FMO DATABASE

FMODB ID: M2MQZ

Calculation Name: 2V4J-A-Xray549

Preferred Name:

Target Type:

Ligand Name: siroheme | 3,3',3'',3'''-[(1r,2s,3s,4s,7s,8s,11s,12s,13s,16s,19s)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-1,2,3,4,7,8,11,12,13,16,19,20,22,24-tetradecahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate | iron/sulfur cluster | sulfite ion

Ligand 3-letter code: SRM | SH0 | SF4 | SO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V4J

Chain ID: A

ChEMBL ID:

UniProt ID: P45574

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	436
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7162037.129565
FMO2-HF: Nuclear repulsion	6987581.210536
FMO2-HF: Total energy	-174455.919028
FMO2-MP2: Total energy	-174955.933354

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-353.123	-356.248	32.766	-16.554	-13.085	-0.163

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.767 / q_NPA : 0.860

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	4	HIS	0	-0.011	-0.016	2.756	13.620	16.305	0.302	-1.316	-1.671	-0.004
44	A	45	ASP	-1	-0.837	-0.915	1.805	-104.186	-108.521	15.895	-6.467	-5.093	-0.070
45	A	46	CYS	0	-0.049	-0.009	3.433	-9.133	-8.557	0.010	-0.355	-0.230	-0.003
47	A	48	GLU	-1	-0.832	-0.912	2.758	-59.290	-58.285	0.058	-0.449	-0.614	-0.003
48	A	49	ASP	-1	-0.744	-0.860	1.701	-119.529	-123.226	16.502	-7.812	-4.993	-0.082
49	A	50	LEU	0	-0.040	-0.006	3.925	8.490	8.714	0.001	-0.104	-0.121	-0.001
90	A	91	PHE	0	-0.014	0.001	4.279	-5.845	-5.654	-0.001	-0.024	-0.166	0.000
91	A	92	PRO	0	0.037	0.025	4.042	4.668	4.845	0.000	-0.022	-0.155	0.000
92	A	93	GLY	0	0.027	0.009	4.439	6.484	6.533	-0.001	-0.005	-0.042	0.000
4	A	5	ALA	0	-0.031	-0.016	5.983	2.607	2.607	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.021	-0.037	9.250	-1.226	-1.226	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.026	0.026	11.737	1.408	1.408	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.855	0.933	15.142	19.472	19.472	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.001	-0.007	11.782	0.991	0.991	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.799	-0.878	13.836	-22.694	-22.694	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.065	-0.040	16.347	1.663	1.663	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.030	-0.004	18.114	1.009	1.009	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.788	-0.830	15.301	-20.656	-20.656	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.086	-0.032	19.352	0.836	0.836	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.011	0.001	23.020	0.055	0.055	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.032	-0.030	25.530	-0.175	-0.175	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.019	-0.003	23.615	0.497	0.497	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.017	0.008	22.557	-0.412	-0.412	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.005	-0.021	18.301	-0.502	-0.502	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.035	0.004	15.314	-0.294	-0.294	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.015	0.005	13.082	-1.460	-1.460	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.009	-0.041	13.323	-1.187	-1.187	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.932	-0.942	14.749	-18.841	-18.841	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.003	-0.010	9.564	-0.844	-0.844	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.806	0.881	10.077	21.778	21.778	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.074	-0.040	11.085	-0.632	-0.632	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.824	-0.918	11.251	-22.838	-22.838	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.032	-0.024	6.852	-1.100	-1.100	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.027	-0.014	8.570	-1.148	-1.148	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.075	-0.052	10.818	1.234	1.234	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.829	0.916	8.591	29.957	29.957	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.054	-0.033	7.850	0.188	0.188	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.055	-0.024	9.618	1.170	1.170	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.020	0.001	13.020	2.336	2.336	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.007	-0.005	14.577	1.178	1.178	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.849	0.928	17.720	17.036	17.036	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.029	-0.002	17.897	0.633	0.633	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.022	-0.011	15.973	0.628	0.628	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.912	-0.946	15.286	-20.162	-20.162	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.080	-0.045	11.616	0.055	0.055	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.029	-0.013	12.636	-0.617	-0.617	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.097	-0.040	10.476	0.211	0.211	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.015	0.015	5.825	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.076	0.041	7.092	-0.643	-0.643	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.033	0.000	5.956	-1.002	-1.002	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.011	-0.004	7.282	4.254	4.254	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.051	0.025	6.145	3.338	3.338	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.055	-0.030	7.140	4.528	4.528	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.025	-0.004	9.379	3.135	3.135	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.769	-0.893	10.354	-19.800	-19.800	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.028	-0.007	10.484	1.706	1.706	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.065	-0.066	12.372	1.309	1.309	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.063	-0.035	14.923	1.495	1.495	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.973	-0.986	14.987	-16.970	-16.970	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.859	-0.930	15.410	-18.339	-18.339	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.015	0.008	18.076	0.904	0.904	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.960	-0.964	18.427	-13.970	-13.970	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.042	-0.015	17.041	-1.598	-1.598	0.000	0.000	0.000	0.000
63	A	64	HIS	1	0.878	0.905	12.862	20.673	20.673	0.000	0.000	0.000	0.000
64	A	65	TRP	0	-0.016	-0.001	10.496	-1.301	-1.301	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.901	0.959	15.731	19.942	19.942	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.005	-0.005	18.352	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.009	0.003	21.934	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.043	0.022	20.964	-0.803	-0.803	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.063	-0.029	21.935	0.195	0.195	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.001	-0.002	20.274	-0.235	-0.235	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.010	-0.012	23.668	0.255	0.255	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.040	0.030	25.047	-0.494	-0.494	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.001	-0.010	27.552	0.438	0.438	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.029	0.000	30.688	0.120	0.120	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.054	-0.053	30.122	0.414	0.414	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.002	-0.004	31.400	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.045	-0.031	28.699	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.033	0.025	27.380	0.101	0.101	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.022	-0.016	21.411	-0.479	-0.479	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.099	-0.048	20.922	0.644	0.644	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.053	0.029	19.489	-0.805	-0.805	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.869	0.914	15.791	16.652	16.652	0.000	0.000	0.000	0.000
83	A	84	TYR	0	0.045	0.022	14.038	-0.541	-0.541	0.000	0.000	0.000	0.000
84	A	85	CYS	0	0.009	0.050	10.497	0.747	0.747	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.845	-0.933	12.486	-19.935	-19.935	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.051	0.020	10.701	-0.457	-0.457	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.008	-0.020	9.360	-2.612	-2.612	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.922	-0.962	8.497	-26.063	-26.063	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.860	0.933	6.159	23.400	23.400	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.023	-0.011	5.495	6.155	6.155	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.001	0.000	8.203	4.046	4.046	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.019	-0.013	10.306	3.559	3.559	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.047	0.011	10.237	-1.874	-1.874	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.018	0.005	13.271	1.554	1.554	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.013	-0.007	16.558	-0.617	-0.617	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.013	0.012	18.896	0.824	0.824	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.849	0.931	21.715	12.319	12.319	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.040	0.017	24.012	0.230	0.230	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.019	0.011	26.748	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.021	-0.014	29.776	-0.326	-0.326	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.014	0.018	31.276	0.273	0.273	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.039	0.008	34.447	-0.226	-0.226	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.001	0.004	36.154	0.182	0.182	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.744	0.866	30.060	10.171	10.171	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.039	-0.018	32.653	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.029	-0.018	28.877	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.015	0.007	32.288	0.093	0.093	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.019	-0.015	29.291	-0.271	-0.271	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.927	-0.950	28.464	-10.633	-10.633	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.034	0.004	28.603	-0.442	-0.442	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.030	0.004	25.620	-0.353	-0.353	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.944	0.986	24.325	10.729	10.729	0.000	0.000	0.000	0.000
116	A	117	GLN	0	0.009	0.000	23.927	-0.555	-0.555	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.001	0.000	22.767	-0.329	-0.329	0.000	0.000	0.000	0.000
118	A	119	CYS	0	-0.070	-0.041	20.295	-0.694	-0.694	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.896	-0.956	19.447	-14.799	-14.799	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.018	-0.002	19.956	-0.559	-0.559	0.000	0.000	0.000	0.000
121	A	122	TRP	0	-0.039	-0.033	15.073	-0.547	-0.547	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.796	-0.877	15.352	-20.520	-20.520	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.013	0.012	14.528	-1.536	-1.536	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.780	0.860	15.411	13.852	13.852	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.051	0.015	14.103	0.210	0.210	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.020	-0.033	10.528	-0.937	-0.937	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.056	0.040	11.063	-1.482	-1.482	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.041	-0.009	10.421	1.191	1.191	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.024	0.008	14.519	0.830	0.830	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.091	-0.055	18.117	0.142	0.142	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.054	0.044	20.990	0.390	0.390	0.000	0.000	0.000	0.000
132	A	133	HIS	0	0.019	0.018	24.101	0.400	0.400	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.041	0.029	25.224	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.029	-0.032	25.982	0.569	0.569	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.116	-0.055	28.815	0.526	0.526	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.054	0.029	29.607	0.387	0.387	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.792	-0.865	26.791	-11.261	-11.261	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.062	0.036	23.704	-0.321	-0.321	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.065	-0.031	20.046	0.046	0.046	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.045	0.030	18.759	-0.409	-0.409	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.012	-0.006	13.948	0.147	0.147	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.047	0.030	12.872	-1.530	-1.530	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.015	-0.012	13.302	-0.834	-0.834	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.027	0.004	11.432	-1.154	-1.154	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.021	-0.022	14.944	0.765	0.765	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.006	-0.013	16.704	0.665	0.665	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.089	0.057	16.063	0.924	0.924	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.055	-0.015	19.113	0.324	0.324	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.781	-0.901	21.654	-11.358	-11.358	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.891	-0.928	20.981	-13.221	-13.221	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.007	0.001	18.246	0.401	0.401	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.014	0.012	22.832	0.395	0.395	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.009	0.022	26.217	0.637	0.637	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.808	-0.904	22.893	-13.510	-13.510	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.026	-0.018	24.196	0.269	0.269	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.012	-0.019	27.511	0.472	0.472	0.000	0.000	0.000	0.000
157	A	158	HIS	1	0.806	0.910	30.196	10.353	10.353	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.015	0.000	26.785	0.544	0.544	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.009	0.004	26.087	0.208	0.208	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.037	0.004	29.721	0.196	0.196	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.020	-0.011	28.860	0.182	0.182	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.717	-0.830	30.281	-10.168	-10.168	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.054	-0.036	25.793	-0.331	-0.331	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.031	0.015	27.910	0.412	0.412	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.040	0.021	29.523	0.054	0.054	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.129	-0.078	26.877	-0.277	-0.277	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.090	0.052	29.404	0.149	0.149	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.029	-0.015	31.377	-0.122	-0.122	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.054	0.029	32.445	0.067	0.067	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.045	0.043	35.975	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.677	0.810	29.853	9.918	9.918	0.000	0.000	0.000	0.000
172	A	173	THR	0	0.025	-0.023	30.512	0.295	0.295	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.007	0.021	33.585	-0.128	-0.128	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.788	-0.882	33.595	-9.732	-9.732	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.029	-0.010	36.411	0.185	0.185	0.000	0.000	0.000	0.000
176	A	177	CYS	-1	-0.900	-0.788	37.665	-7.877	-7.877	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.002	0.002	38.928	-0.068	-0.068	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.118	0.026	40.331	0.109	0.109	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.874	0.920	43.980	6.505	6.505	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.032	0.000	41.623	0.030	0.030	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.924	0.948	38.036	8.126	8.126	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.032	0.009	44.017	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.858	-0.933	46.237	-6.672	-6.672	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.010	-0.033	47.461	0.118	0.118	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.009	0.014	47.104	0.022	0.022	0.000	0.000	0.000	0.000
186	A	187	CYS	0	-0.059	-0.019	48.808	0.146	0.146	0.000	0.000	0.000	0.000
187	A	188	TYR	0	0.028	0.003	45.575	0.076	0.076	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.866	-0.948	45.200	-7.231	-7.231	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.020	-0.070	42.843	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.016	-0.022	39.035	0.013	0.013	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.028	0.015	41.482	-0.163	-0.163	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.026	0.021	43.927	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.050	-0.015	38.115	-0.131	-0.131	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.022	0.004	38.565	-0.135	-0.135	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.777	-0.879	40.670	-7.137	-7.137	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.000	-0.009	42.900	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.088	-0.065	36.261	-0.217	-0.217	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.053	-0.024	39.136	-0.282	-0.282	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.874	-0.917	40.995	-6.933	-6.933	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.028	-0.051	41.085	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.023	-0.033	35.899	-0.442	-0.442	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.891	-0.938	37.351	-8.381	-8.381	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.790	-0.914	37.874	-7.949	-7.949	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.057	-0.004	32.984	-0.222	-0.222	0.000	0.000	0.000	0.000
205	A	206	HIS	1	0.851	0.930	32.017	9.367	9.367	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.821	0.905	33.412	8.247	8.247	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.110	-0.056	32.843	0.197	0.197	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.059	0.044	35.985	0.045	0.045	0.000	0.000	0.000	0.000
209	A	210	PHE	0	0.015	0.023	38.754	0.161	0.161	0.000	0.000	0.000	0.000
210	A	211	PRO	0	0.056	0.043	39.082	-0.260	-0.260	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.064	-0.052	33.609	-0.495	-0.495	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.861	0.948	31.522	9.864	9.864	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.085	0.052	35.959	0.146	0.146	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.833	0.908	32.083	9.522	9.522	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.104	0.062	37.877	0.161	0.161	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.779	0.893	34.264	8.845	8.845	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.063	0.042	40.086	0.174	0.174	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.738	-0.847	41.753	-7.983	-7.983	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.065	-0.015	43.617	0.193	0.193	0.000	0.000	0.000	0.000
220	A	221	CYS	0	-0.069	-0.012	46.132	0.183	0.183	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.062	-0.001	46.504	-0.167	-0.167	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.031	-0.019	44.855	0.035	0.035	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.010	0.017	42.967	-0.124	-0.124	0.000	0.000	0.000	0.000
224	A	225	CYS	0	-0.017	-0.018	39.631	-0.158	-0.158	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.007	0.009	36.176	-0.300	-0.300	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.048	-0.030	37.482	-0.193	-0.193	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.018	-0.020	39.394	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.004	0.014	40.826	-0.070	-0.070	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.017	-0.001	38.976	0.068	0.068	0.000	0.000	0.000	0.000
230	A	231	ARG	1	0.846	0.916	31.931	9.467	9.467	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.001	-0.011	36.686	-0.266	-0.266	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.788	-0.857	38.838	-8.194	-8.194	0.000	0.000	0.000	0.000
233	A	234	PHE	0	0.058	0.039	41.522	0.182	0.182	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.043	-0.034	42.576	-0.120	-0.120	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.092	0.045	44.169	0.198	0.198	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.019	0.002	45.504	-0.128	-0.128	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.005	0.008	47.525	0.161	0.161	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.011	-0.029	49.682	0.053	0.053	0.000	0.000	0.000	0.000
239	A	240	TRP	0	-0.012	-0.014	53.076	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.834	0.911	56.792	5.286	5.286	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.779	-0.873	60.264	-5.313	-5.313	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.905	-0.965	61.339	-5.028	-5.028	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.066	-0.034	58.212	-0.063	-0.063	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.814	0.904	58.768	5.601	5.601	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.006	-0.021	60.698	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.820	-0.893	61.245	-5.122	-5.122	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.030	-0.016	63.217	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.974	-0.972	63.985	-4.940	-4.940	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.039	0.020	59.724	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.021	-0.014	60.958	-0.058	-0.058	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.867	0.925	62.441	4.766	4.766	0.000	0.000	0.000	0.000
252	A	253	ALA	0	0.075	0.048	60.758	0.013	0.013	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.038	-0.013	53.989	-0.065	-0.065	0.000	0.000	0.000	0.000
254	A	255	VAL	0	-0.036	-0.017	59.857	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.045	-0.015	62.895	0.033	0.033	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.040	-0.017	59.160	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.957	-0.967	58.410	-5.441	-5.441	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.077	-0.045	56.009	-0.139	-0.139	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.922	0.942	48.862	6.586	6.586	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.084	0.035	52.967	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.010	-0.003	47.318	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.029	0.028	48.045	-0.173	-0.173	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.034	-0.021	48.818	-0.057	-0.057	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.014	0.004	45.069	-0.099	-0.099	0.000	0.000	0.000	0.000
265	A	266	HIS	0	-0.010	-0.010	45.188	-0.179	-0.179	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.032	-0.030	46.655	0.034	0.034	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.012	0.006	44.923	0.026	0.026	0.000	0.000	0.000	0.000
268	A	269	ARG	1	0.880	0.940	45.850	6.640	6.640	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.858	-0.919	49.010	-5.843	-5.843	0.000	0.000	0.000	0.000
270	A	271	TRP	0	-0.034	-0.032	48.630	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.010	0.020	54.474	0.095	0.095	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.893	0.931	57.139	5.287	5.287	0.000	0.000	0.000	0.000
273	A	274	PHE	0	0.019	0.003	56.965	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.822	-0.905	59.056	-5.085	-5.085	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.007	0.002	60.322	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.866	-0.940	61.613	-4.939	-4.939	0.000	0.000	0.000	0.000
277	A	278	ALA	0	-0.027	-0.022	60.602	-0.041	-0.041	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.891	-0.952	55.646	-5.911	-5.911	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.020	-0.026	56.612	-0.119	-0.119	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.002	0.016	58.787	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.003	-0.015	61.507	0.024	0.024	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.866	0.942	52.995	5.910	5.910	0.000	0.000	0.000	0.000
283	A	284	CYS	0	0.015	0.037	57.049	-0.082	-0.082	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.019	-0.012	55.848	0.085	0.085	0.000	0.000	0.000	0.000
285	A	286	SER	0	0.006	-0.035	58.473	0.016	0.016	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.831	0.934	60.492	5.457	5.457	0.000	0.000	0.000	0.000
287	A	288	CYS	0	0.019	0.023	61.796	0.059	0.059	0.000	0.000	0.000	0.000
288	A	289	MET	0	-0.018	0.000	60.358	0.008	0.008	0.000	0.000	0.000	0.000
289	A	290	LYS	1	0.954	0.970	64.744	4.724	4.724	0.000	0.000	0.000	0.000
290	A	291	TRP	0	0.047	0.024	65.865	-0.045	-0.045	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.809	-0.887	67.888	-4.516	-4.516	0.000	0.000	0.000	0.000
292	A	293	GLY	0	-0.003	0.004	69.880	0.070	0.070	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.131	-0.074	70.681	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.921	0.952	68.621	4.447	4.447	0.000	0.000	0.000	0.000
295	A	296	LEU	0	0.018	0.014	61.831	0.005	0.005	0.000	0.000	0.000	0.000
296	A	297	SER	0	-0.043	-0.027	66.430	0.049	0.049	0.000	0.000	0.000	0.000
297	A	298	ILE	0	0.028	-0.009	61.088	-0.046	-0.046	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.876	-0.930	65.236	-4.773	-4.773	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.020	-0.034	62.677	-0.153	-0.153	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.939	0.984	63.304	4.710	4.710	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.865	-0.919	64.205	-5.001	-5.001	0.000	0.000	0.000	0.000
302	A	303	CYS	0	-0.047	0.004	59.518	-0.141	-0.141	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.024	-0.018	56.285	-0.041	-0.041	0.000	0.000	0.000	0.000
304	A	305	ARG	1	0.944	0.969	55.182	5.624	5.624	0.000	0.000	0.000	0.000
305	A	306	CYS	0	-0.031	-0.014	52.682	-0.092	-0.092	0.000	0.000	0.000	0.000
306	A	307	MET	0	0.064	0.039	49.771	-0.047	-0.047	0.000	0.000	0.000	0.000
307	A	308	HIS	0	-0.047	-0.014	51.940	-0.068	-0.068	0.000	0.000	0.000	0.000
308	A	309	CYS	0	0.009	0.005	52.942	-0.040	-0.040	0.000	0.000	0.000	0.000
309	A	310	ILE	0	0.029	0.020	52.225	0.024	0.024	0.000	0.000	0.000	0.000
310	A	311	ASN	0	-0.003	-0.013	48.670	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.022	-0.020	50.680	-0.092	-0.092	0.000	0.000	0.000	0.000
312	A	313	MET	0	-0.025	-0.013	53.100	0.047	0.047	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.060	0.045	50.678	0.105	0.105	0.000	0.000	0.000	0.000
314	A	315	ARG	1	0.923	0.966	53.533	5.781	5.781	0.000	0.000	0.000	0.000
315	A	316	ALA	0	-0.008	-0.005	55.965	0.084	0.084	0.000	0.000	0.000	0.000
316	A	317	LEU	0	-0.049	-0.012	57.044	0.112	0.112	0.000	0.000	0.000	0.000
317	A	318	HIS	0	-0.001	-0.006	55.345	-0.175	-0.175	0.000	0.000	0.000	0.000
318	A	319	ILE	0	-0.003	-0.001	52.571	0.092	0.092	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.051	0.035	56.321	0.058	0.058	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.844	-0.923	57.713	-5.569	-5.569	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.867	-0.916	59.191	-5.205	-5.205	0.000	0.000	0.000	0.000
322	A	323	ARG	1	0.809	0.880	53.747	5.833	5.833	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.071	0.034	53.695	0.058	0.058	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.035	-0.016	49.671	-0.123	-0.123	0.000	0.000	0.000	0.000
325	A	326	SER	0	-0.031	-0.020	50.981	0.126	0.126	0.000	0.000	0.000	0.000
326	A	327	ILE	0	0.037	0.027	48.164	-0.163	-0.163	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.043	-0.021	46.922	0.142	0.142	0.000	0.000	0.000	0.000
328	A	329	CYS	0	0.011	0.011	45.886	-0.191	-0.191	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.041	0.012	43.958	0.067	0.067	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.036	0.001	40.656	-0.040	-0.040	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.715	0.844	38.132	7.841	7.841	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.049	0.021	34.567	0.080	0.080	0.000	0.000	0.000	0.000
333	A	334	PRO	0	0.018	-0.009	35.173	0.120	0.120	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.001	0.025	33.802	0.183	0.183	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.034	-0.022	36.879	-0.145	-0.145	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.874	-0.941	39.327	-7.399	-7.399	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.006	-0.002	40.963	0.198	0.198	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.059	-0.025	39.292	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	GLN	0	-0.023	-0.023	40.901	0.152	0.152	0.000	0.000	0.000	0.000
340	A	341	MET	0	0.005	0.001	41.576	-0.169	-0.169	0.000	0.000	0.000	0.000
341	A	342	GLY	0	-0.009	-0.002	43.953	0.103	0.103	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.042	-0.019	45.568	0.124	0.124	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.033	-0.016	49.223	-0.036	-0.036	0.000	0.000	0.000	0.000
344	A	345	LEU	0	0.049	0.025	51.011	0.097	0.097	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.056	0.023	52.746	0.144	0.144	0.000	0.000	0.000	0.000
346	A	347	PRO	0	-0.017	-0.021	53.729	-0.088	-0.088	0.000	0.000	0.000	0.000
347	A	348	PHE	0	-0.024	-0.006	55.338	-0.048	-0.048	0.000	0.000	0.000	0.000
348	A	349	VAL	0	-0.003	0.015	52.457	0.092	0.092	0.000	0.000	0.000	0.000
349	A	350	ALA	0	0.044	0.028	54.575	-0.042	-0.042	0.000	0.000	0.000	0.000
350	A	351	ALA	0	-0.013	-0.024	50.167	-0.098	-0.098	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.952	-0.982	51.130	-5.966	-5.966	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.876	-0.932	48.517	-6.724	-6.724	0.000	0.000	0.000	0.000
353	A	354	PRO	0	-0.023	0.005	49.830	0.143	0.143	0.000	0.000	0.000	0.000
354	A	355	PHE	0	-0.015	-0.040	47.433	-0.132	-0.132	0.000	0.000	0.000	0.000
355	A	356	ASP	-1	-0.788	-0.894	50.265	-6.342	-6.342	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.884	-0.953	52.239	-5.966	-5.966	0.000	0.000	0.000	0.000
357	A	358	ILE	0	-0.099	-0.059	47.439	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.790	0.898	47.208	6.635	6.635	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.891	-0.946	49.213	-5.872	-5.872	0.000	0.000	0.000	0.000
360	A	361	VAL	0	-0.087	-0.045	50.216	0.060	0.060	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.042	-0.022	44.807	-0.054	-0.054	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.797	-0.874	47.583	-6.668	-6.668	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.942	0.992	49.221	5.872	5.872	0.000	0.000	0.000	0.000
364	A	365	ILE	0	-0.064	-0.038	46.379	0.003	0.003	0.000	0.000	0.000	0.000
365	A	366	TRP	0	-0.026	-0.037	41.435	-0.128	-0.128	0.000	0.000	0.000	0.000
366	A	367	ASP	-1	-0.852	-0.917	46.906	-6.473	-6.473	0.000	0.000	0.000	0.000
367	A	368	TRP	0	-0.044	-0.017	49.565	0.023	0.023	0.000	0.000	0.000	0.000
368	A	369	TRP	0	-0.067	-0.055	39.711	-0.102	-0.102	0.000	0.000	0.000	0.000
369	A	370	MET	0	-0.046	-0.038	43.877	-0.154	-0.154	0.000	0.000	0.000	0.000
370	A	371	GLU	-1	-0.902	-0.931	45.802	-6.822	-6.822	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.926	-0.962	48.625	-6.171	-6.171	0.000	0.000	0.000	0.000
372	A	373	GLY	0	-0.006	0.015	45.380	0.014	0.014	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.875	0.937	43.897	7.064	7.064	0.000	0.000	0.000	0.000
374	A	375	ASN	0	0.050	0.008	38.152	-0.263	-0.263	0.000	0.000	0.000	0.000
375	A	376	ARG	1	0.867	0.919	32.363	9.418	9.418	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.739	-0.796	38.472	-7.139	-7.139	0.000	0.000	0.000	0.000
377	A	378	ARG	1	0.771	0.848	36.684	8.405	8.405	0.000	0.000	0.000	0.000
378	A	379	LEU	0	0.097	0.067	41.106	0.138	0.138	0.000	0.000	0.000	0.000
379	A	380	GLY	0	0.078	0.016	43.392	0.177	0.177	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.805	-0.890	40.869	-7.884	-7.884	0.000	0.000	0.000	0.000
381	A	382	THR	0	0.028	-0.014	45.097	0.099	0.099	0.000	0.000	0.000	0.000
382	A	383	MET	0	-0.027	0.006	47.280	0.117	0.117	0.000	0.000	0.000	0.000
383	A	384	LYS	1	0.799	0.913	44.528	7.337	7.337	0.000	0.000	0.000	0.000
384	A	385	ARG	1	0.702	0.807	47.204	6.839	6.839	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.005	0.007	50.574	0.126	0.126	0.000	0.000	0.000	0.000
386	A	387	SER	0	-0.047	-0.018	52.766	0.181	0.181	0.000	0.000	0.000	0.000
387	A	388	PHE	0	0.049	0.007	51.473	-0.061	-0.061	0.000	0.000	0.000	0.000
388	A	389	GLN	0	0.044	0.006	54.212	-0.075	-0.075	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.867	0.942	53.970	5.757	5.757	0.000	0.000	0.000	0.000
390	A	391	LEU	0	0.036	0.018	50.155	-0.014	-0.014	0.000	0.000	0.000	0.000
391	A	392	LEU	0	-0.013	0.005	53.476	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.857	-0.903	56.643	-5.415	-5.415	0.000	0.000	0.000	0.000
393	A	394	VAL	0	-0.009	-0.010	52.731	0.050	0.050	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.040	-0.043	52.230	-0.029	-0.029	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.924	-0.953	55.263	-5.486	-5.486	0.000	0.000	0.000	0.000
396	A	397	ILE	0	-0.047	-0.017	55.126	0.077	0.077	0.000	0.000	0.000	0.000
397	A	398	ALA	0	0.002	-0.003	59.316	0.021	0.021	0.000	0.000	0.000	0.000
398	A	399	PRO	0	-0.021	-0.026	60.561	-0.051	-0.051	0.000	0.000	0.000	0.000
399	A	400	VAL	0	0.006	0.009	59.484	0.117	0.117	0.000	0.000	0.000	0.000
400	A	401	PRO	0	-0.005	-0.011	60.528	-0.078	-0.078	0.000	0.000	0.000	0.000
401	A	402	GLN	0	0.022	0.005	57.824	-0.014	-0.014	0.000	0.000	0.000	0.000
402	A	403	HIS	0	-0.009	0.004	55.743	-0.048	-0.048	0.000	0.000	0.000	0.000
403	A	404	VAL	0	-0.059	-0.019	55.617	-0.098	-0.098	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.939	0.974	53.170	6.037	6.037	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.940	-0.974	56.860	-5.582	-5.582	0.000	0.000	0.000	0.000
406	A	407	PRO	0	0.009	-0.004	59.307	-0.046	-0.046	0.000	0.000	0.000	0.000
407	A	408	ARG	1	0.838	0.911	60.232	5.220	5.220	0.000	0.000	0.000	0.000
408	A	409	THR	0	0.073	0.034	60.571	0.099	0.099	0.000	0.000	0.000	0.000
409	A	410	ASN	0	-0.023	0.003	58.937	0.120	0.120	0.000	0.000	0.000	0.000
410	A	411	PRO	0	0.061	0.024	62.618	-0.021	-0.021	0.000	0.000	0.000	0.000
411	A	412	TYR	0	-0.005	0.001	60.895	0.040	0.040	0.000	0.000	0.000	0.000
412	A	413	ILE	0	-0.020	-0.014	62.710	-0.112	-0.112	0.000	0.000	0.000	0.000
413	A	414	PHE	0	0.005	0.011	60.472	0.057	0.057	0.000	0.000	0.000	0.000
414	A	415	PHE	0	-0.017	-0.012	64.665	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	416	LYS	1	0.926	0.965	62.365	5.099	5.099	0.000	0.000	0.000	0.000
416	A	417	GLU	-1	-0.818	-0.902	67.757	-4.528	-4.528	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.883	-0.961	68.210	-4.725	-4.725	0.000	0.000	0.000	0.000
418	A	419	GLU	-1	-0.913	-0.956	70.379	-4.553	-4.553	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.097	-0.030	71.946	0.053	0.053	0.000	0.000	0.000	0.000
420	A	421	PRO	0	-0.038	-0.035	74.717	0.030	0.030	0.000	0.000	0.000	0.000
421	A	422	GLY	0	-0.040	-0.019	78.490	0.024	0.024	0.000	0.000	0.000	0.000
422	A	423	GLY	0	0.007	0.029	74.238	0.003	0.003	0.000	0.000	0.000	0.000
423	A	424	TRP	0	-0.096	-0.074	66.762	0.002	0.002	0.000	0.000	0.000	0.000
424	A	425	ASP	-1	-0.901	-0.934	73.696	-4.410	-4.410	0.000	0.000	0.000	0.000
425	A	426	ARG	1	0.907	0.948	75.570	4.337	4.337	0.000	0.000	0.000	0.000
426	A	427	ASP	-1	-0.756	-0.841	78.409	-3.944	-3.944	0.000	0.000	0.000	0.000
427	A	428	ILE	0	-0.004	-0.006	78.732	0.029	0.029	0.000	0.000	0.000	0.000
428	A	429	THR	0	-0.081	-0.080	81.592	0.054	0.054	0.000	0.000	0.000	0.000
429	A	430	GLU	-1	-0.817	-0.912	84.610	-3.674	-3.674	0.000	0.000	0.000	0.000
430	A	431	TYR	0	-0.019	0.003	81.376	0.034	0.034	0.000	0.000	0.000	0.000
431	A	432	ARG	1	0.841	0.887	81.623	3.955	3.955	0.000	0.000	0.000	0.000
432	A	433	LYS	1	0.865	0.935	86.313	3.705	3.705	0.000	0.000	0.000	0.000
433	A	434	ARG	1	0.871	0.936	84.405	3.849	3.849	0.000	0.000	0.000	0.000
434	A	435	HIS	0	-0.039	-0.005	84.269	0.027	0.027	0.000	0.000	0.000	0.000
435	A	436	LEU	0	0.027	0.022	86.124	-0.042	-0.042	0.000	0.000	0.000	0.000
436	A	437	ARG	0	0.057	0.038	83.225	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)