FMO DATABASE

FMODB ID: YR292

Calculation Name: 6GK5-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: 6GK5

Chain ID: A

ChEMBL ID:

UniProt ID: A9ERX9

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	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7308338.453703
FMO2-HF: Nuclear repulsion	7149624.386287
FMO2-HF: Total energy	-158714.067416
FMO2-MP2: Total energy	-159181.100813

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:6:ALA)

Summations of interaction energy for fragment #1(A:6:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-33.325	-27.414	1.766	-3.299	-4.376	-0.033

Interaction energy analysis for fragmet #1(A:6:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.912

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	8	PRO	0	0.074	0.048	2.465	4.957	6.990	0.594	-0.973	-1.655	-0.005
4	A	9	GLU	-1	-0.735	-0.869	5.269	-43.014	-42.950	-0.001	-0.010	-0.053	0.000
28	A	33	HIS	0	-0.014	-0.007	4.498	-8.592	-8.504	-0.001	-0.006	-0.080	0.000
29	A	34	ARG	1	0.795	0.880	4.651	37.043	37.165	-0.001	-0.039	-0.081	0.000
30	A	35	LEU	0	-0.037	-0.015	2.480	-24.298	-20.836	1.176	-2.256	-2.381	-0.028
31	A	36	VAL	0	-0.019	-0.022	4.186	5.102	5.244	-0.001	-0.015	-0.126	0.000
5	A	10	LEU	0	-0.020	0.009	7.545	4.073	4.073	0.000	0.000	0.000	0.000
6	A	11	PHE	0	0.014	-0.016	5.208	2.280	2.280	0.000	0.000	0.000	0.000
7	A	12	HIS	0	0.001	0.023	9.191	2.365	2.365	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.055	0.009	12.517	0.375	0.375	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.010	0.009	16.211	0.208	0.208	0.000	0.000	0.000	0.000
10	A	15	SER	0	-0.023	-0.032	12.067	1.261	1.261	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.793	0.893	12.313	22.183	22.183	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.044	0.031	16.241	0.542	0.542	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.898	-0.949	17.922	-15.109	-15.109	0.000	0.000	0.000	0.000
14	A	19	PRO	0	-0.030	-0.003	13.691	-1.247	-1.247	0.000	0.000	0.000	0.000
15	A	20	HIS	0	-0.023	-0.024	13.282	-2.783	-2.783	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.052	0.020	14.565	-0.643	-0.643	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.037	-0.014	8.609	-1.495	-1.495	0.000	0.000	0.000	0.000
18	A	23	TYR	0	0.032	-0.030	9.702	-3.488	-3.488	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.010	0.004	11.382	-0.375	-0.375	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.856	0.912	6.958	36.460	36.460	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.031	-0.012	5.556	-0.720	-0.720	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.842	0.939	8.218	19.765	19.765	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.007	-0.003	11.582	1.057	1.057	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.027	-0.014	7.422	0.696	0.696	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.011	-0.013	8.812	-0.857	-0.857	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.794	0.885	9.673	20.293	20.293	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.018	0.004	9.504	0.646	0.646	0.000	0.000	0.000	0.000
32	A	37	HIS	0	0.063	0.038	6.162	-1.223	-1.223	0.000	0.000	0.000	0.000
33	A	38	PRO	0	-0.003	-0.007	8.661	0.855	0.855	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.845	0.900	10.193	18.755	18.755	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.013	0.006	12.655	1.095	1.095	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.827	-0.877	10.025	-21.573	-21.573	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.016	0.017	10.897	0.321	0.321	0.000	0.000	0.000	0.000
38	A	43	PRO	0	-0.020	-0.003	7.915	-2.297	-2.297	0.000	0.000	0.000	0.000
39	A	44	ILE	0	0.009	0.008	7.507	3.527	3.527	0.000	0.000	0.000	0.000
40	A	45	TRP	0	-0.012	-0.030	7.021	-7.121	-7.121	0.000	0.000	0.000	0.000
41	A	46	VAL	0	0.007	-0.001	7.505	3.543	3.543	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.019	0.019	9.136	-2.138	-2.138	0.000	0.000	0.000	0.000
43	A	48	VAL	0	0.023	-0.006	9.380	0.728	0.728	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.851	0.936	12.328	23.175	23.175	0.000	0.000	0.000	0.000
45	A	50	TYR	0	-0.026	-0.035	15.321	0.107	0.107	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.806	-0.897	18.823	-14.062	-14.062	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.779	-0.862	15.338	-19.119	-19.119	0.000	0.000	0.000	0.000
48	A	53	CYS	0	-0.058	-0.022	15.815	-0.338	-0.338	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.007	-0.006	17.656	0.503	0.503	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.820	-0.902	20.103	-12.553	-12.553	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.015	-0.002	14.347	0.331	0.331	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.052	-0.029	18.621	0.292	0.292	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.766	0.859	21.242	13.260	13.260	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.816	-0.876	20.360	-14.298	-14.298	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.000	-0.012	22.786	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.772	0.871	18.902	15.666	15.666	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.087	-0.025	17.540	-0.533	-0.533	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.020	0.005	20.825	0.449	0.449	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.745	0.812	19.832	13.266	13.266	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.828	-0.908	22.722	-11.350	-11.350	0.000	0.000	0.000	0.000
61	A	66	PHE	0	0.002	-0.004	21.734	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.763	0.842	23.310	10.927	10.927	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.829	0.909	25.035	11.543	11.543	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.019	0.008	19.480	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	70	PRO	0	0.022	0.009	21.294	0.469	0.469	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.750	-0.869	22.490	-11.668	-11.668	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.952	-0.979	18.349	-15.953	-15.953	0.000	0.000	0.000	0.000
68	A	73	VAL	0	0.039	0.017	17.056	-0.418	-0.418	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.790	0.858	18.613	11.324	11.324	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.787	0.869	20.778	11.295	11.295	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.844	0.929	12.368	19.533	19.533	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.022	-0.030	12.113	-0.496	-0.496	0.000	0.000	0.000	0.000
73	A	78	PHE	0	-0.004	0.003	17.330	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	79	PRO	0	0.034	0.037	19.214	0.800	0.800	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.004	0.001	22.108	0.483	0.483	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.011	0.002	23.501	0.541	0.541	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.814	-0.868	25.996	-10.872	-10.872	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.853	0.916	28.773	9.620	9.620	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.020	-0.024	27.590	0.225	0.225	0.000	0.000	0.000	0.000
80	A	85	THR	0	0.079	0.046	30.131	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	86	PHE	0	-0.050	-0.021	32.023	0.077	0.077	0.000	0.000	0.000	0.000
82	A	87	MET	0	-0.039	0.013	29.247	0.083	0.083	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.764	-0.854	27.041	-11.113	-11.113	0.000	0.000	0.000	0.000
84	A	89	GLN	0	0.038	0.033	28.726	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	90	HIS	0	0.018	-0.015	26.141	0.545	0.545	0.000	0.000	0.000	0.000
86	A	91	MET	0	0.001	-0.002	29.180	-0.288	-0.288	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.014	0.001	23.456	-0.260	-0.260	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.825	-0.895	23.944	-13.458	-13.458	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.028	0.028	25.754	0.129	0.129	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.705	-0.838	25.362	-12.598	-12.598	0.000	0.000	0.000	0.000
91	A	96	PRO	0	-0.042	-0.017	28.208	0.377	0.377	0.000	0.000	0.000	0.000
92	A	97	PRO	0	0.038	0.017	31.364	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.794	-0.889	32.092	-9.049	-9.049	0.000	0.000	0.000	0.000
94	A	99	HIS	0	-0.002	-0.012	29.272	0.078	0.078	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.030	-0.029	31.543	0.014	0.014	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.744	0.824	34.396	8.736	8.736	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.031	0.018	32.653	0.184	0.184	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.839	0.900	29.645	10.242	10.242	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.037	-0.024	34.915	0.147	0.147	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.026	0.005	38.426	0.210	0.210	0.000	0.000	0.000	0.000
101	A	106	VAL	0	0.014	0.002	35.486	0.166	0.166	0.000	0.000	0.000	0.000
102	A	107	GLN	0	0.023	0.014	35.575	-0.175	-0.175	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.968	0.971	38.139	7.036	7.036	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.007	0.020	39.761	0.119	0.119	0.000	0.000	0.000	0.000
105	A	110	PHE	0	0.066	0.012	36.099	0.031	0.031	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.048	-0.018	37.864	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	112	PRO	0	0.063	-0.006	38.998	0.110	0.110	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.938	0.971	41.027	6.800	6.800	0.000	0.000	0.000	0.000
109	A	114	MET	0	-0.027	-0.001	42.078	0.248	0.248	0.000	0.000	0.000	0.000
110	A	115	MET	0	-0.027	0.007	37.983	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.780	-0.870	41.054	-7.637	-7.637	0.000	0.000	0.000	0.000
112	A	117	GLY	0	-0.032	-0.010	43.550	0.122	0.122	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.033	0.014	40.758	0.096	0.096	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.839	0.896	40.675	7.666	7.666	0.000	0.000	0.000	0.000
115	A	120	PRO	0	-0.003	-0.012	43.724	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.802	0.868	44.736	6.883	6.883	0.000	0.000	0.000	0.000
117	A	122	ILE	0	0.011	-0.006	39.342	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.047	-0.030	42.404	-0.186	-0.186	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.830	-0.905	44.438	-6.529	-6.529	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.038	-0.016	41.498	0.022	0.022	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.011	-0.007	41.164	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.826	-0.924	42.610	-6.945	-6.945	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.038	0.021	46.150	0.048	0.048	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.081	-0.039	40.045	0.019	0.019	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.014	-0.010	41.743	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.815	-0.896	44.798	-6.475	-6.475	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.030	0.000	45.290	0.099	0.099	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.065	-0.056	42.437	0.015	0.015	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.013	0.020	45.859	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.892	-0.936	48.287	-6.158	-6.158	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.818	0.916	44.297	7.060	7.060	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.970	0.978	45.838	6.534	6.534	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.931	0.986	38.291	7.891	7.891	0.000	0.000	0.000	0.000
134	A	139	MET	0	-0.022	-0.004	38.477	0.184	0.184	0.000	0.000	0.000	0.000
135	A	140	GLU	-1	-0.822	-0.912	32.843	-9.902	-9.902	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.029	0.025	32.713	0.093	0.093	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.005	0.000	28.754	0.091	0.091	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.069	-0.063	33.118	0.150	0.150	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.826	-0.906	35.455	-7.912	-7.912	0.000	0.000	0.000	0.000
140	A	145	PHE	0	-0.008	-0.007	36.560	0.162	0.162	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.017	0.002	32.865	0.029	0.029	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.003	-0.009	31.899	-0.146	-0.146	0.000	0.000	0.000	0.000
143	A	148	PRO	0	-0.034	-0.003	34.090	0.052	0.052	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.058	0.041	36.954	0.129	0.129	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.028	0.024	33.230	0.156	0.156	0.000	0.000	0.000	0.000
146	A	151	THR	0	-0.007	-0.034	34.474	0.170	0.170	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.023	-0.001	36.760	0.129	0.129	0.000	0.000	0.000	0.000
148	A	153	VAL	0	0.024	0.023	38.090	0.150	0.150	0.000	0.000	0.000	0.000
149	A	154	ILE	0	-0.015	-0.008	34.819	0.151	0.151	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.008	-0.002	37.935	0.070	0.070	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.788	-0.861	40.336	-6.999	-6.999	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.039	0.000	38.335	0.114	0.114	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.010	-0.020	36.434	0.083	0.083	0.000	0.000	0.000	0.000
154	A	159	GLY	0	0.034	0.022	41.130	0.119	0.119	0.000	0.000	0.000	0.000
155	A	160	LEU	0	-0.078	-0.036	37.899	0.083	0.083	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.004	-0.003	42.392	0.075	0.075	0.000	0.000	0.000	0.000
157	A	162	VAL	0	0.036	0.011	41.590	-0.180	-0.180	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.932	-0.957	41.630	-7.060	-7.060	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.790	-0.873	39.726	-7.619	-7.619	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.903	0.953	37.064	7.765	7.765	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.008	-0.005	35.982	-0.279	-0.279	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.800	0.887	35.357	7.629	7.629	0.000	0.000	0.000	0.000
163	A	168	PHE	0	0.056	0.029	33.784	-0.304	-0.304	0.000	0.000	0.000	0.000
164	A	169	ARG	1	0.961	1.007	31.094	9.305	9.305	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.869	0.919	30.139	8.572	8.572	0.000	0.000	0.000	0.000
166	A	171	TRP	0	-0.035	-0.032	29.659	-0.322	-0.322	0.000	0.000	0.000	0.000
167	A	172	THR	0	0.006	-0.010	27.554	-0.383	-0.383	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.808	0.882	25.439	11.311	11.311	0.000	0.000	0.000	0.000
169	A	174	ILE	0	-0.030	0.006	24.757	-0.375	-0.375	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.007	-0.017	24.254	-0.446	-0.446	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.041	-0.018	22.099	-0.426	-0.426	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.015	0.006	19.692	-0.730	-0.730	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.045	-0.014	17.530	0.218	0.218	0.000	0.000	0.000	0.000
174	A	179	ALA	0	-0.002	-0.017	16.835	-1.004	-1.004	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.844	0.896	13.009	20.439	20.439	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.904	-0.943	18.078	-14.509	-14.509	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.969	0.963	20.770	11.829	11.829	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.873	-0.939	23.736	-11.856	-11.856	0.000	0.000	0.000	0.000
179	A	184	PHE	0	-0.036	-0.005	21.734	0.224	0.224	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.017	-0.003	23.803	0.323	0.323	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.939	-0.967	26.101	-9.429	-9.429	0.000	0.000	0.000	0.000
182	A	187	ARG	1	0.924	0.965	22.549	12.615	12.615	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.017	0.008	26.207	0.190	0.190	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.020	-0.017	28.276	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.047	0.014	30.512	0.239	0.239	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.011	0.000	30.339	0.260	0.260	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.013	-0.002	29.566	0.146	0.146	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.848	-0.914	32.355	-8.544	-8.544	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.776	-0.870	35.564	-8.252	-8.252	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.006	0.003	34.025	0.218	0.218	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.023	0.009	35.972	0.204	0.204	0.000	0.000	0.000	0.000
192	A	197	ALA	0	-0.071	-0.045	37.582	0.232	0.232	0.000	0.000	0.000	0.000
193	A	198	TYR	0	-0.054	-0.054	38.524	0.149	0.149	0.000	0.000	0.000	0.000
194	A	199	PHE	0	0.046	0.014	38.224	0.143	0.143	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.965	0.986	39.625	7.791	7.791	0.000	0.000	0.000	0.000
196	A	201	ALA	0	-0.003	0.009	43.086	0.176	0.176	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.007	-0.004	40.601	0.164	0.164	0.000	0.000	0.000	0.000
198	A	203	ALA	0	0.012	0.007	43.143	0.131	0.131	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.828	-0.914	45.102	-6.176	-6.176	0.000	0.000	0.000	0.000
200	A	205	ALA	0	-0.047	-0.027	47.725	0.166	0.166	0.000	0.000	0.000	0.000
201	A	206	ARG	1	0.731	0.862	46.349	6.936	6.936	0.000	0.000	0.000	0.000
202	A	207	ARG	1	0.864	0.928	44.742	6.918	6.918	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.799	0.895	50.858	6.286	6.286	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.031	-0.015	52.315	0.142	0.142	0.000	0.000	0.000	0.000
205	A	210	PRO	0	0.008	0.020	50.545	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.870	0.920	49.253	6.446	6.446	0.000	0.000	0.000	0.000
207	A	212	ASP	-1	-0.917	-0.953	49.420	-6.525	-6.525	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.715	-0.822	44.971	-6.935	-6.935	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.001	-0.005	39.046	0.026	0.026	0.000	0.000	0.000	0.000
210	A	215	ILE	0	-0.018	-0.008	40.754	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	216	SER	0	0.008	-0.025	43.206	0.083	0.083	0.000	0.000	0.000	0.000
212	A	217	GLY	0	-0.022	-0.006	45.297	0.089	0.089	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.048	-0.033	39.061	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	219	LEU	0	0.019	0.015	43.093	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	220	LEU	0	-0.011	0.004	45.855	0.090	0.090	0.000	0.000	0.000	0.000
216	A	221	ALA	0	0.020	0.001	42.714	0.046	0.046	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.881	-0.949	43.218	-7.342	-7.342	0.000	0.000	0.000	0.000
218	A	223	GLU	-1	-0.841	-0.927	44.520	-6.490	-6.490	0.000	0.000	0.000	0.000
219	A	224	GLN	0	-0.055	-0.026	48.238	0.141	0.141	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-0.861	-0.932	45.753	-6.874	-6.874	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.044	-0.004	45.159	-0.174	-0.174	0.000	0.000	0.000	0.000
222	A	227	LYS	1	0.818	0.908	41.179	7.017	7.017	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.065	-0.024	38.142	-0.304	-0.304	0.000	0.000	0.000	0.000
224	A	229	SER	0	0.041	0.005	38.292	0.230	0.230	0.000	0.000	0.000	0.000
225	A	230	PRO	0	0.042	0.011	39.442	-0.171	-0.171	0.000	0.000	0.000	0.000
226	A	231	ALA	0	-0.004	0.000	35.480	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	232	GLU	-1	-0.756	-0.820	34.792	-8.897	-8.897	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.039	-0.001	35.999	-0.165	-0.165	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.012	-0.037	35.729	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	235	SER	0	-0.009	-0.017	31.762	-0.242	-0.242	0.000	0.000	0.000	0.000
231	A	236	MET	0	-0.029	0.002	32.439	-0.390	-0.390	0.000	0.000	0.000	0.000
232	A	237	VAL	0	-0.005	-0.005	34.169	-0.119	-0.119	0.000	0.000	0.000	0.000
233	A	238	PHE	0	0.007	0.004	27.669	-0.075	-0.075	0.000	0.000	0.000	0.000
234	A	239	LEU	0	-0.024	-0.009	27.943	-0.195	-0.195	0.000	0.000	0.000	0.000
235	A	240	LEU	0	-0.031	-0.026	30.561	-0.188	-0.188	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.019	0.022	33.244	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.004	0.005	27.062	-0.092	-0.092	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.014	-0.018	27.749	-0.203	-0.203	0.000	0.000	0.000	0.000
239	A	244	GLY	0	-0.018	0.004	28.759	-0.110	-0.110	0.000	0.000	0.000	0.000
240	A	245	HIS	0	-0.030	-0.035	30.815	0.206	0.206	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.764	-0.846	25.167	-12.144	-12.144	0.000	0.000	0.000	0.000
242	A	247	THR	0	-0.032	-0.038	25.463	-0.223	-0.223	0.000	0.000	0.000	0.000
243	A	248	THR	0	0.015	-0.013	27.080	-0.348	-0.348	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.038	-0.007	29.152	0.074	0.074	0.000	0.000	0.000	0.000
245	A	250	HIS	0	0.003	0.001	24.452	0.122	0.122	0.000	0.000	0.000	0.000
246	A	251	LEU	0	0.002	0.017	26.837	-0.177	-0.177	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.007	-0.003	27.916	0.093	0.093	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.011	0.005	28.225	0.129	0.129	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.020	-0.014	25.184	-0.148	-0.148	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.005	-0.001	27.137	-0.056	-0.056	0.000	0.000	0.000	0.000
251	A	256	MET	0	-0.009	-0.001	29.781	0.222	0.222	0.000	0.000	0.000	0.000
252	A	257	LEU	0	0.008	0.012	26.617	0.148	0.148	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.026	0.023	25.439	0.025	0.025	0.000	0.000	0.000	0.000
254	A	259	LEU	0	0.015	-0.003	29.380	0.187	0.187	0.000	0.000	0.000	0.000
255	A	260	LEU	0	-0.030	-0.017	33.039	0.180	0.180	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.032	-0.036	29.479	-0.086	-0.086	0.000	0.000	0.000	0.000
257	A	262	HIS	0	-0.064	-0.021	27.397	-0.233	-0.233	0.000	0.000	0.000	0.000
258	A	263	PRO	0	0.053	0.012	32.722	0.203	0.203	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.002	0.009	35.408	0.240	0.240	0.000	0.000	0.000	0.000
260	A	265	GLU	-1	-0.779	-0.864	31.986	-9.379	-9.379	0.000	0.000	0.000	0.000
261	A	266	ARG	1	0.803	0.893	35.341	8.262	8.262	0.000	0.000	0.000	0.000
262	A	267	ARG	1	0.805	0.869	37.279	7.474	7.474	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.800	0.867	34.453	9.186	9.186	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.003	0.010	36.621	0.101	0.101	0.000	0.000	0.000	0.000
265	A	270	ASP	-1	-0.824	-0.916	39.744	-7.770	-7.770	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.874	-0.899	42.746	-6.982	-6.982	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.883	-0.943	42.352	-7.337	-7.337	0.000	0.000	0.000	0.000
268	A	273	PRO	0	0.004	-0.005	41.658	-0.216	-0.216	0.000	0.000	0.000	0.000
269	A	274	GLY	0	-0.003	0.006	41.655	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	275	LEU	0	-0.032	-0.019	37.659	-0.191	-0.191	0.000	0.000	0.000	0.000
271	A	276	VAL	0	-0.007	0.000	36.868	-0.340	-0.340	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.018	-0.006	35.873	-0.240	-0.240	0.000	0.000	0.000	0.000
273	A	278	SER	0	-0.012	-0.037	33.765	-0.200	-0.200	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.025	0.011	32.277	-0.402	-0.402	0.000	0.000	0.000	0.000
275	A	280	VAL	0	-0.021	0.007	31.303	-0.395	-0.395	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.789	-0.851	29.492	-10.866	-10.866	0.000	0.000	0.000	0.000
277	A	282	GLU	-1	-0.670	-0.788	27.789	-12.301	-12.301	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.021	0.014	26.774	-0.519	-0.519	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.070	-0.033	25.331	-0.577	-0.577	0.000	0.000	0.000	0.000
280	A	285	ARG	1	0.667	0.803	22.878	12.408	12.408	0.000	0.000	0.000	0.000
281	A	286	CYS	0	-0.065	-0.022	22.141	-0.724	-0.724	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.763	-0.873	21.057	-16.300	-16.300	0.000	0.000	0.000	0.000
283	A	288	GLY	0	0.045	0.035	22.147	0.358	0.358	0.000	0.000	0.000	0.000
284	A	289	PRO	0	0.002	-0.005	20.695	-0.741	-0.741	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.038	0.004	19.769	-0.502	-0.502	0.000	0.000	0.000	0.000
286	A	291	GLU	-1	-0.698	-0.813	13.864	-22.046	-22.046	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.050	-0.033	10.791	-1.433	-1.433	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.010	0.004	15.236	0.990	0.990	0.000	0.000	0.000	0.000
289	A	294	THR	0	0.001	-0.006	16.279	-0.853	-0.853	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.004	0.008	13.633	-0.250	-0.250	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.904	0.968	15.883	16.323	16.323	0.000	0.000	0.000	0.000
292	A	297	TRP	0	0.006	0.001	15.937	-1.033	-1.033	0.000	0.000	0.000	0.000
293	A	298	SER	0	0.001	-0.005	17.648	1.012	1.012	0.000	0.000	0.000	0.000
294	A	299	LEU	0	0.002	-0.008	19.228	-0.461	-0.461	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.876	-0.923	21.683	-12.588	-12.588	0.000	0.000	0.000	0.000
296	A	301	ASP	-1	-0.875	-0.930	17.803	-17.863	-17.863	0.000	0.000	0.000	0.000
297	A	302	ILE	0	-0.041	-0.024	16.533	0.823	0.823	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.938	-0.954	16.227	-17.701	-17.701	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.006	-0.008	13.578	1.066	1.066	0.000	0.000	0.000	0.000
300	A	305	PHE	0	-0.023	-0.031	13.655	-1.427	-1.427	0.000	0.000	0.000	0.000
301	A	306	GLY	0	0.018	0.009	13.658	-0.986	-0.986	0.000	0.000	0.000	0.000
302	A	307	ALA	0	-0.015	0.004	10.693	-1.116	-1.116	0.000	0.000	0.000	0.000
303	A	308	ARG	1	0.984	0.994	12.571	21.713	21.713	0.000	0.000	0.000	0.000
304	A	309	VAL	0	-0.003	-0.001	11.647	-1.816	-1.816	0.000	0.000	0.000	0.000
305	A	310	PRO	0	-0.060	-0.033	11.904	1.526	1.526	0.000	0.000	0.000	0.000
306	A	311	ALA	0	0.051	0.033	14.854	-0.356	-0.356	0.000	0.000	0.000	0.000
307	A	312	GLY	0	-0.013	-0.006	17.158	-0.179	-0.179	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.777	-0.858	10.324	-28.946	-28.946	0.000	0.000	0.000	0.000
309	A	314	GLY	0	-0.012	-0.001	12.784	0.751	0.751	0.000	0.000	0.000	0.000
310	A	315	VAL	0	-0.013	-0.015	11.310	-2.760	-2.760	0.000	0.000	0.000	0.000
311	A	316	ALA	0	0.012	-0.002	12.075	1.542	1.542	0.000	0.000	0.000	0.000
312	A	317	ALA	0	0.034	0.021	12.623	-1.472	-1.472	0.000	0.000	0.000	0.000
313	A	318	GLY	0	0.056	0.021	12.879	0.422	0.422	0.000	0.000	0.000	0.000
314	A	319	LEU	0	-0.026	-0.014	13.704	0.263	0.263	0.000	0.000	0.000	0.000
315	A	320	LEU	0	0.005	0.020	15.818	0.514	0.514	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.017	0.008	13.063	0.241	0.241	0.000	0.000	0.000	0.000
317	A	322	ALA	0	0.025	0.010	15.038	0.609	0.609	0.000	0.000	0.000	0.000
318	A	323	ASN	0	0.030	0.008	17.642	0.880	0.880	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.870	0.925	17.778	16.408	16.408	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.773	-0.893	17.879	-17.368	-17.368	0.000	0.000	0.000	0.000
321	A	326	PRO	0	0.008	0.001	18.036	0.763	0.763	0.000	0.000	0.000	0.000
322	A	327	GLN	0	-0.044	-0.019	19.766	0.400	0.400	0.000	0.000	0.000	0.000
323	A	328	HIS	1	0.723	0.852	21.078	14.853	14.853	0.000	0.000	0.000	0.000
324	A	329	PHE	0	-0.035	-0.009	21.878	0.644	0.644	0.000	0.000	0.000	0.000
325	A	330	PRO	0	0.034	0.022	23.824	-0.421	-0.421	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.864	-0.938	25.250	-11.606	-11.606	0.000	0.000	0.000	0.000
327	A	332	PRO	0	0.000	0.016	20.716	0.233	0.233	0.000	0.000	0.000	0.000
328	A	333	ASP	-1	-0.828	-0.916	19.911	-16.327	-16.327	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.833	0.936	22.731	10.464	10.464	0.000	0.000	0.000	0.000
330	A	335	PHE	0	0.061	0.011	26.570	-0.062	-0.062	0.000	0.000	0.000	0.000
331	A	336	ASP	-1	-0.829	-0.914	28.082	-9.333	-9.333	0.000	0.000	0.000	0.000
332	A	337	ILE	0	-0.009	-0.007	31.144	-0.116	-0.116	0.000	0.000	0.000	0.000
333	A	338	GLY	0	-0.002	0.014	33.328	0.262	0.262	0.000	0.000	0.000	0.000
334	A	339	ARG	1	0.711	0.846	26.666	11.852	11.852	0.000	0.000	0.000	0.000
335	A	340	SER	0	-0.001	0.002	32.193	-0.115	-0.115	0.000	0.000	0.000	0.000
336	A	341	PRO	0	-0.024	-0.013	31.271	0.094	0.094	0.000	0.000	0.000	0.000
337	A	342	ASN	0	0.036	-0.010	27.607	-0.656	-0.656	0.000	0.000	0.000	0.000
338	A	343	ARG	1	0.958	0.985	27.385	10.896	10.896	0.000	0.000	0.000	0.000
339	A	344	HIS	0	0.024	0.015	24.137	-1.008	-1.008	0.000	0.000	0.000	0.000
340	A	345	ILE	0	0.011	-0.007	19.182	0.365	0.365	0.000	0.000	0.000	0.000
341	A	346	GLY	0	0.028	0.019	22.245	-0.464	-0.464	0.000	0.000	0.000	0.000
342	A	347	PHE	0	0.002	-0.011	23.307	0.021	0.021	0.000	0.000	0.000	0.000
343	A	348	GLY	0	0.015	0.013	21.983	0.259	0.259	0.000	0.000	0.000	0.000
344	A	349	GLY	0	0.005	-0.019	23.044	0.203	0.203	0.000	0.000	0.000	0.000
345	A	350	GLY	0	0.045	0.033	24.661	-0.130	-0.130	0.000	0.000	0.000	0.000
346	A	351	ILE	0	0.006	-0.002	26.422	0.296	0.296	0.000	0.000	0.000	0.000
347	A	352	HIS	0	0.026	0.010	24.384	-0.035	-0.035	0.000	0.000	0.000	0.000
348	A	353	PHE	0	-0.024	0.015	26.069	-0.144	-0.144	0.000	0.000	0.000	0.000
349	A	354	CYS	0	0.005	0.007	26.749	0.570	0.570	0.000	0.000	0.000	0.000
350	A	355	LEU	0	0.003	-0.002	28.289	0.243	0.243	0.000	0.000	0.000	0.000
351	A	356	GLY	0	0.073	0.031	30.999	0.307	0.307	0.000	0.000	0.000	0.000
352	A	357	ALA	0	-0.018	-0.009	30.021	0.079	0.079	0.000	0.000	0.000	0.000
353	A	358	MET	0	-0.033	-0.001	31.460	0.092	0.092	0.000	0.000	0.000	0.000
354	A	359	LEU	0	0.047	0.022	34.653	0.125	0.125	0.000	0.000	0.000	0.000
355	A	360	ALA	0	0.066	0.032	30.710	0.097	0.097	0.000	0.000	0.000	0.000
356	A	361	ARG	1	0.788	0.859	30.610	10.117	10.117	0.000	0.000	0.000	0.000
357	A	362	ILE	0	-0.029	-0.006	34.070	0.114	0.114	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.797	-0.916	34.318	-9.049	-9.049	0.000	0.000	0.000	0.000
359	A	364	ALA	0	0.009	0.008	32.443	0.095	0.095	0.000	0.000	0.000	0.000
360	A	365	ALA	0	0.006	0.004	34.494	0.076	0.076	0.000	0.000	0.000	0.000
361	A	366	ILE	0	-0.011	0.017	37.264	0.175	0.175	0.000	0.000	0.000	0.000
362	A	367	ALA	0	0.009	0.013	35.711	0.156	0.156	0.000	0.000	0.000	0.000
363	A	368	PHE	0	0.003	-0.005	31.176	0.095	0.095	0.000	0.000	0.000	0.000
364	A	369	SER	0	0.000	-0.018	37.318	0.224	0.224	0.000	0.000	0.000	0.000
365	A	370	THR	0	-0.041	-0.030	40.838	0.289	0.289	0.000	0.000	0.000	0.000
366	A	371	LEU	0	0.003	-0.010	36.916	0.149	0.149	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.013	0.003	37.784	0.120	0.120	0.000	0.000	0.000	0.000
368	A	373	ARG	1	0.867	0.936	41.694	7.398	7.398	0.000	0.000	0.000	0.000
369	A	374	ARG	1	0.775	0.883	44.617	6.929	6.929	0.000	0.000	0.000	0.000
370	A	375	LEU	0	-0.020	-0.001	41.920	0.140	0.140	0.000	0.000	0.000	0.000
371	A	376	PRO	0	0.056	0.030	43.214	-0.163	-0.163	0.000	0.000	0.000	0.000
372	A	377	ARG	1	0.933	0.965	43.675	6.569	6.569	0.000	0.000	0.000	0.000
373	A	378	ILE	0	-0.018	0.001	38.245	-0.054	-0.054	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.872	-0.934	37.776	-8.519	-8.519	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.011	-0.013	31.346	-0.021	-0.021	0.000	0.000	0.000	0.000
376	A	381	ALA	0	-0.034	-0.019	35.421	0.181	0.181	0.000	0.000	0.000	0.000
377	A	382	THR	0	-0.029	-0.003	30.879	0.160	0.160	0.000	0.000	0.000	0.000
378	A	383	SER	0	-0.048	-0.045	29.586	-0.113	-0.113	0.000	0.000	0.000	0.000
379	A	384	THR	0	0.036	-0.008	26.821	-0.088	-0.088	0.000	0.000	0.000	0.000
380	A	385	ARG	1	0.917	0.955	25.013	11.390	11.390	0.000	0.000	0.000	0.000
381	A	386	ASP	-1	-0.806	-0.877	25.019	-11.141	-11.141	0.000	0.000	0.000	0.000
382	A	387	ILE	0	-0.054	-0.012	24.622	0.137	0.137	0.000	0.000	0.000	0.000
383	A	388	VAL	0	0.006	0.006	21.988	-0.629	-0.629	0.000	0.000	0.000	0.000
384	A	389	TRP	0	0.039	0.018	19.774	0.340	0.340	0.000	0.000	0.000	0.000
385	A	390	SER	0	-0.041	-0.030	19.526	-0.385	-0.385	0.000	0.000	0.000	0.000
386	A	391	GLU	-1	-0.797	-0.872	15.079	-18.161	-18.161	0.000	0.000	0.000	0.000
387	A	392	TRP	0	0.000	0.026	8.343	-0.660	-0.660	0.000	0.000	0.000	0.000
388	A	393	PRO	0	-0.053	-0.032	11.907	-0.479	-0.479	0.000	0.000	0.000	0.000
389	A	394	THR	0	-0.039	-0.053	13.793	1.199	1.199	0.000	0.000	0.000	0.000
390	A	395	ILE	0	-0.004	-0.005	17.492	-0.339	-0.339	0.000	0.000	0.000	0.000
391	A	396	ARG	1	0.746	0.882	17.219	17.221	17.221	0.000	0.000	0.000	0.000
392	A	397	GLY	0	0.064	0.009	20.127	0.600	0.600	0.000	0.000	0.000	0.000
393	A	398	PRO	0	-0.020	-0.004	22.561	-0.384	-0.384	0.000	0.000	0.000	0.000
394	A	399	ALA	0	-0.013	-0.007	24.553	0.249	0.249	0.000	0.000	0.000	0.000
395	A	400	ALA	0	-0.038	-0.027	26.101	0.432	0.432	0.000	0.000	0.000	0.000
396	A	401	VAL	0	0.009	-0.002	28.806	-0.339	-0.339	0.000	0.000	0.000	0.000
397	A	402	PRO	0	-0.021	0.010	31.314	0.350	0.350	0.000	0.000	0.000	0.000
398	A	403	VAL	0	0.009	0.003	34.566	-0.100	-0.100	0.000	0.000	0.000	0.000
399	A	404	VAL	0	0.002	-0.011	37.232	0.207	0.207	0.000	0.000	0.000	0.000
400	A	405	PHE	0	0.006	-0.008	40.757	-0.112	-0.112	0.000	0.000	0.000	0.000
401	A	406	HIS	0	-0.052	-0.017	43.474	0.166	0.166	0.000	0.000	0.000	0.000
402	A	407	HIS	0	-0.049	-0.035	41.577	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	408	HIS	-1	-0.940	-0.959	46.812	-6.458	-6.458	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:6:ALA)