	0.000	0.000	0.000	0.000
340	A	348	ILE	0	0.000	0.007	23.793	0.106	0.106	0.000	0.000	0.000	0.000
341	A	349	PRO	0	-0.041	-0.004	27.194	-0.404	-0.404	0.000	0.000	0.000	0.000
342	A	350	GLN	0	-0.033	-0.065	28.876	0.095	0.095	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.002	0.008	26.528	0.117	0.117	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.038	0.000	27.555	0.240	0.240	0.000	0.000	0.000	0.000
345	A	353	GLY	0	-0.016	-0.012	28.589	-0.093	-0.093	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.796	-0.905	30.378	-8.568	-8.568	0.000	0.000	0.000	0.000
347	A	355	HIS	0	-0.031	-0.026	32.779	-0.134	-0.134	0.000	0.000	0.000	0.000
348	A	356	TYR	0	-0.007	-0.003	35.084	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	357	LEU	0	-0.022	-0.027	33.900	-0.055	-0.055	0.000	0.000	0.000	0.000
350	A	358	GLY	0	0.039	0.029	30.512	-0.302	-0.302	0.000	0.000	0.000	0.000
351	A	359	HIS	0	-0.080	-0.058	27.265	0.277	0.277	0.000	0.000	0.000	0.000
352	A	360	ARG	1	0.831	0.950	29.303	9.558	9.558	0.000	0.000	0.000	0.000
353	A	361	CYS	-1	-0.818	-0.824	30.700	-9.153	-9.153	0.000	0.000	0.000	0.000
354	A	362	PRO	0	0.018	-0.009	32.575	0.196	0.196	0.000	0.000	0.000	0.000
355	A	363	GLY	0	0.038	-0.026	35.405	0.280	0.280	0.000	0.000	0.000	0.000
356	A	364	GLU	-1	-0.755	-0.845	33.976	-9.135	-9.135	0.000	0.000	0.000	0.000
357	A	365	TRP	0	0.051	0.025	36.732	0.097	0.097	0.000	0.000	0.000	0.000
358	A	366	ILE	0	0.009	0.004	39.801	0.186	0.186	0.000	0.000	0.000	0.000
359	A	367	VAL	0	-0.029	-0.012	35.267	0.124	0.124	0.000	0.000	0.000	0.000
360	A	368	LEU	0	0.017	0.006	37.773	0.132	0.132	0.000	0.000	0.000	0.000
361	A	369	ALA	0	-0.019	-0.001	40.294	0.168	0.168	0.000	0.000	0.000	0.000
362	A	370	ILE	0	-0.007	-0.009	41.316	0.160	0.160	0.000	0.000	0.000	0.000
363	A	371	MET	0	-0.040	-0.013	36.483	0.032	0.032	0.000	0.000	0.000	0.000
364	A	372	LYS	1	0.883	0.934	41.477	7.184	7.184	0.000	0.000	0.000	0.000
365	A	373	VAL	0	-0.022	-0.001	44.699	0.134	0.134	0.000	0.000	0.000	0.000
366	A	374	ALA	0	0.005	-0.003	42.865	0.111	0.111	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.008	-0.007	43.608	0.072	0.072	0.000	0.000	0.000	0.000
368	A	376	HIS	0	0.050	0.035	45.286	0.074	0.074	0.000	0.000	0.000	0.000
369	A	377	LEU	0	0.002	0.000	48.281	0.121	0.121	0.000	0.000	0.000	0.000
370	A	378	LEU	0	-0.031	-0.012	43.791	0.101	0.101	0.000	0.000	0.000	0.000
371	A	379	VAL	0	-0.040	-0.015	47.521	0.003	0.003	0.000	0.000	0.000	0.000
372	A	380	ASN	0	0.000	-0.012	50.164	0.156	0.156	0.000	0.000	0.000	0.000
373	A	381	ALA	0	-0.035	-0.004	52.423	0.119	0.119	0.000	0.000	0.000	0.000
374	A	382	MET	0	-0.026	0.016	47.831	0.088	0.088	0.000	0.000	0.000	0.000
375	A	383	ARG	1	0.785	0.893	52.026	5.823	5.823	0.000	0.000	0.000	0.000
376	A	384	TYR	0	0.035	-0.005	45.360	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	385	ASP	-1	-0.819	-0.879	50.249	-6.055	-6.055	0.000	0.000	0.000	0.000
378	A	386	VAL	0	-0.027	-0.030	43.707	-0.115	-0.115	0.000	0.000	0.000	0.000
379	A	387	PRO	0	-0.046	-0.004	45.425	0.055	0.055	0.000	0.000	0.000	0.000
380	A	388	ASP	-1	-0.862	-0.925	44.176	-7.109	-7.109	0.000	0.000	0.000	0.000
381	A	389	GLN	0	-0.032	-0.012	40.220	-0.198	-0.198	0.000	0.000	0.000	0.000
382	A	390	ASP	-1	-0.789	-0.864	34.289	-9.285	-9.285	0.000	0.000	0.000	0.000
383	A	391	LEU	0	0.030	0.013	36.490	-0.151	-0.151	0.000	0.000	0.000	0.000
384	A	392	SER	0	-0.026	-0.035	32.180	-0.296	-0.296	0.000	0.000	0.000	0.000
385	A	393	ILE	0	0.008	-0.004	28.600	-0.068	-0.068	0.000	0.000	0.000	0.000
386	A	394	ASP	-1	-0.881	-0.950	26.779	-11.747	-11.747	0.000	0.000	0.000	0.000
387	A	395	PHE	0	-0.007	-0.025	23.262	-0.037	-0.037	0.000	0.000	0.000	0.000
388	A	396	ALA	0	0.024	0.011	22.377	-0.646	-0.646	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.782	0.881	23.427	9.996	9.996	0.000	0.000	0.000	0.000
390	A	398	LEU	0	-0.003	0.015	20.949	-0.158	-0.158	0.000	0.000	0.000	0.000
391	A	399	PRO	0	-0.057	-0.031	25.636	0.112	0.112	0.000	0.000	0.000	0.000
392	A	400	ALA	0	0.061	0.029	26.516	0.217	0.217	0.000	0.000	0.000	0.000
393	A	401	LEU	0	-0.005	-0.001	28.233	0.321	0.321	0.000	0.000	0.000	0.000
394	A	402	PRO	0	-0.008	0.005	31.394	-0.241	-0.241	0.000	0.000	0.000	0.000
395	A	403	LYS	1	0.837	0.919	29.501	10.323	10.323	0.000	0.000	0.000	0.000
396	A	404	SER	0	-0.048	-0.028	33.974	-0.035	-0.035	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.010	-0.004	36.238	0.171	0.171	0.000	0.000	0.000	0.000
398	A	406	PHE	0	-0.054	-0.032	37.473	0.115	0.115	0.000	0.000	0.000	0.000
399	A	407	VAL	0	0.025	0.017	40.037	0.122	0.122	0.000	0.000	0.000	0.000
400	A	408	MET	0	-0.026	0.002	43.173	0.087	0.087	0.000	0.000	0.000	0.000
401	A	409	ARG	1	0.849	0.882	46.501	6.574	6.574	0.000	0.000	0.000	0.000
402	A	410	ASN	0	-0.030	-0.022	50.075	0.025	0.025	0.000	0.000	0.000	0.000
403	A	411	VAL	0	0.029	0.029	49.043	0.061	0.061	0.000	0.000	0.000	0.000
404	A	412	HIS	0	-0.032	-0.018	52.347	0.151	0.151	0.000	0.000	0.000	0.000
405	A	413	ILE	0	-0.025	-0.023	52.613	-0.083	-0.083	0.000	0.000	0.000	0.000
406	A	414	GLY	0	-0.010	0.001	55.725	0.043	0.043	0.000	0.000	0.000	0.000
407	A	415	GLY	-1	-0.845	-0.890	57.331	-5.518	-5.518	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLY)